 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  01:30:09
 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_d16             
  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  0.677-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.722-  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  0.699-  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_d16             

 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  0.67726813
   0.33333333  0.66666667  0.72179662
   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  0.69949989
 
 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 55.66285025
  -0.00000000  2.04339972 59.32252757
   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 57.49001938
 


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


 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   :       9913.92 KBytes
  max/ min on nodes  :       2522.03       2431.77


 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    0.0041


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


    POTLOK:  cpu time    0.1275: real time    0.1280
    SETDIJ:  cpu time    0.3589: real time    0.3620
     EDDAV:  cpu time   25.6202: real time   25.6800
       DOS:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   26.1096: real time   26.1729

 eigenvalue-minimisations  :  8544
 total energy-change (2. order) : 0.1228794E+04  (-0.6614196E+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  =    202249.41440397
  -Hartree energ DENC   =   -212744.38836678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933943
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00724810
  eigenvalues    EBANDS =      -871.74499773
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1228.79445287 eV

  energy without entropy =     1228.80170096  energy(sigma->0) =     1228.79807692


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




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


     EDDAV:  cpu time   27.8080: real time   27.8732
       DOS:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   27.8097: real time   27.8749

 eigenvalue-minimisations  :  9048
 total energy-change (2. order) :-0.1225873E+04  (-0.1196065E+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  =    202249.41440397
  -Hartree energ DENC   =   -212744.38836678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933943
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00229682
  eigenvalues    EBANDS =     -2097.62269491
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.92170696 eV

  energy without entropy =        2.92400378  energy(sigma->0) =        2.92285537


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




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


     EDDAV:  cpu time   26.4527: real time   26.5095
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   26.4537: real time   26.5105

 eigenvalue-minimisations  :  8432
 total energy-change (2. order) :-0.1060346E+03  (-0.1051555E+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  =    202249.41440397
  -Hartree energ DENC   =   -212744.38836678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933943
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.65960466
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.11290597 eV

  energy without entropy =     -103.11290597  energy(sigma->0) =     -103.11290597


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




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


     EDDAV:  cpu time   29.0735: real time   29.1390
       DOS:  cpu time    0.0007: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   29.0743: real time   29.1397

 eigenvalue-minimisations  :  9536
 total energy-change (2. order) :-0.4240563E+01  (-0.4220046E+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  =    202249.41440397
  -Hartree energ DENC   =   -212744.38836678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933943
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.90016811
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.35346941 eV

  energy without entropy =     -107.35346941  energy(sigma->0) =     -107.35346941


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




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


     EDDAV:  cpu time   29.8814: real time   29.9471
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    1.1510: real time    1.1529
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   31.0362: real time   31.1038

 eigenvalue-minimisations  :  9928
 total energy-change (2. order) :-0.1352493E+00  (-0.1350116E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.8334777 magnetization 

 Broyden mixing:
  rms(total) = 0.23293E+01    rms(broyden)= 0.23292E+01
  rms(prec ) = 0.23333E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212744.38836678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933943
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.03541738
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48871869 eV

  energy without entropy =     -107.48871869  energy(sigma->0) =     -107.48871869


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




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


    POTLOK:  cpu time    0.0939: real time    0.0944
    SETDIJ:  cpu time    0.2268: real time    0.2272
     EDDAV:  cpu time   25.6871: real time   25.7412
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.8450: real time    0.8467
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   26.8576: real time   26.9142

 eigenvalue-minimisations  :  8376
 total energy-change (2. order) : 0.1858951E+01  (-0.1141932E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.7747275 magnetization 

 Broyden mixing:
  rms(total) = 0.18662E+01    rms(broyden)= 0.18662E+01
  rms(prec ) = 0.18693E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4197
  4.4197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212780.01795212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33129871
  PAW double counting   =      9722.98318326    -9266.89918751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2169.15101414
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62976815 eV

  energy without entropy =     -105.62976815  energy(sigma->0) =     -105.62976815


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




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


    POTLOK:  cpu time    0.0815: real time    0.0817
    SETDIJ:  cpu time    0.2269: real time    0.2272
     EDDAV:  cpu time   25.1605: real time   25.2147
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.6791: real time    0.6805
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   26.1527: real time   26.2088

 eigenvalue-minimisations  :  8096
 total energy-change (2. order) : 0.2919287E+01  (-0.1174741E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4592315 magnetization 

 Broyden mixing:
  rms(total) = 0.71894E+00    rms(broyden)= 0.71894E+00
  rms(prec ) = 0.72051E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9586
  1.3599  6.5572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212864.78351811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.07005164
  PAW double counting   =     10749.61234274   -10297.45558400
  entropy T*S    EENTRO =        -0.00000012
  eigenvalues    EBANDS =     -2076.27767739
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.71048160 eV

  energy without entropy =     -102.71048149  energy(sigma->0) =     -102.71048154


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




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


    POTLOK:  cpu time    0.0979: real time    0.0981
    SETDIJ:  cpu time    0.2262: real time    0.2265
     EDDAV:  cpu time   26.5820: real time   26.6381
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.6853: real time    0.6865
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   27.5975: real time   27.6554

 eigenvalue-minimisations  :  8728
 total energy-change (2. order) : 0.3352260E-01  (-0.3294544E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2179155 magnetization 

 Broyden mixing:
  rms(total) = 0.49255E+00    rms(broyden)= 0.49255E+00
  rms(prec ) = 0.49387E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5224
  8.1321  1.2176  1.2176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212847.92140932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.49113718
  PAW double counting   =     11408.32552257   -10957.99080195
  entropy T*S    EENTRO =        -0.00001147
  eigenvalues    EBANDS =     -2090.70529966
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67695900 eV

  energy without entropy =     -102.67694753  energy(sigma->0) =     -102.67695327


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




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


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.2363: real time    0.2367
     EDDAV:  cpu time   29.0464: real time   29.1085
       DOS:  cpu time    0.0014: real time    0.0013
    CHARGE:  cpu time    0.8357: real time    0.8371
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   30.2200: real time   30.2840

 eigenvalue-minimisations  :  9768
 total energy-change (2. order) :-0.1539370E+00  (-0.4684734E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0885607 magnetization 

 Broyden mixing:
  rms(total) = 0.35971E+00    rms(broyden)= 0.35971E+00
  rms(prec ) = 0.36157E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4510
  9.1085  1.0480  1.8238  1.8238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212840.99709528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32825187
  PAW double counting   =     11851.87815993   -11402.22925950
  entropy T*S    EENTRO =        -0.00001261
  eigenvalues    EBANDS =     -2096.93484408
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.83089602 eV

  energy without entropy =     -102.83088341  energy(sigma->0) =     -102.83088972


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




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


    POTLOK:  cpu time    0.1058: real time    0.1061
    SETDIJ:  cpu time    0.3020: real time    0.3024
     EDDAV:  cpu time   25.1847: real time   25.2375
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7266: real time    0.7278
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   26.3243: real time   26.3790

 eigenvalue-minimisations  :  8256
 total energy-change (2. order) : 0.1791135E+00  (-0.1632622E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1237901 magnetization 

 Broyden mixing:
  rms(total) = 0.24897E+00    rms(broyden)= 0.24897E+00
  rms(prec ) = 0.25035E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6842
  9.8561  4.5667  2.0233  0.9875  0.9875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212828.63022850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56699289
  PAW double counting   =     12187.16421629   -11737.03063219
  entropy T*S    EENTRO =        -0.00000060
  eigenvalues    EBANDS =     -2109.84603402
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.65178249 eV

  energy without entropy =     -102.65178189  energy(sigma->0) =     -102.65178219


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




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


    POTLOK:  cpu time    0.0928: real time    0.0929
    SETDIJ:  cpu time    0.4885: real time    0.4892
     EDDAV:  cpu time   24.8943: real time   24.9467
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7577: real time    0.7591
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   26.2383: real time   26.2928

 eigenvalue-minimisations  :  8168
 total energy-change (2. order) : 0.2182703E+00  (-0.8622824E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3256155 magnetization 

 Broyden mixing:
  rms(total) = 0.14768E+00    rms(broyden)= 0.14768E+00
  rms(prec ) = 0.14773E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1066
  9.8640  4.5608  2.0686  0.9801  0.9801  0.1860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212821.75448255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19376850
  PAW double counting   =     12479.41821551   -12027.78678221
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.62813512
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43351224 eV

  energy without entropy =     -102.43351223  energy(sigma->0) =     -102.43351223


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




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


    POTLOK:  cpu time    0.0980: real time    0.0982
    SETDIJ:  cpu time    0.2258: real time    0.2262
     EDDAV:  cpu time   26.9036: real time   26.9608
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7341: real time    0.7354
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   27.9672: real time   28.0262

 eigenvalue-minimisations  :  8912
 total energy-change (2. order) :-0.8832584E-02  (-0.8633841E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3372538 magnetization 

 Broyden mixing:
  rms(total) = 0.49154E-01    rms(broyden)= 0.49153E-01
  rms(prec ) = 0.49395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6895
  9.3733  4.6863  1.9863  0.9590  0.9590  0.4313  0.4313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212822.55609444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20253098
  PAW double counting   =     12484.43350728   -12032.78999292
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.85619935
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44234482 eV

  energy without entropy =     -102.44234481  energy(sigma->0) =     -102.44234481


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




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


    POTLOK:  cpu time    0.0973: real time    0.0975
    SETDIJ:  cpu time    0.2275: real time    0.2278
     EDDAV:  cpu time   25.5231: real time   25.5768
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7500: real time    0.7514
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   26.6033: real time   26.6589

 eigenvalue-minimisations  :  8472
 total energy-change (2. order) : 0.3879730E-02  (-0.8232479E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3364825 magnetization 

 Broyden mixing:
  rms(total) = 0.70525E-01    rms(broyden)= 0.70525E-01
  rms(prec ) = 0.70565E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5992
  9.3977  4.4929  2.1701  1.2932  1.2932  0.9267  0.9267  0.2930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212819.35463885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19053502
  PAW double counting   =     12420.82364045   -11969.15982671
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2121.06207863
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43846509 eV

  energy without entropy =     -102.43846508  energy(sigma->0) =     -102.43846509


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




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


    POTLOK:  cpu time    0.0932: real time    0.0934
    SETDIJ:  cpu time    0.2282: real time    0.2285
     EDDAV:  cpu time   26.2422: real time   26.2975
       DOS:  cpu time    0.0011: real time    0.0010
    CHARGE:  cpu time    0.7490: real time    0.7502
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   27.3179: real time   27.3750

 eigenvalue-minimisations  :  8664
 total energy-change (2. order) :-0.6929467E-04  (-0.1755380E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3265608 magnetization 

 Broyden mixing:
  rms(total) = 0.51119E-01    rms(broyden)= 0.51119E-01
  rms(prec ) = 0.51163E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9365
 10.0099  5.7876  4.2046  1.6047  1.6047  1.0985  0.9806  0.8367  0.3012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.03277720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18610288
  PAW double counting   =     12418.45924019   -11966.83346353
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.34154035
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43853438 eV

  energy without entropy =     -102.43853438  energy(sigma->0) =     -102.43853438


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




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


    POTLOK:  cpu time    0.0962: real time    0.0964
    SETDIJ:  cpu time    0.2357: real time    0.2361
     EDDAV:  cpu time   25.1422: real time   25.1941
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7343: real time    0.7356
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   26.2158: real time   26.2695

 eigenvalue-minimisations  :  8192
 total energy-change (2. order) : 0.7615917E-03  (-0.6178357E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3265231 magnetization 

 Broyden mixing:
  rms(total) = 0.44508E-01    rms(broyden)= 0.44508E-01
  rms(prec ) = 0.44517E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0001
  9.9108  7.7563  4.7022  1.8910  1.3278  1.3278  1.0264  0.8789  0.8789  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.14597814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25302663
  PAW double counting   =     12448.94437164   -11997.23959802
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.37349853
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43777279 eV

  energy without entropy =     -102.43777279  energy(sigma->0) =     -102.43777279


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




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


    POTLOK:  cpu time    0.0978: real time    0.1013
    SETDIJ:  cpu time    0.2235: real time    0.2253
     EDDAV:  cpu time   26.9174: real time   26.9758
       DOS:  cpu time    0.0027: real time    0.0027
    CHARGE:  cpu time    0.7550: real time    0.7566
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   28.0014: real time   28.0667

 eigenvalue-minimisations  :  9016
 total energy-change (2. order) :-0.1940333E-03  (-0.1514213E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3159500 magnetization 

 Broyden mixing:
  rms(total) = 0.43984E-01    rms(broyden)= 0.43984E-01
  rms(prec ) = 0.44002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7916
  9.9843  7.8073  4.8048  1.8724  1.3255  1.3255  1.1171  0.8893  0.8893  0.3008
  0.3910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.37616219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24990858
  PAW double counting   =     12433.00646266   -11981.33118782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.11089169
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43796683 eV

  energy without entropy =     -102.43796682  energy(sigma->0) =     -102.43796682


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




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


    POTLOK:  cpu time    0.0971: real time    0.0990
    SETDIJ:  cpu time    0.2282: real time    0.2285
     EDDAV:  cpu time   25.8564: real time   25.9105
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7462: real time    0.7475
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   26.9337: real time   26.9915

 eigenvalue-minimisations  :  8544
 total energy-change (2. order) :-0.5044101E-05  (-0.1437384E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3143164 magnetization 

 Broyden mixing:
  rms(total) = 0.43367E-01    rms(broyden)= 0.43367E-01
  rms(prec ) = 0.43384E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6267
  9.8993  7.8471  4.7863  1.9121  1.3506  1.3506  1.0859  0.8863  0.8863  0.3005
  0.6076  0.6076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.46480953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24704678
  PAW double counting   =     12433.93156008   -11982.26606548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.00960736
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43797187 eV

  energy without entropy =     -102.43797187  energy(sigma->0) =     -102.43797187


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




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


    POTLOK:  cpu time    0.0947: real time    0.0949
    SETDIJ:  cpu time    0.2263: real time    0.2266
     EDDAV:  cpu time   23.9535: real time   24.0038
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7545: real time    0.7559
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   25.0352: real time   25.0875

 eigenvalue-minimisations  :  7768
 total energy-change (2. order) : 0.1184960E-04  (-0.2167712E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3147651 magnetization 

 Broyden mixing:
  rms(total) = 0.44732E-01    rms(broyden)= 0.44732E-01
  rms(prec ) = 0.44749E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8515
  9.5725  8.9858  5.0104  3.3617  2.0508  2.0508  1.1364  1.1364  1.0531  0.8833
  0.8833  0.3006  0.6444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.25242910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24665512
  PAW double counting   =     12434.18854923   -11982.52185838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.22278053
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43796002 eV

  energy without entropy =     -102.43796002  energy(sigma->0) =     -102.43796002


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




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


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.2273: real time    0.2277
     EDDAV:  cpu time   25.0202: real time   25.0728
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7216: real time    0.7230
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   26.0715: real time   26.1260

 eigenvalue-minimisations  :  8208
 total energy-change (2. order) : 0.1770484E-03  (-0.2107441E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3175383 magnetization 

 Broyden mixing:
  rms(total) = 0.37729E-01    rms(broyden)= 0.37729E-01
  rms(prec ) = 0.37738E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8266
 10.0117  8.9932  5.2372  3.9853  2.3507  1.9571  1.1875  1.1875  0.3006  1.1053
  0.9048  0.9048  0.7237  0.7237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212819.91636202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24664704
  PAW double counting   =     12445.44098870   -11993.77837553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.55458480
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43778297 eV

  energy without entropy =     -102.43778297  energy(sigma->0) =     -102.43778297


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




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


    POTLOK:  cpu time    0.0974: real time    0.0976
    SETDIJ:  cpu time    0.2270: real time    0.2274
     EDDAV:  cpu time   25.1833: real time   25.2380
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7892: real time    0.7905
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   26.3037: real time   26.3604

 eigenvalue-minimisations  :  8208
 total energy-change (2. order) : 0.4362988E-04  (-0.1087591E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3201033 magnetization 

 Broyden mixing:
  rms(total) = 0.34363E-01    rms(broyden)= 0.34363E-01
  rms(prec ) = 0.34369E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6837
 10.2494  8.6632  5.4374  4.2732  2.0403  2.0403  1.1791  1.1791  1.0950  0.9114
  0.9114  0.3006  0.7290  0.7290  0.5177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212819.90488279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24874181
  PAW double counting   =     12451.66889072   -12000.00452333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.56986939
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43773934 eV

  energy without entropy =     -102.43773934  energy(sigma->0) =     -102.43773934


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




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


    POTLOK:  cpu time    0.0998: real time    0.0999
    SETDIJ:  cpu time    0.2264: real time    0.2266
     EDDAV:  cpu time   26.1559: real time   26.2107
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7792: real time    0.7807
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   27.2682: real time   27.3249

 eigenvalue-minimisations  :  8520
 total energy-change (2. order) : 0.9884499E-05  (-0.8346033E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3206945 magnetization 

 Broyden mixing:
  rms(total) = 0.33538E-01    rms(broyden)= 0.33538E-01
  rms(prec ) = 0.33544E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5609
 10.1901  8.4482  5.7172  4.3542  1.9626  1.9626  1.1545  1.0991  1.0991  0.3006
  0.9133  0.9133  0.7658  0.7658  0.6636  0.6636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212819.91432531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24923993
  PAW double counting   =     12453.91755570   -12002.25229978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.56180363
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43772946 eV

  energy without entropy =     -102.43772945  energy(sigma->0) =     -102.43772946


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




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


    POTLOK:  cpu time    0.0989: real time    0.0991
    SETDIJ:  cpu time    0.2275: real time    0.2278
     EDDAV:  cpu time   18.3399: real time   18.3787
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7347: real time    0.7360
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time   19.4088: real time   19.4493

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) : 0.3973531E-05  (-0.1279220E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3208589 magnetization 

 Broyden mixing:
  rms(total) = 0.33123E-01    rms(broyden)= 0.33123E-01
  rms(prec ) = 0.33128E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6722
 10.3235  8.1736  6.3224  4.5098  2.7239  2.7239  1.6142  1.3561  1.3561  0.3006
  1.0792  1.0792  0.8809  0.8809  0.7430  0.7430  0.6171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212819.91431461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24870947
  PAW double counting   =     12454.54484710   -12002.88007302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.56079806
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43772548 eV

  energy without entropy =     -102.43772548  energy(sigma->0) =     -102.43772548


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




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


    POTLOK:  cpu time    0.0980: real time    0.0983
    SETDIJ:  cpu time    0.2280: real time    0.2283
     EDDAV:  cpu time   22.9524: real time   23.0002
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7196: real time    0.7209
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   24.0050: real time   24.0546

 eigenvalue-minimisations  :  7368
 total energy-change (2. order) : 0.1825337E-04  (-0.5907992E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3212817 magnetization 

 Broyden mixing:
  rms(total) = 0.30070E-01    rms(broyden)= 0.30070E-01
  rms(prec ) = 0.30075E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7176
 10.4053  8.8898  6.2347  4.8620  3.4682  3.4682  1.6217  1.6217  1.1617  1.1617
  0.3006  0.9505  0.9448  0.9448  0.8045  0.8045  0.6361  0.6361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.04179807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24871995
  PAW double counting   =     12458.14088043   -12006.47558462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.43382856
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43770723 eV

  energy without entropy =     -102.43770723  energy(sigma->0) =     -102.43770723


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




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


    POTLOK:  cpu time    0.0961: real time    0.0963
    SETDIJ:  cpu time    0.2283: real time    0.2285
     EDDAV:  cpu time   24.1559: real time   24.2071
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7391: real time    0.7406
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   25.2265: real time   25.2795

 eigenvalue-minimisations  :  7960
 total energy-change (2. order) : 0.1016370E-04  (-0.7668146E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3217481 magnetization 

 Broyden mixing:
  rms(total) = 0.27877E-01    rms(broyden)= 0.27877E-01
  rms(prec ) = 0.27881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6160
 10.3910  9.0200  5.9270  4.1590  3.6930  3.6930  1.7386  1.7386  1.1797  1.1797
  0.3006  1.0286  1.0286  0.9355  0.8466  0.8466  0.7066  0.7066  0.5840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.10730448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24900423
  PAW double counting   =     12460.50362359   -12008.83732514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.36959890
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43769707 eV

  energy without entropy =     -102.43769706  energy(sigma->0) =     -102.43769707


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




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


    POTLOK:  cpu time    0.0977: real time    0.0978
    SETDIJ:  cpu time    0.2276: real time    0.2278
     EDDAV:  cpu time   16.6183: real time   16.6539
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7407: real time    0.7420
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   17.6926: real time   17.7298

 eigenvalue-minimisations  :  4712
 total energy-change (2. order) : 0.1840268E-05  (-0.1076660E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3217204 magnetization 

 Broyden mixing:
  rms(total) = 0.27185E-01    rms(broyden)= 0.27185E-01
  rms(prec ) = 0.27188E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5358
 10.3062  9.0545  5.6191  4.1751  4.1751  2.8588  1.9546  1.9546  1.3275  1.3275
  1.0659  1.0659  0.3006  0.9450  0.8791  0.8791  0.7799  0.7799  0.6334  0.6334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.12531406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24901211
  PAW double counting   =     12460.84367777   -12009.17785242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.35112225
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43769523 eV

  energy without entropy =     -102.43769522  energy(sigma->0) =     -102.43769522


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




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


    POTLOK:  cpu time    0.0951: real time    0.0953
    SETDIJ:  cpu time    0.4982: real time    0.4987
     EDDAV:  cpu time   16.8793: real time   16.9129
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6956: real time    0.6970
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time   18.1759: real time   18.2114

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.3030011E-05  (-0.6363018E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3218279 magnetization 

 Broyden mixing:
  rms(total) = 0.26529E-01    rms(broyden)= 0.26529E-01
  rms(prec ) = 0.26532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5581
 10.4547  9.1024  5.9103  4.4993  4.4993  2.3595  2.3595  2.3587  1.5277  1.5277
  0.3006  1.1149  1.1149  0.9829  0.9829  0.9401  0.8342  0.8342  0.7034  0.7034
  0.6085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.14015389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24933541
  PAW double counting   =     12461.39546157   -12009.72915694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.33708197
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43769220 eV

  energy without entropy =     -102.43769219  energy(sigma->0) =     -102.43769219


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




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


    POTLOK:  cpu time    0.0951: real time    0.0980
    SETDIJ:  cpu time    0.2265: real time    0.2268
     EDDAV:  cpu time   11.0842: real time   11.0996
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3709: real time    0.3711
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   11.7807: real time   11.7996

 eigenvalue-minimisations  :  7176
 total energy-change (2. order) : 0.1039212E-04  (-0.4067325E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3221927 magnetization 

 Broyden mixing:
  rms(total) = 0.23108E-01    rms(broyden)= 0.23108E-01
  rms(prec ) = 0.23111E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6005
 10.4470  8.9617  5.5522  5.0881  5.0881  3.0975  3.0975  2.1626  1.6896  1.6896
  1.1872  1.1872  0.3006  1.0474  1.0474  0.9682  0.8635  0.8635  0.7965  0.7965
  0.6504  0.6276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.19851660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24983431
  PAW double counting   =     12464.95526597   -12013.28858639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.27958273
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43768180 eV

  energy without entropy =     -102.43768180  energy(sigma->0) =     -102.43768180


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




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


    POTLOK:  cpu time    0.0501: real time    0.0501
    SETDIJ:  cpu time    0.1813: real time    0.1815
     EDDAV:  cpu time    6.6011: real time    6.6055
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3616: real time    0.3617
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    7.1981: real time    7.2029

 eigenvalue-minimisations  :  6944
 total energy-change (2. order) : 0.6936189E-05  (-0.2713273E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3224858 magnetization 

 Broyden mixing:
  rms(total) = 0.20098E-01    rms(broyden)= 0.20098E-01
  rms(prec ) = 0.20101E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5879
 10.5529  9.0203  5.8974  5.8974  5.2663  3.0361  3.0361  2.2139  1.8418  1.8418
  1.1887  1.1887  0.3006  1.0476  1.0476  0.9510  0.8930  0.8930  0.7981  0.7981
  0.6396  0.6396  0.5325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.24522578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25043645
  PAW double counting   =     12467.74378259   -12016.07639580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.23417597
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43767487 eV

  energy without entropy =     -102.43767486  energy(sigma->0) =     -102.43767487


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




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


    POTLOK:  cpu time    0.0475: real time    0.0475
    SETDIJ:  cpu time    0.1759: real time    0.1760
     EDDAV:  cpu time    6.2997: real time    6.3037
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3627: real time    0.3628
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    6.8907: real time    6.8949

 eigenvalue-minimisations  :  6536
 total energy-change (2. order) : 0.6126256E-05  (-0.2646478E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3227730 magnetization 

 Broyden mixing:
  rms(total) = 0.17178E-01    rms(broyden)= 0.17178E-01
  rms(prec ) = 0.17180E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4966
 10.5546  9.0272  5.9688  5.9688  5.2545  2.9931  2.9931  2.2195  1.8925  1.8925
  1.1943  1.1943  1.0464  1.0464  0.9526  0.8949  0.8949  0.7972  0.7972  0.3006
  0.6385  0.6385  0.3791  0.3791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.30864130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25099186
  PAW double counting   =     12470.39184133   -12018.72358866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.17217560
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43766874 eV

  energy without entropy =     -102.43766874  energy(sigma->0) =     -102.43766874


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




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


    POTLOK:  cpu time    0.0534: real time    0.0534
    SETDIJ:  cpu time    0.1760: real time    0.1761
     EDDAV:  cpu time    6.2493: real time    6.2532
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5703: real time    0.5705
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    7.0551: real time    7.0593

 eigenvalue-minimisations  :  5928
 total energy-change (2. order) : 0.3911804E-05  (-0.1466714E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3229427 magnetization 

 Broyden mixing:
  rms(total) = 0.14794E-01    rms(broyden)= 0.14794E-01
  rms(prec ) = 0.14796E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6757
 10.6160  8.9234  5.7160  5.7160  5.5663  4.3842  4.3842  3.7357  1.9808  1.9808
  1.4663  1.4663  0.3006  1.1460  1.1460  1.0160  1.0160  0.9501  0.8787  0.8787
  0.8145  0.8145  0.6905  0.6905  0.6147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.35064582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25119583
  PAW double counting   =     12472.37364680   -12020.70492434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.13084094
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43766483 eV

  energy without entropy =     -102.43766483  energy(sigma->0) =     -102.43766483


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




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


    POTLOK:  cpu time    0.0727: real time    0.0728
    SETDIJ:  cpu time    0.2348: real time    0.2349
     EDDAV:  cpu time    7.6787: real time    7.6836
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3614: real time    0.3616
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    8.3520: real time    8.3572

 eigenvalue-minimisations  :  6952
 total energy-change (2. order) : 0.4205962E-05  (-0.3023631E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3232683 magnetization 

 Broyden mixing:
  rms(total) = 0.11448E-01    rms(broyden)= 0.11448E-01
  rms(prec ) = 0.11449E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7636
 10.6023  8.9486  8.2029  8.2029  5.7252  4.4376  3.3974  3.3974  2.1912  2.1912
  1.4649  1.4649  1.1800  1.1800  0.3006  1.0438  1.0438  0.9301  0.8837  0.8837
  0.8101  0.8101  0.6773  0.6773  0.6091  0.5986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.39213378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25128371
  PAW double counting   =     12475.28947074   -12023.61985997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.09032495
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43766062 eV

  energy without entropy =     -102.43766062  energy(sigma->0) =     -102.43766062


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




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


    POTLOK:  cpu time    0.0476: real time    0.0476
    SETDIJ:  cpu time    0.1757: real time    0.1758
     EDDAV:  cpu time    5.8101: real time    5.8139
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3614: real time    0.3616
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    6.3994: real time    6.4034

 eigenvalue-minimisations  :  4376
 total energy-change (2. order) : 0.1632920E-05  (-0.8617593E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3234044 magnetization 

 Broyden mixing:
  rms(total) = 0.87177E-02    rms(broyden)= 0.87177E-02
  rms(prec ) = 0.87185E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0006
 11.7889 11.6530 11.6530  8.9372  5.7293  4.5134  3.0335  3.0335  2.5773  1.9540
  1.5995  1.5995  1.2341  1.2341  0.3006  1.0238  1.0238  0.9676  0.9209  0.9209
  0.8156  0.8156  0.8460  0.8460  0.7018  0.6793  0.6145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.39645257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25127551
  PAW double counting   =     12477.70821250   -12026.03816826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.08642981
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43765899 eV

  energy without entropy =     -102.43765899  energy(sigma->0) =     -102.43765899


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




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


    POTLOK:  cpu time    0.0474: real time    0.0475
    SETDIJ:  cpu time    0.1758: real time    0.1758
     EDDAV:  cpu time    6.6115: real time    6.6157
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3613: real time    0.3614
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    7.2005: real time    7.2050

 eigenvalue-minimisations  :  7024
 total energy-change (2. order) : 0.2420418E-05  (-0.4719573E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3237813 magnetization 

 Broyden mixing:
  rms(total) = 0.40241E-02    rms(broyden)= 0.40241E-02
  rms(prec ) = 0.40243E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0349
 18.5760 10.0266 10.0266  8.9195  5.6616  4.4900  3.0053  3.0053  2.5594  1.8794
  1.6784  1.6784  1.2317  1.2317  0.3006  1.0641  0.9956  0.9956  0.9339  0.8895
  0.8895  0.8212  0.8212  0.8273  0.7004  0.6759  0.6147  0.4765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.43822898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25185184
  PAW double counting   =     12481.87160783   -12030.20059774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.04619316
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43765657 eV

  energy without entropy =     -102.43765657  energy(sigma->0) =     -102.43765657


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




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


    POTLOK:  cpu time    0.0474: real time    0.0475
    SETDIJ:  cpu time    0.1758: real time    0.1759
     EDDAV:  cpu time    5.4252: real time    5.4287
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    5.6491: real time    5.6527

 eigenvalue-minimisations  :  5296
 total energy-change (2. order) : 0.2880533E-06  (-0.1294604E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3237813 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    202249.41440397
  -Hartree energ DENC   =   -212820.45385669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25223270
  PAW double counting   =     12483.88205517   -12032.21075021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.03124088
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43765628 eV

  energy without entropy =     -102.43765628  energy(sigma->0) =     -102.43765628


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8666       2 -94.8898       3 -94.8092       4 -94.7900       5 -94.7138
       6 -94.6970       7 -94.6220       8 -94.6059       9 -94.5287      10 -94.4999
      11 -94.6495      12 -94.6456      13 -68.1536      14 -68.0455      15 -67.9551
      16 -67.8626      17 -67.7742      18 -67.9371
 
 
 
 E-fermi :   3.5012     XC(G=0):  -5.5855     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4815      2.00000
      2     -59.3755      2.00000
      3     -59.2847      2.00000
      4     -59.2646      2.00000
      5     -59.1923      2.00000
      6     -59.1036      2.00000
      7     -28.4094      2.00000
      8     -28.3074      2.00000
      9     -28.2159      2.00000
     10     -28.1894      2.00000
     11     -28.1238      2.00000
     12     -28.0854      2.00000
     13     -28.0854      2.00000
     14     -28.0325      2.00000
     15     -27.9823      2.00000
     16     -27.9823      2.00000
     17     -27.8909      2.00000
     18     -27.8909      2.00000
     19     -27.8689      2.00000
     20     -27.8689      2.00000
     21     -27.7988      2.00000
     22     -27.7988      2.00000
     23     -27.7108      2.00000
     24     -27.7108      2.00000
     25     -13.3560      2.00000
     26     -13.2267      2.00000
     27     -13.1302      2.00000
     28     -13.0278      2.00000
     29     -13.0273      2.00000
     30     -12.8756      2.00000
     31     -12.5041      2.00000
     32     -12.3406      2.00000
     33     -12.2178      2.00000
     34     -12.1590      2.00000
     35     -12.0980      2.00000
     36     -11.9481      2.00000
     37      -5.0454      2.00000
     38      -4.7971      2.00000
     39      -4.4924      2.00000
     40      -4.2887      2.00000
     41      -4.1284      2.00000
     42      -3.7657      2.00000
     43      -2.3753      2.00000
     44      -1.8774      2.00000
     45      -1.4111      2.00000
     46      -1.2975      2.00000
     47      -0.7169      2.00000
     48      -0.2312      2.00000
     49      -0.1012      2.00000
     50      -0.1012      2.00000
     51      -0.0234      2.00000
     52      -0.0234      2.00000
     53       0.0698      2.00000
     54       0.0698      2.00000
     55       0.1435      2.00000
     56       0.1435      2.00000
     57       0.1608      2.00000
     58       0.1608      2.00000
     59       0.2671      2.00000
     60       0.2671      2.00000
     61       0.4661      2.00000
     62       0.4661      2.00000
     63       0.5491      2.00000
     64       0.5491      2.00000
     65       0.6415      2.00000
     66       0.6415      2.00000
     67       0.7155      2.00000
     68       0.7155      2.00000
     69       0.7346      2.00000
     70       0.7346      2.00000
     71       0.8460      2.00000
     72       0.8460      2.00000
     73       1.9941      2.00000
     74       2.2824      2.00000
     75       2.3476      2.00000
     76       2.5660      2.00000
     77       2.8124      2.00000
     78       3.0152      2.00000
     79       4.8124      0.00000
     80       4.8124      0.00000
     81       4.9134      0.00000
     82       4.9134      0.00000
     83       4.9311      0.00000
     84       4.9311      0.00000
     85       5.0054      0.00000
     86       5.0054      0.00000
     87       5.0410      0.00000
     88       5.0411      0.00000
     89       5.0879      0.00000
     90       5.0886      0.00000
     91       5.0999      0.00000
     92       5.1013      0.00000
     93       5.1323      0.00000
     94       5.1427      0.00000
     95       5.1721      0.00000
     96       5.1742      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4812      2.00000
      2     -59.3752      2.00000
      3     -59.2844      2.00000
      4     -59.2643      2.00000
      5     -59.1920      2.00000
      6     -59.1033      2.00000
      7     -28.4074      2.00000
      8     -28.3053      2.00000
      9     -28.2139      2.00000
     10     -28.1873      2.00000
     11     -28.1218      2.00000
     12     -28.0937      2.00000
     13     -28.0873      2.00000
     14     -28.0305      2.00000
     15     -27.9906      2.00000
     16     -27.9842      2.00000
     17     -27.8992      2.00000
     18     -27.8928      2.00000
     19     -27.8771      2.00000
     20     -27.8707      2.00000
     21     -27.8071      2.00000
     22     -27.8007      2.00000
     23     -27.7191      2.00000
     24     -27.7127      2.00000
     25     -13.3166      2.00000
     26     -13.1876      2.00000
     27     -13.0911      2.00000
     28     -12.9886      2.00000
     29     -12.9884      2.00000
     30     -12.8368      2.00000
     31     -12.4801      2.00000
     32     -12.3174      2.00000
     33     -12.1957      2.00000
     34     -12.1370      2.00000
     35     -12.0766      2.00000
     36     -11.9274      2.00000
     37      -4.9960      2.00000
     38      -4.7489      2.00000
     39      -4.4461      2.00000
     40      -4.2399      2.00000
     41      -4.0831      2.00000
     42      -3.7200      2.00000
     43      -2.3760      2.00000
     44      -1.8809      2.00000
     45      -1.4233      2.00000
     46      -1.3090      2.00000
     47      -0.7427      2.00000
     48      -0.3194      2.00000
     49      -0.2783      2.00000
     50      -0.2372      2.00000
     51      -0.1458      2.00000
     52      -0.1016      2.00000
     53      -0.0708      2.00000
     54      -0.0548      2.00000
     55      -0.0212      2.00000
     56       0.0536      2.00000
     57       0.0709      2.00000
     58       0.1465      2.00000
     59       0.1620      2.00000
     60       0.2700      2.00000
     61       0.3040      2.00000
     62       0.3834      2.00000
     63       0.3918      2.00000
     64       0.4690      2.00000
     65       0.4837      2.00000
     66       0.5544      2.00000
     67       0.5612      2.00000
     68       0.5764      2.00000
     69       0.6340      2.00000
     70       0.6547      2.00000
     71       0.6885      2.00000
     72       0.7666      2.00000
     73       2.0207      2.00000
     74       2.2986      2.00000
     75       2.3684      2.00000
     76       2.5643      2.00000
     77       2.7936      2.00000
     78       2.9878      2.00000
     79       4.6917      0.00000
     80       4.7991      0.00000
     81       4.8168      0.00000
     82       4.8906      0.00000
     83       4.8977      0.00000
     84       4.9069      0.00000
     85       4.9169      0.00000
     86       4.9974      0.00000
     87       4.9983      0.00000
     88       5.0099      0.00000
     89       5.0242      0.00000
     90       5.0733      0.00000
     91       5.0742      0.00000
     92       5.0958      0.00000
     93       5.0994      0.00000
     94       5.1199      0.00000
     95       5.1293      0.00000
     96       5.1954      0.00000

 k-point     3 :       0.1111    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     -59.2634      2.00000
      5     -59.1911      2.00000
      6     -59.1025      2.00000
      7     -28.4014      2.00000
      8     -28.2993      2.00000
      9     -28.2079      2.00000
     10     -28.1814      2.00000
     11     -28.1169      2.00000
     12     -28.1158      2.00000
     13     -28.0924      2.00000
     14     -28.0245      2.00000
     15     -28.0139      2.00000
     16     -27.9893      2.00000
     17     -27.9225      2.00000
     18     -27.9003      2.00000
     19     -27.8979      2.00000
     20     -27.8759      2.00000
     21     -27.8304      2.00000
     22     -27.8058      2.00000
     23     -27.7424      2.00000
     24     -27.7178      2.00000
     25     -13.2007      2.00000
     26     -13.0723      2.00000
     27     -12.9763      2.00000
     28     -12.8741      2.00000
     29     -12.8734      2.00000
     30     -12.7230      2.00000
     31     -12.4093      2.00000
     32     -12.2494      2.00000
     33     -12.1306      2.00000
     34     -12.0725      2.00000
     35     -12.0136      2.00000
     36     -11.8665      2.00000
     37      -4.8515      2.00000
     38      -4.6082      2.00000
     39      -4.3112      2.00000
     40      -4.0976      2.00000
     41      -3.9523      2.00000
     42      -3.5882      2.00000
     43      -2.3823      2.00000
     44      -1.8977      2.00000
     45      -1.4674      2.00000
     46      -1.3552      2.00000
     47      -0.8843      2.00000
     48      -0.8409      2.00000
     49      -0.7871      2.00000
     50      -0.6989      2.00000
     51      -0.6205      2.00000
     52      -0.6056      2.00000
     53      -0.4951      2.00000
     54      -0.4608      2.00000
     55      -0.1127      2.00000
     56      -0.1100      2.00000
     57      -0.0209      2.00000
     58      -0.0084      2.00000
     59       0.0657      2.00000
     60       0.0854      2.00000
     61       0.1289      2.00000
     62       0.1512      2.00000
     63       0.1514      2.00000
     64       0.1745      2.00000
     65       0.1766      2.00000
     66       0.2540      2.00000
     67       0.2755      2.00000
     68       0.2764      2.00000
     69       0.3550      2.00000
     70       0.4179      2.00000
     71       0.4470      2.00000
     72       0.5557      2.00000
     73       2.0792      2.00000
     74       2.3239      2.00000
     75       2.4027      2.00000
     76       2.5307      2.00000
     77       2.7038      2.00000
     78       2.8713      2.00000
     79       4.3701      0.00000
     80       4.5388      0.00000
     81       4.5451      0.00000
     82       4.6563      0.00000
     83       4.7428      0.00000
     84       4.7765      0.00000
     85       4.8712      0.00000
     86       4.8924      0.00000
     87       4.9039      0.00000
     88       4.9872      0.00000
     89       5.0124      0.00000
     90       5.0553      0.00000
     91       5.0567      0.00000
     92       5.0851      0.00000
     93       5.1040      0.00000
     94       5.1878      0.00000
     95       5.2205      0.00000
     96       5.2602      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4790      2.00000
      2     -59.3730      2.00000
      3     -59.2822      2.00000
      4     -59.2621      2.00000
      5     -59.1898      2.00000
      6     -59.1012      2.00000
      7     -28.3923      2.00000
      8     -28.2901      2.00000
      9     -28.1987      2.00000
     10     -28.1723      2.00000
     11     -28.1522      2.00000
     12     -28.1066      2.00000
     13     -28.1002      2.00000
     14     -28.0494      2.00000
     15     -28.0153      2.00000
     16     -27.9971      2.00000
     17     -27.9579      2.00000
     18     -27.9356      2.00000
     19     -27.9057      2.00000
     20     -27.8836      2.00000
     21     -27.8658      2.00000
     22     -27.8136      2.00000
     23     -27.7778      2.00000
     24     -27.7256      2.00000
     25     -13.0150      2.00000
     26     -12.8879      2.00000
     27     -12.7927      2.00000
     28     -12.6918      2.00000
     29     -12.6894      2.00000
     30     -12.5418      2.00000
     31     -12.2956      2.00000
     32     -12.1407      2.00000
     33     -12.0266      2.00000
     34     -11.9693      2.00000
     35     -11.9130      2.00000
     36     -11.7696      2.00000
     37      -4.6236      2.00000
     38      -4.3873      2.00000
     39      -4.1017      2.00000
     40      -3.8748      2.00000
     41      -3.7520      2.00000
     42      -3.3887      2.00000
     43      -2.4117      2.00000
     44      -1.9587      2.00000
     45      -1.6158      2.00000
     46      -1.5835      2.00000
     47      -1.5284      2.00000
     48      -1.4824      2.00000
     49      -1.4076      2.00000
     50      -1.3417      2.00000
     51      -1.3317      2.00000
     52      -1.2115      2.00000
     53      -1.1349      2.00000
     54      -0.9228      2.00000
     55      -0.6362      2.00000
     56      -0.4940      2.00000
     57      -0.4058      2.00000
     58      -0.3778      2.00000
     59      -0.2695      2.00000
     60      -0.1893      2.00000
     61      -0.1259      2.00000
     62      -0.0850      2.00000
     63      -0.0742      2.00000
     64       0.0094      2.00000
     65       0.0170      2.00000
     66       0.1000      2.00000
     67       0.1118      2.00000
     68       0.1242      2.00000
     69       0.1503      2.00000
     70       0.2035      2.00000
     71       0.2743      2.00000
     72       0.2980      2.00000
     73       2.1041      2.00000
     74       2.2888      2.00000
     75       2.3791      2.00000
     76       2.4108      2.00000
     77       2.5213      2.00000
     78       2.6543      2.00000
     79       4.0499      0.00000
     80       4.2481      0.00000
     81       4.2601      0.00000
     82       4.3987      0.00000
     83       4.5826      0.00000
     84       4.7953      0.00000
     85       4.8024      0.00000
     86       4.9213      0.00000
     87       4.9431      0.00000
     88       5.0170      0.00000
     89       5.0709      0.00000
     90       5.0824      0.00000
     91       5.0978      0.00000
     92       5.1159      0.00000
     93       5.1869      0.00000
     94       5.2501      0.00000
     95       5.2669      0.00000
     96       5.3658      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4774      2.00000
      2     -59.3713      2.00000
      3     -59.2805      2.00000
      4     -59.2605      2.00000
      5     -59.1882      2.00000
      6     -59.0995      2.00000
      7     -28.3810      2.00000
      8     -28.2788      2.00000
      9     -28.1951      2.00000
     10     -28.1874      2.00000
     11     -28.1611      2.00000
     12     -28.1097      2.00000
     13     -28.0953      2.00000
     14     -28.0924      2.00000
     15     -28.0067      2.00000
     16     -28.0040      2.00000
     17     -28.0009      2.00000
     18     -27.9784      2.00000
     19     -27.9152      2.00000
     20     -27.9088      2.00000
     21     -27.8931      2.00000
     22     -27.8231      2.00000
     23     -27.8208      2.00000
     24     -27.7351      2.00000
     25     -12.7716      2.00000
     26     -12.6468      2.00000
     27     -12.5530      2.00000
     28     -12.4543      2.00000
     29     -12.4491      2.00000
     30     -12.3071      2.00000
     31     -12.1458      2.00000
     32     -11.9990      2.00000
     33     -11.8914      2.00000
     34     -11.8350      2.00000
     35     -11.7821      2.00000
     36     -11.6440      2.00000
     37      -4.3359      2.00000
     38      -4.1114      2.00000
     39      -3.8464      2.00000
     40      -3.5980      2.00000
     41      -3.5179      2.00000
     42      -3.1674      2.00000
     43      -2.5256      2.00000
     44      -2.3796      2.00000
     45      -2.3056      2.00000
     46      -2.2127      2.00000
     47      -2.1112      2.00000
     48      -2.1078      2.00000
     49      -2.0859      2.00000
     50      -1.9752      2.00000
     51      -1.8812      2.00000
     52      -1.8414      2.00000
     53      -1.7042      2.00000
     54      -1.5414      2.00000
     55      -1.1184      2.00000
     56      -0.9307      2.00000
     57      -0.8212      2.00000
     58      -0.7668      2.00000
     59      -0.5545      2.00000
     60      -0.4704      2.00000
     61      -0.3642      2.00000
     62      -0.3003      2.00000
     63      -0.2782      2.00000
     64      -0.1908      2.00000
     65      -0.1835      2.00000
     66      -0.1268      2.00000
     67      -0.0640      2.00000
     68      -0.0176      2.00000
     69       0.0693      2.00000
     70       0.1266      2.00000
     71       0.1629      2.00000
     72       0.2752      2.00000
     73       1.9942      2.00000
     74       2.1083      2.00000
     75       2.2016      2.00000
     76       2.2332      2.00000
     77       2.2948      2.00000
     78       2.4023      2.00000
     79       3.9223      0.00000
     80       4.1360      0.00000
     81       4.2088      0.00000
     82       4.3366      0.00000
     83       4.5749      0.00000
     84       4.8262      0.00000
     85       4.9270      0.00000
     86       5.0229      0.00000
     87       5.0435      0.00000
     88       5.1384      0.00000
     89       5.1642      0.00000
     90       5.2025      0.00000
     91       5.2170      0.00000
     92       5.2360      0.00000
     93       5.3177      0.00000
     94       5.3678      0.00000
     95       5.4090      0.00000
     96       5.5270      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4757      2.00000
      2     -59.3696      2.00000
      3     -59.2788      2.00000
      4     -59.2587      2.00000
      5     -59.1865      2.00000
      6     -59.0978      2.00000
      7     -28.3690      2.00000
      8     -28.2667      2.00000
      9     -28.2402      2.00000
     10     -28.1753      2.00000
     11     -28.1491      2.00000
     12     -28.1377      2.00000
     13     -28.1198      2.00000
     14     -28.0832      2.00000
     15     -28.0462      2.00000
     16     -28.0235      2.00000
     17     -28.0168      2.00000
     18     -27.9919      2.00000
     19     -27.9541      2.00000
     20     -27.9253      2.00000
     21     -27.9032      2.00000
     22     -27.8661      2.00000
     23     -27.8333      2.00000
     24     -27.7453      2.00000
     25     -12.4887      2.00000
     26     -12.3677      2.00000
     27     -12.2761      2.00000
     28     -12.1809      2.00000
     29     -12.1716      2.00000
     30     -12.0419      2.00000
     31     -11.9685      2.00000
     32     -11.8364      2.00000
     33     -11.7363      2.00000
     34     -11.6810      2.00000
     35     -11.6322      2.00000
     36     -11.5012      2.00000
     37      -4.0425      2.00000
     38      -3.8397      2.00000
     39      -3.6213      2.00000
     40      -3.3865      2.00000
     41      -3.3465      2.00000
     42      -3.1864      2.00000
     43      -3.0762      2.00000
     44      -2.9647      2.00000
     45      -2.8893      2.00000
     46      -2.8306      2.00000
     47      -2.8049      2.00000
     48      -2.7208      2.00000
     49      -2.5940      2.00000
     50      -2.4831      2.00000
     51      -2.3919      2.00000
     52      -2.3892      2.00000
     53      -2.2864      2.00000
     54      -2.1591      2.00000
     55      -1.4256      2.00000
     56      -1.1883      2.00000
     57      -0.9986      2.00000
     58      -0.9417      2.00000
     59      -0.7591      2.00000
     60      -0.6755      2.00000
     61      -0.6510      2.00000
     62      -0.5625      2.00000
     63      -0.4732      2.00000
     64      -0.4684      2.00000
     65      -0.4275      2.00000
     66      -0.3385      2.00000
     67      -0.1933      2.00000
     68      -0.0760      2.00000
     69       0.0175      2.00000
     70       0.0851      2.00000
     71       0.1174      2.00000
     72       0.2414      2.00000
     73       1.7720      2.00000
     74       1.8698      2.00000
     75       1.9633      2.00000
     76       2.0110      2.00000
     77       2.0553      2.00000
     78       2.1626      2.00000
     79       4.0532      0.00000
     80       4.2639      0.00000
     81       4.3864      0.00000
     82       4.4655      0.00000
     83       4.6898      0.00000
     84       4.9255      0.00000
     85       5.1163      0.00000
     86       5.1691      0.00000
     87       5.2794      0.00000
     88       5.2989      0.00000
     89       5.3226      0.00000
     90       5.3726      0.00000
     91       5.4362      0.00000
     92       5.4363      0.00000
     93       5.4678      0.00000
     94       5.5355      0.00000
     95       5.5946      0.00000
     96       5.6613      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4740      2.00000
      2     -59.3680      2.00000
      3     -59.2772      2.00000
      4     -59.2571      2.00000
      5     -59.1848      2.00000
      6     -59.0962      2.00000
      7     -28.3578      2.00000
      8     -28.2822      2.00000
      9     -28.2554      2.00000
     10     -28.1799      2.00000
     11     -28.1640      2.00000
     12     -28.1379      2.00000
     13     -28.1293      2.00000
     14     -28.0883      2.00000
     15     -28.0719      2.00000
     16     -28.0655      2.00000
     17     -28.0263      2.00000
     18     -27.9963      2.00000
     19     -27.9806      2.00000
     20     -27.9348      2.00000
     21     -27.9127      2.00000
     22     -27.9082      2.00000
     23     -27.8428      2.00000
     24     -27.7548      2.00000
     25     -12.1930      2.00000
     26     -12.0778      2.00000
     27     -11.9896      2.00000
     28     -11.9006      2.00000
     29     -11.8844      2.00000
     30     -11.8053      2.00000
     31     -11.7519      2.00000
     32     -11.6684      2.00000
     33     -11.5774      2.00000
     34     -11.5239      2.00000
     35     -11.4793      2.00000
     36     -11.3574      2.00000
     37      -4.0060      2.00000
     38      -3.9277      2.00000
     39      -3.8455      2.00000
     40      -3.7463      2.00000
     41      -3.6486      2.00000
     42      -3.5863      2.00000
     43      -3.4736      2.00000
     44      -3.3779      2.00000
     45      -3.2804      2.00000
     46      -3.1848      2.00000
     47      -3.1286      2.00000
     48      -2.9340      2.00000
     49      -2.9202      2.00000
     50      -2.8786      2.00000
     51      -2.8220      2.00000
     52      -2.7167      2.00000
     53      -2.5960      2.00000
     54      -2.4407      2.00000
     55      -1.5350      2.00000
     56      -1.2687      2.00000
     57      -1.0484      2.00000
     58      -1.0065      2.00000
     59      -1.0045      2.00000
     60      -0.8948      2.00000
     61      -0.8056      2.00000
     62      -0.7617      2.00000
     63      -0.7176      2.00000
     64      -0.7102      2.00000
     65      -0.5791      2.00000
     66      -0.5392      2.00000
     67      -0.2635      2.00000
     68      -0.1360      2.00000
     69      -0.0392      2.00000
     70       0.0314      2.00000
     71       0.0642      2.00000
     72       0.1957      2.00000
     73       1.5818      2.00000
     74       1.6794      2.00000
     75       1.7727      2.00000
     76       1.8203      2.00000
     77       1.8645      2.00000
     78       1.9716      2.00000
     79       4.3311      0.00000
     80       4.5181      0.00000
     81       4.6728      0.00000
     82       4.6818      0.00000
     83       4.8448      0.00000
     84       5.0373      0.00000
     85       5.1870      0.00000
     86       5.3755      0.00000
     87       5.4212      0.00000
     88       5.4948      0.00000
     89       5.5125      0.00000
     90       5.5983      0.00000
     91       5.6142      0.00000
     92       5.7058      0.00000
     93       5.7183      0.00000
     94       5.7702      0.00000
     95       5.7980      0.00000
     96       5.9181      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4727      2.00000
      2     -59.3667      2.00000
      3     -59.2759      2.00000
      4     -59.2558      2.00000
      5     -59.1835      2.00000
      6     -59.0948      2.00000
      7     -28.3486      2.00000
      8     -28.3161      2.00000
      9     -28.2461      2.00000
     10     -28.2139      2.00000
     11     -28.1548      2.00000
     12     -28.1370      2.00000
     13     -28.1287      2.00000
     14     -28.1223      2.00000
     15     -28.0993      2.00000
     16     -28.0626      2.00000
     17     -28.0340      2.00000
     18     -28.0303      2.00000
     19     -27.9713      2.00000
     20     -27.9425      2.00000
     21     -27.9422      2.00000
     22     -27.9204      2.00000
     23     -27.8504      2.00000
     24     -27.7624      2.00000
     25     -11.9222      2.00000
     26     -11.8151      2.00000
     27     -11.7323      2.00000
     28     -11.6639      2.00000
     29     -11.6255      2.00000
     30     -11.6171      2.00000
     31     -11.5499      2.00000
     32     -11.4969      2.00000
     33     -11.4313      2.00000
     34     -11.3851      2.00000
     35     -11.3438      2.00000
     36     -11.2326      2.00000
     37      -4.4802      2.00000
     38      -4.3968      2.00000
     39      -4.3088      2.00000
     40      -4.2133      2.00000
     41      -4.1688      2.00000
     42      -4.0657      2.00000
     43      -3.7523      2.00000
     44      -3.6739      2.00000
     45      -3.5878      2.00000
     46      -3.4912      2.00000
     47      -3.3875      2.00000
     48      -3.2888      2.00000
     49      -3.0829      2.00000
     50      -2.8881      2.00000
     51      -2.7158      2.00000
     52      -2.6577      2.00000
     53      -2.5341      2.00000
     54      -2.3149      2.00000
     55      -1.5360      2.00000
     56      -1.2785      2.00000
     57      -1.1890      2.00000
     58      -1.0783      2.00000
     59      -1.0536      2.00000
     60      -1.0426      2.00000
     61      -0.9887      2.00000
     62      -0.9011      2.00000
     63      -0.8927      2.00000
     64      -0.8352      2.00000
     65      -0.7610      2.00000
     66      -0.6363      2.00000
     67      -0.3273      2.00000
     68      -0.1931      2.00000
     69      -0.0931      2.00000
     70      -0.0211      2.00000
     71       0.0131      2.00000
     72       0.1495      2.00000
     73       1.4790      2.00000
     74       1.5779      2.00000
     75       1.6712      2.00000
     76       1.7197      2.00000
     77       1.7632      2.00000
     78       1.8721      2.00000
     79       4.5493      0.00000
     80       4.6971      0.00000
     81       4.8113      0.00000
     82       4.9048      0.00000
     83       4.9361      0.00000
     84       5.1471      0.00000
     85       5.2132      0.00000
     86       5.4176      0.00000
     87       5.4838      0.00000
     88       5.5217      0.00000
     89       5.6268      0.00000
     90       5.7398      0.00000
     91       5.9011      0.00000
     92       5.9938      0.00000
     93       6.0824      0.00000
     94       6.1516      0.00000
     95       6.1686      0.00000
     96       6.2461      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4718      2.00000
      2     -59.3658      2.00000
      3     -59.2750      2.00000
      4     -59.2549      2.00000
      5     -59.1826      2.00000
      6     -59.0940      2.00000
      7     -28.3426      2.00000
      8     -28.3380      2.00000
      9     -28.2400      2.00000
     10     -28.2359      2.00000
     11     -28.1487      2.00000
     12     -28.1443      2.00000
     13     -28.1420      2.00000
     14     -28.1226      2.00000
     15     -28.1213      2.00000
     16     -28.0565      2.00000
     17     -28.0523      2.00000
     18     -28.0390      2.00000
     19     -27.9653      2.00000
     20     -27.9642      2.00000
     21     -27.9476      2.00000
     22     -27.9254      2.00000
     23     -27.8555      2.00000
     24     -27.7675      2.00000
     25     -11.7244      2.00000
     26     -11.6263      2.00000
     27     -11.5591      2.00000
     28     -11.5193      2.00000
     29     -11.4653      2.00000
     30     -11.4409      2.00000
     31     -11.4279      2.00000
     32     -11.3680      2.00000
     33     -11.3093      2.00000
     34     -11.2883      2.00000
     35     -11.2464      2.00000
     36     -11.1475      2.00000
     37      -4.8330      2.00000
     38      -4.7442      2.00000
     39      -4.6565      2.00000
     40      -4.5607      2.00000
     41      -4.5254      2.00000
     42      -4.4151      2.00000
     43      -4.0245      2.00000
     44      -3.9349      2.00000
     45      -3.8481      2.00000
     46      -3.7468      2.00000
     47      -3.6841      2.00000
     48      -3.5689      2.00000
     49      -2.9065      2.00000
     50      -2.7424      2.00000
     51      -2.6016      2.00000
     52      -2.5028      2.00000
     53      -2.4434      2.00000
     54      -2.2312      2.00000
     55      -1.5053      2.00000
     56      -1.3030      2.00000
     57      -1.2706      2.00000
     58      -1.1917      2.00000
     59      -1.1020      2.00000
     60      -1.0672      2.00000
     61      -1.0470      2.00000
     62      -1.0146      2.00000
     63      -1.0057      2.00000
     64      -0.8913      2.00000
     65      -0.8736      2.00000
     66      -0.7074      2.00000
     67      -0.3718      2.00000
     68      -0.2338      2.00000
     69      -0.1315      2.00000
     70      -0.0589      2.00000
     71      -0.0235      2.00000
     72       0.1157      2.00000
     73       1.4539      2.00000
     74       1.5489      2.00000
     75       1.6423      2.00000
     76       1.6988      2.00000
     77       1.7345      2.00000
     78       1.8471      2.00000
     79       4.5446      0.00000
     80       4.6887      0.00000
     81       4.8041      0.00000
     82       4.9370      0.00000
     83       4.9678      0.00000
     84       5.2083      0.00000
     85       5.2194      0.00000
     86       5.4886      0.00000
     87       5.4991      0.00000
     88       5.5869      0.00000
     89       5.6820      0.00000
     90       5.7992      0.00000
     91       6.2048      0.00000
     92       6.2943      0.00000
     93       6.3120      0.00000
     94       6.4004      0.00000
     95       6.4830      0.00000
     96       6.5026      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4715      2.00000
      2     -59.3655      2.00000
      3     -59.2747      2.00000
      4     -59.2546      2.00000
      5     -59.1823      2.00000
      6     -59.0937      2.00000
      7     -28.3457      2.00000
      8     -28.3405      2.00000
      9     -28.2436      2.00000
     10     -28.2380      2.00000
     11     -28.1519      2.00000
     12     -28.1466      2.00000
     13     -28.1438      2.00000
     14     -28.1289      2.00000
     15     -28.1206      2.00000
     16     -28.0599      2.00000
     17     -28.0545      2.00000
     18     -28.0408      2.00000
     19     -27.9719      2.00000
     20     -27.9632      2.00000
     21     -27.9494      2.00000
     22     -27.9272      2.00000
     23     -27.8573      2.00000
     24     -27.7693      2.00000
     25     -11.6501      2.00000
     26     -11.5568      2.00000
     27     -11.5051      2.00000
     28     -11.4616      2.00000
     29     -11.4213      2.00000
     30     -11.3733      2.00000
     31     -11.3707      2.00000
     32     -11.3271      2.00000
     33     -11.2613      2.00000
     34     -11.2534      2.00000
     35     -11.2082      2.00000
     36     -11.1170      2.00000
     37      -4.9575      2.00000
     38      -4.8688      2.00000
     39      -4.7810      2.00000
     40      -4.6853      2.00000
     41      -4.6516      2.00000
     42      -4.5405      2.00000
     43      -4.1235      2.00000
     44      -4.0312      2.00000
     45      -3.9435      2.00000
     46      -3.8414      2.00000
     47      -3.7871      2.00000
     48      -3.6686      2.00000
     49      -2.8281      2.00000
     50      -2.6788      2.00000
     51      -2.5547      2.00000
     52      -2.4493      2.00000
     53      -2.4130      2.00000
     54      -2.2067      2.00000
     55      -1.4886      2.00000
     56      -1.3416      2.00000
     57      -1.2653      2.00000
     58      -1.2301      2.00000
     59      -1.1403      2.00000
     60      -1.0770      2.00000
     61      -1.0529      2.00000
     62      -1.0439      2.00000
     63      -1.0432      2.00000
     64      -0.9136      2.00000
     65      -0.9117      2.00000
     66      -0.7343      2.00000
     67      -0.3877      2.00000
     68      -0.2485      2.00000
     69      -0.1453      2.00000
     70      -0.0726      2.00000
     71      -0.0368      2.00000
     72       0.1033      2.00000
     73       1.4577      2.00000
     74       1.5470      2.00000
     75       1.6406      2.00000
     76       1.7029      2.00000
     77       1.7324      2.00000
     78       1.8461      2.00000
     79       4.5021      0.00000
     80       4.6569      0.00000
     81       4.7800      0.00000
     82       4.9153      0.00000
     83       4.9572      0.00000
     84       5.2063      0.00000
     85       5.2203      0.00000
     86       5.4816      0.00000
     87       5.5438      0.00000
     88       5.6255      0.00000
     89       5.7194      0.00000
     90       5.8331      0.00000
     91       6.2510      0.00000
     92       6.3954      0.00000
     93       6.4168      0.00000
     94       6.4967      0.00000
     95       6.5785      0.00000
     96       6.6166      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4806      2.00000
      2     -59.3746      2.00000
      3     -59.2838      2.00000
      4     -59.2637      2.00000
      5     -59.1914      2.00000
      6     -59.1028      2.00000
      7     -28.4033      2.00000
      8     -28.3013      2.00000
      9     -28.2099      2.00000
     10     -28.1833      2.00000
     11     -28.1177      2.00000
     12     -28.1092      2.00000
     13     -28.0909      2.00000
     14     -28.0264      2.00000
     15     -28.0062      2.00000
     16     -27.9878      2.00000
     17     -27.9147      2.00000
     18     -27.8963      2.00000
     19     -27.8926      2.00000
     20     -27.8743      2.00000
     21     -27.8226      2.00000
     22     -27.8043      2.00000
     23     -27.7346      2.00000
     24     -27.7163      2.00000
     25     -13.2389      2.00000
     26     -13.1103      2.00000
     27     -13.0142      2.00000
     28     -12.9118      2.00000
     29     -12.9114      2.00000
     30     -12.7605      2.00000
     31     -12.4327      2.00000
     32     -12.2718      2.00000
     33     -12.1520      2.00000
     34     -12.0938      2.00000
     35     -12.0344      2.00000
     36     -11.8866      2.00000
     37      -4.8990      2.00000
     38      -4.6544      2.00000
     39      -4.3554      2.00000
     40      -4.1443      2.00000
     41      -3.9950      2.00000
     42      -3.6311      2.00000
     43      -2.3792      2.00000
     44      -1.8905      2.00000
     45      -1.4504      2.00000
     46      -1.3364      2.00000
     47      -0.8045      2.00000
     48      -0.6932      2.00000
     49      -0.6143      2.00000
     50      -0.5229      2.00000
     51      -0.4441      2.00000
     52      -0.4311      2.00000
     53      -0.3818      2.00000
     54      -0.3201      2.00000
     55      -0.1109      2.00000
     56      -0.0359      2.00000
     57       0.0114      2.00000
     58       0.0629      2.00000
     59       0.0994      2.00000
     60       0.1423      2.00000
     61       0.1518      2.00000
     62       0.1925      2.00000
     63       0.2501      2.00000
     64       0.2528      2.00000
     65       0.2579      2.00000
     66       0.2980      2.00000
     67       0.3346      2.00000
     68       0.3906      2.00000
     69       0.4280      2.00000
     70       0.4883      2.00000
     71       0.5199      2.00000
     72       0.6224      2.00000
     73       2.0647      2.00000
     74       2.3209      2.00000
     75       2.3972      2.00000
     76       2.5481      2.00000
     77       2.7401      2.00000
     78       2.9163      2.00000
     79       4.4698      0.00000
     80       4.6297      0.00000
     81       4.6399      0.00000
     82       4.7304      0.00000
     83       4.7826      0.00000
     84       4.8071      0.00000
     85       4.8647      0.00000
     86       4.9004      0.00000
     87       4.9356      0.00000
     88       4.9640      0.00000
     89       5.0289      0.00000
     90       5.0461      0.00000
     91       5.0566      0.00000
     92       5.0678      0.00000
     93       5.1234      0.00000
     94       5.1581      0.00000
     95       5.2052      0.00000
     96       5.2487      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4795      2.00000
      2     -59.3735      2.00000
      3     -59.2827      2.00000
      4     -59.2626      2.00000
      5     -59.1903      2.00000
      6     -59.1017      2.00000
      7     -28.3958      2.00000
      8     -28.2937      2.00000
      9     -28.2023      2.00000
     10     -28.1758      2.00000
     11     -28.1380      2.00000
     12     -28.1102      2.00000
     13     -28.0979      2.00000
     14     -28.0351      2.00000
     15     -28.0188      2.00000
     16     -27.9948      2.00000
     17     -27.9436      2.00000
     18     -27.9213      2.00000
     19     -27.9033      2.00000
     20     -27.8813      2.00000
     21     -27.8515      2.00000
     22     -27.8113      2.00000
     23     -27.7635      2.00000
     24     -27.7232      2.00000
     25     -13.0881      2.00000
     26     -12.9604      2.00000
     27     -12.8649      2.00000
     28     -12.7635      2.00000
     29     -12.7617      2.00000
     30     -12.6130      2.00000
     31     -12.3404      2.00000
     32     -12.1834      2.00000
     33     -12.0674      2.00000
     34     -12.0098      2.00000
     35     -11.9525      2.00000
     36     -11.8076      2.00000
     37      -4.7123      2.00000
     38      -4.4731      2.00000
     39      -4.1826      2.00000
     40      -3.9612      2.00000
     41      -3.8286      2.00000
     42      -3.4644      2.00000
     43      -2.3937      2.00000
     44      -1.9231      2.00000
     45      -1.5216      2.00000
     46      -1.4242      2.00000
     47      -1.3106      2.00000
     48      -1.2259      2.00000
     49      -1.1363      2.00000
     50      -1.0575      2.00000
     51      -1.0574      2.00000
     52      -0.9565      2.00000
     53      -0.9321      2.00000
     54      -0.6909      2.00000
     55      -0.4686      2.00000
     56      -0.3703      2.00000
     57      -0.2715      2.00000
     58      -0.2359      2.00000
     59      -0.1803      2.00000
     60      -0.1415      2.00000
     61      -0.0908      2.00000
     62      -0.0538      2.00000
     63       0.0144      2.00000
     64       0.0412      2.00000
     65       0.1048      2.00000
     66       0.1186      2.00000
     67       0.1323      2.00000
     68       0.2010      2.00000
     69       0.2430      2.00000
     70       0.2445      2.00000
     71       0.2988      2.00000
     72       0.3861      2.00000
     73       2.1179      2.00000
     74       2.3284      2.00000
     75       2.4127      2.00000
     76       2.4810      2.00000
     77       2.6102      2.00000
     78       2.7561      2.00000
     79       4.1486      0.00000
     80       4.3381      0.00000
     81       4.3393      0.00000
     82       4.4646      0.00000
     83       4.5968      0.00000
     84       4.7624      0.00000
     85       4.7734      0.00000
     86       4.8617      0.00000
     87       4.9537      0.00000
     88       5.0014      0.00000
     89       5.0379      0.00000
     90       5.0515      0.00000
     91       5.0540      0.00000
     92       5.0979      0.00000
     93       5.1530      0.00000
     94       5.1805      0.00000
     95       5.2319      0.00000
     96       5.3207      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4780      2.00000
      2     -59.3720      2.00000
      3     -59.2812      2.00000
      4     -59.2611      2.00000
      5     -59.1888      2.00000
      6     -59.1002      2.00000
      7     -28.3856      2.00000
      8     -28.2834      2.00000
      9     -28.1920      2.00000
     10     -28.1763      2.00000
     11     -28.1656      2.00000
     12     -28.1072      2.00000
     13     -28.0999      2.00000
     14     -28.0736      2.00000
     15     -28.0086      2.00000
     16     -28.0041      2.00000
     17     -27.9821      2.00000
     18     -27.9597      2.00000
     19     -27.9127      2.00000
     20     -27.8906      2.00000
     21     -27.8900      2.00000
     22     -27.8206      2.00000
     23     -27.8020      2.00000
     24     -27.7326      2.00000
     25     -12.8733      2.00000
     26     -12.7475      2.00000
     27     -12.6530      2.00000
     28     -12.5533      2.00000
     29     -12.5493      2.00000
     30     -12.4047      2.00000
     31     -12.2085      2.00000
     32     -12.0579      2.00000
     33     -11.9476      2.00000
     34     -11.8909      2.00000
     35     -11.8365      2.00000
     36     -11.6961      2.00000
     37      -4.4528      2.00000
     38      -4.2227      2.00000
     39      -3.9476      2.00000
     40      -3.7089      2.00000
     41      -3.6075      2.00000
     42      -3.2474      2.00000
     43      -2.4492      2.00000
     44      -2.0734      2.00000
     45      -2.0285      2.00000
     46      -1.9282      2.00000
     47      -1.8592      2.00000
     48      -1.7805      2.00000
     49      -1.7799      2.00000
     50      -1.7052      2.00000
     51      -1.6519      2.00000
     52      -1.6113      2.00000
     53      -1.4192      2.00000
     54      -1.2417      2.00000
     55      -0.9750      2.00000
     56      -0.8274      2.00000
     57      -0.7386      2.00000
     58      -0.7046      2.00000
     59      -0.5973      2.00000
     60      -0.4350      2.00000
     61      -0.3019      2.00000
     62      -0.2151      2.00000
     63      -0.1709      2.00000
     64      -0.1069      2.00000
     65      -0.0725      2.00000
     66      -0.0480      2.00000
     67      -0.0173      2.00000
     68       0.0181      2.00000
     69       0.0684      2.00000
     70       0.0792      2.00000
     71       0.1448      2.00000
     72       0.2108      2.00000
     73       2.1014      2.00000
     74       2.2391      2.00000
     75       2.3340      2.00000
     76       2.3481      2.00000
     77       2.4300      2.00000
     78       2.5428      2.00000
     79       3.9075      0.00000
     80       4.1155      0.00000
     81       4.1660      0.00000
     82       4.2957      0.00000
     83       4.5019      0.00000
     84       4.7111      0.00000
     85       4.8467      0.00000
     86       4.9297      0.00000
     87       5.0230      0.00000
     88       5.1004      0.00000
     89       5.1149      0.00000
     90       5.1224      0.00000
     91       5.1550      0.00000
     92       5.2108      0.00000
     93       5.2463      0.00000
     94       5.2859      0.00000
     95       5.3689      0.00000
     96       5.4700      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4764      2.00000
      2     -59.3703      2.00000
      3     -59.2795      2.00000
      4     -59.2594      2.00000
      5     -59.1872      2.00000
      6     -59.0985      2.00000
      7     -28.3740      2.00000
      8     -28.2718      2.00000
      9     -28.2195      2.00000
     10     -28.1804      2.00000
     11     -28.1541      2.00000
     12     -28.1178      2.00000
     13     -28.1169      2.00000
     14     -28.0882      2.00000
     15     -28.0254      2.00000
     16     -28.0148      2.00000
     17     -28.0028      2.00000
     18     -27.9969      2.00000
     19     -27.9334      2.00000
     20     -27.9233      2.00000
     21     -27.9012      2.00000
     22     -27.8453      2.00000
     23     -27.8312      2.00000
     24     -27.7432      2.00000
     25     -12.6095      2.00000
     26     -12.4867      2.00000
     27     -12.3941      2.00000
     28     -12.2972      2.00000
     29     -12.2897      2.00000
     30     -12.1535      2.00000
     31     -12.0449      2.00000
     32     -11.9053      2.00000
     33     -11.8020      2.00000
     34     -11.7462      2.00000
     35     -11.6955      2.00000
     36     -11.5614      2.00000
     37      -4.1538      2.00000
     38      -3.9389      2.00000
     39      -3.6924      2.00000
     40      -3.4256      2.00000
     41      -3.3886      2.00000
     42      -3.0752      2.00000
     43      -2.7882      2.00000
     44      -2.6865      2.00000
     45      -2.6344      2.00000
     46      -2.5660      2.00000
     47      -2.5075      2.00000
     48      -2.4806      2.00000
     49      -2.3741      2.00000
     50      -2.2585      2.00000
     51      -2.1276      2.00000
     52      -2.1171      2.00000
     53      -2.0083      2.00000
     54      -1.8662      2.00000
     55      -1.3744      2.00000
     56      -1.1752      2.00000
     57      -1.0322      2.00000
     58      -0.9992      2.00000
     59      -0.8249      2.00000
     60      -0.6456      2.00000
     61      -0.5729      2.00000
     62      -0.4676      2.00000
     63      -0.3766      2.00000
     64      -0.3372      2.00000
     65      -0.2800      2.00000
     66      -0.2565      2.00000
     67      -0.1929      2.00000
     68      -0.1540      2.00000
     69      -0.0631      2.00000
     70      -0.0121      2.00000
     71       0.0306      2.00000
     72       0.1383      2.00000
     73       1.9494      2.00000
     74       2.0449      2.00000
     75       2.1386      2.00000
     76       2.1850      2.00000
     77       2.2305      2.00000
     78       2.3351      2.00000
     79       3.8928      0.00000
     80       4.1094      0.00000
     81       4.2176      0.00000
     82       4.3175      0.00000
     83       4.5467      0.00000
     84       4.7733      0.00000
     85       5.0014      0.00000
     86       5.0923      0.00000
     87       5.1902      0.00000
     88       5.2359      0.00000
     89       5.2589      0.00000
     90       5.3336      0.00000
     91       5.3392      0.00000
     92       5.3633      0.00000
     93       5.4284      0.00000
     94       5.4666      0.00000
     95       5.5557      0.00000
     96       5.6557      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4747      2.00000
      2     -59.3686      2.00000
      3     -59.2779      2.00000
      4     -59.2578      2.00000
      5     -59.1855      2.00000
      6     -59.0968      2.00000
      7     -28.3624      2.00000
      8     -28.2623      2.00000
      9     -28.2600      2.00000
     10     -28.1687      2.00000
     11     -28.1599      2.00000
     12     -28.1424      2.00000
     13     -28.1284      2.00000
     14     -28.0765      2.00000
     15     -28.0683      2.00000
     16     -28.0456      2.00000
     17     -28.0254      2.00000
     18     -27.9852      2.00000
     19     -27.9763      2.00000
     20     -27.9339      2.00000
     21     -27.9118      2.00000
     22     -27.8882      2.00000
     23     -27.8418      2.00000
     24     -27.7538      2.00000
     25     -12.3188      2.00000
     26     -12.2008      2.00000
     27     -12.1110      2.00000
     28     -12.0187      2.00000
     29     -12.0060      2.00000
     30     -11.8962      2.00000
     31     -11.8515      2.00000
     32     -11.7394      2.00000
     33     -11.6441      2.00000
     34     -11.5897      2.00000
     35     -11.5432      2.00000
     36     -11.4172      2.00000
     37      -3.9230      2.00000
     38      -3.7490      2.00000
     39      -3.6281      2.00000
     40      -3.5305      2.00000
     41      -3.3756      2.00000
     42      -3.3496      2.00000
     43      -3.3234      2.00000
     44      -3.2121      2.00000
     45      -3.1265      2.00000
     46      -3.0030      2.00000
     47      -2.9927      2.00000
     48      -2.9488      2.00000
     49      -2.7257      2.00000
     50      -2.6618      2.00000
     51      -2.6481      2.00000
     52      -2.5947      2.00000
     53      -2.4957      2.00000
     54      -2.3987      2.00000
     55      -1.5706      2.00000
     56      -1.3303      2.00000
     57      -1.1354      2.00000
     58      -1.1286      2.00000
     59      -0.9893      2.00000
     60      -0.8286      2.00000
     61      -0.8145      2.00000
     62      -0.7046      2.00000
     63      -0.6038      2.00000
     64      -0.5944      2.00000
     65      -0.4998      2.00000
     66      -0.4014      2.00000
     67      -0.3840      2.00000
     68      -0.2641      2.00000
     69      -0.1694      2.00000
     70      -0.1103      2.00000
     71      -0.0697      2.00000
     72       0.0504      2.00000
     73       1.7632      2.00000
     74       1.8576      2.00000
     75       1.9511      2.00000
     76       2.0017      2.00000
     77       2.0429      2.00000
     78       2.1499      2.00000
     79       4.0999      0.00000
     80       4.3041      0.00000
     81       4.4510      0.00000
     82       4.4973      0.00000
     83       4.7038      0.00000
     84       4.9193      0.00000
     85       5.1451      0.00000
     86       5.3157      0.00000
     87       5.3788      0.00000
     88       5.4093      0.00000
     89       5.4855      0.00000
     90       5.5285      0.00000
     91       5.5902      0.00000
     92       5.6331      0.00000
     93       5.6623      0.00000
     94       5.6957      0.00000
     95       5.7844      0.00000
     96       5.8649      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4732      2.00000
      2     -59.3672      2.00000
      3     -59.2764      2.00000
      4     -59.2563      2.00000
      5     -59.1840      2.00000
      6     -59.0954      2.00000
      7     -28.3522      2.00000
      8     -28.2995      2.00000
      9     -28.2497      2.00000
     10     -28.1973      2.00000
     11     -28.1584      2.00000
     12     -28.1376      2.00000
     13     -28.1322      2.00000
     14     -28.1057      2.00000
     15     -28.0828      2.00000
     16     -28.0662      2.00000
     17     -28.0347      2.00000
     18     -28.0137      2.00000
     19     -27.9749      2.00000
     20     -27.9432      2.00000
     21     -27.9256      2.00000
     22     -27.9210      2.00000
     23     -27.8511      2.00000
     24     -27.7631      2.00000
     25     -12.0330      2.00000
     26     -11.9220      2.00000
     27     -11.8363      2.00000
     28     -11.7552      2.00000
     29     -11.7306      2.00000
     30     -11.6968      2.00000
     31     -11.6238      2.00000
     32     -11.5715      2.00000
     33     -11.4909      2.00000
     34     -11.4402      2.00000
     35     -11.3976      2.00000
     36     -11.2816      2.00000
     37      -4.2133      2.00000
     38      -4.1429      2.00000
     39      -4.0527      2.00000
     40      -3.9581      2.00000
     41      -3.8989      2.00000
     42      -3.8083      2.00000
     43      -3.5746      2.00000
     44      -3.5108      2.00000
     45      -3.4146      2.00000
     46      -3.3253      2.00000
     47      -3.1672      2.00000
     48      -3.1543      2.00000
     49      -3.0758      2.00000
     50      -2.9124      2.00000
     51      -2.7516      2.00000
     52      -2.7453      2.00000
     53      -2.5775      2.00000
     54      -2.3695      2.00000
     55      -1.6094      2.00000
     56      -1.3715      2.00000
     57      -1.2340      2.00000
     58      -1.1668      2.00000
     59      -1.1136      2.00000
     60      -1.0231      2.00000
     61      -0.9632      2.00000
     62      -0.8944      2.00000
     63      -0.7988      2.00000
     64      -0.7836      2.00000
     65      -0.6907      2.00000
     66      -0.5584      2.00000
     67      -0.4968      2.00000
     68      -0.3660      2.00000
     69      -0.2672      2.00000
     70      -0.2055      2.00000
     71      -0.1634      2.00000
     72      -0.0349      2.00000
     73       1.6411      2.00000
     74       1.7374      2.00000
     75       1.8308      2.00000
     76       1.8795      2.00000
     77       1.9225      2.00000
     78       2.0297      2.00000
     79       4.4006      0.00000
     80       4.5793      0.00000
     81       4.7348      0.00000
     82       4.7556      0.00000
     83       4.8914      0.00000
     84       5.0836      0.00000
     85       5.2380      0.00000
     86       5.4135      0.00000
     87       5.5023      0.00000
     88       5.5376      0.00000
     89       5.6478      0.00000
     90       5.7761      0.00000
     91       5.7879      0.00000
     92       5.8840      0.00000
     93       5.9656      0.00000
     94       6.0379      0.00000
     95       6.0451      0.00000
     96       6.1327      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4721      2.00000
      2     -59.3661      2.00000
      3     -59.2753      2.00000
      4     -59.2552      2.00000
      5     -59.1829      2.00000
      6     -59.0943      2.00000
      7     -28.3446      2.00000
      8     -28.3269      2.00000
      9     -28.2421      2.00000
     10     -28.2247      2.00000
     11     -28.1507      2.00000
     12     -28.1445      2.00000
     13     -28.1331      2.00000
     14     -28.1246      2.00000
     15     -28.1101      2.00000
     16     -28.0585      2.00000
     17     -28.0416      2.00000
     18     -28.0411      2.00000
     19     -27.9673      2.00000
     20     -27.9530      2.00000
     21     -27.9501      2.00000
     22     -27.9279      2.00000
     23     -27.8580      2.00000
     24     -27.7700      2.00000
     25     -11.7949      2.00000
     26     -11.6927      2.00000
     27     -11.6167      2.00000
     28     -11.5700      2.00000
     29     -11.5151      2.00000
     30     -11.5055      2.00000
     31     -11.4731      2.00000
     32     -11.4089      2.00000
     33     -11.3537      2.00000
     34     -11.3208      2.00000
     35     -11.2796      2.00000
     36     -11.1754      2.00000
     37      -4.6498      2.00000
     38      -4.5630      2.00000
     39      -4.4752      2.00000
     40      -4.3796      2.00000
     41      -4.3411      2.00000
     42      -4.2334      2.00000
     43      -3.8900      2.00000
     44      -3.8056      2.00000
     45      -3.7202      2.00000
     46      -3.6207      2.00000
     47      -3.5445      2.00000
     48      -3.4367      2.00000
     49      -2.9757      2.00000
     50      -2.7994      2.00000
     51      -2.6442      2.00000
     52      -2.5553      2.00000
     53      -2.4732      2.00000
     54      -2.2560      2.00000
     55      -1.5813      2.00000
     56      -1.3967      2.00000
     57      -1.3130      2.00000
     58      -1.2053      2.00000
     59      -1.1762      2.00000
     60      -1.1584      2.00000
     61      -1.0558      2.00000
     62      -1.0300      2.00000
     63      -0.9367      2.00000
     64      -0.9116      2.00000
     65      -0.8241      2.00000
     66      -0.6696      2.00000
     67      -0.5819      2.00000
     68      -0.4440      2.00000
     69      -0.3414      2.00000
     70      -0.2778      2.00000
     71      -0.2344      2.00000
     72      -0.0997      2.00000
     73       1.5954      2.00000
     74       1.6937      2.00000
     75       1.7871      2.00000
     76       1.8389      2.00000
     77       1.8793      2.00000
     78       1.9906      2.00000
     79       4.6046      0.00000
     80       4.7496      0.00000
     81       4.8679      0.00000
     82       4.9854      0.00000
     83       5.0014      0.00000
     84       5.2299      0.00000
     85       5.2868      0.00000
     86       5.4896      0.00000
     87       5.5793      0.00000
     88       5.6021      0.00000
     89       5.7125      0.00000
     90       5.8368      0.00000
     91       5.9965      0.00000
     92       6.0946      0.00000
     93       6.1588      0.00000
     94       6.2379      0.00000
     95       6.3120      0.00000
     96       6.3540      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4715      2.00000
      2     -59.3655      2.00000
      3     -59.2747      2.00000
      4     -59.2546      2.00000
      5     -59.1823      2.00000
      6     -59.0937      2.00000
      7     -28.3414      2.00000
      8     -28.3405      2.00000
      9     -28.2393      2.00000
     10     -28.2380      2.00000
     11     -28.1482      2.00000
     12     -28.1476      2.00000
     13     -28.1466      2.00000
     14     -28.1246      2.00000
     15     -28.1206      2.00000
     16     -28.0557      2.00000
     17     -28.0545      2.00000
     18     -28.0453      2.00000
     19     -27.9676      2.00000
     20     -27.9632      2.00000
     21     -27.9538      2.00000
     22     -27.9316      2.00000
     23     -27.8617      2.00000
     24     -27.7737      2.00000
     25     -11.6548      2.00000
     26     -11.5606      2.00000
     27     -11.5074      2.00000
     28     -11.4642      2.00000
     29     -11.4224      2.00000
     30     -11.3768      2.00000
     31     -11.3733      2.00000
     32     -11.3280      2.00000
     33     -11.2624      2.00000
     34     -11.2537      2.00000
     35     -11.2085      2.00000
     36     -11.1167      2.00000
     37      -4.8893      2.00000
     38      -4.8008      2.00000
     39      -4.7130      2.00000
     40      -4.6174      2.00000
     41      -4.5829      2.00000
     42      -4.4723      2.00000
     43      -4.0803      2.00000
     44      -3.9901      2.00000
     45      -3.9030      2.00000
     46      -3.8014      2.00000
     47      -3.7454      2.00000
     48      -3.6292      2.00000
     49      -2.8351      2.00000
     50      -2.6831      2.00000
     51      -2.5558      2.00000
     52      -2.4504      2.00000
     53      -2.4107      2.00000
     54      -2.2034      2.00000
     55      -1.5447      2.00000
     56      -1.4334      2.00000
     57      -1.3315      2.00000
     58      -1.2665      2.00000
     59      -1.2235      2.00000
     60      -1.1814      2.00000
     61      -1.1122      2.00000
     62      -1.0840      2.00000
     63      -1.0028      2.00000
     64      -0.9849      2.00000
     65      -0.8932      2.00000
     66      -0.7293      2.00000
     67      -0.6273      2.00000
     68      -0.4857      2.00000
     69      -0.3809      2.00000
     70      -0.3155      2.00000
     71      -0.2719      2.00000
     72      -0.1339      2.00000
     73       1.5963      2.00000
     74       1.6914      2.00000
     75       1.7848      2.00000
     76       1.8438      2.00000
     77       1.8771      2.00000
     78       1.9921      2.00000
     79       4.6134      0.00000
     80       4.7587      0.00000
     81       4.8802      0.00000
     82       5.0213      0.00000
     83       5.0547      0.00000
     84       5.3068      0.00000
     85       5.3191      0.00000
     86       5.6018      0.00000
     87       5.6100      0.00000
     88       5.6902      0.00000
     89       5.7850      0.00000
     90       5.9112      0.00000
     91       6.0075      0.00000
     92       6.1953      0.00000
     93       6.3031      0.00000
     94       6.3432      0.00000
     95       6.4023      0.00000
     96       6.4408      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4783      2.00000
      2     -59.3722      2.00000
      3     -59.2814      2.00000
      4     -59.2613      2.00000
      5     -59.1891      2.00000
      6     -59.1004      2.00000
      7     -28.3872      2.00000
      8     -28.2850      2.00000
      9     -28.1936      2.00000
     10     -28.1689      2.00000
     11     -28.1672      2.00000
     12     -28.1071      2.00000
     13     -28.1015      2.00000
     14     -28.0661      2.00000
     15     -28.0102      2.00000
     16     -28.0040      2.00000
     17     -27.9746      2.00000
     18     -27.9523      2.00000
     19     -27.9126      2.00000
     20     -27.8905      2.00000
     21     -27.8826      2.00000
     22     -27.8205      2.00000
     23     -27.7946      2.00000
     24     -27.7325      2.00000
     25     -12.9079      2.00000
     26     -12.7818      2.00000
     27     -12.6871      2.00000
     28     -12.5871      2.00000
     29     -12.5835      2.00000
     30     -12.4381      2.00000
     31     -12.2297      2.00000
     32     -12.0780      2.00000
     33     -11.9668      2.00000
     34     -11.9099      2.00000
     35     -11.8550      2.00000
     36     -11.7139      2.00000
     37      -4.4928      2.00000
     38      -4.2609      2.00000
     39      -3.9826      2.00000
     40      -3.7469      2.00000
     41      -3.6391      2.00000
     42      -3.2766      2.00000
     43      -2.4248      2.00000
     44      -1.9988      2.00000
     45      -1.8963      2.00000
     46      -1.8005      2.00000
     47      -1.7263      2.00000
     48      -1.6442      2.00000
     49      -1.6433      2.00000
     50      -1.6323      2.00000
     51      -1.5255      2.00000
     52      -1.5038      2.00000
     53      -1.2658      2.00000
     54      -1.0840      2.00000
     55      -0.9473      2.00000
     56      -0.8349      2.00000
     57      -0.7300      2.00000
     58      -0.7269      2.00000
     59      -0.6295      2.00000
     60      -0.5302      2.00000
     61      -0.2681      2.00000
     62      -0.2090      2.00000
     63      -0.1758      2.00000
     64      -0.0983      2.00000
     65      -0.0771      2.00000
     66      -0.0043      2.00000
     67       0.0013      2.00000
     68       0.0140      2.00000
     69       0.0164      2.00000
     70       0.0982      2.00000
     71       0.1403      2.00000
     72       0.1893      2.00000
     73       2.1536      2.00000
     74       2.3035      2.00000
     75       2.4013      2.00000
     76       2.4055      2.00000
     77       2.4992      2.00000
     78       2.6151      2.00000
     79       3.8986      0.00000
     80       4.1031      0.00000
     81       4.1479      0.00000
     82       4.2701      0.00000
     83       4.4516      0.00000
     84       4.6394      0.00000
     85       4.8201      0.00000
     86       4.9002      0.00000
     87       4.9871      0.00000
     88       5.0701      0.00000
     89       5.0819      0.00000
     90       5.0967      0.00000
     91       5.1676      0.00000
     92       5.1723      0.00000
     93       5.2282      0.00000
     94       5.2559      0.00000
     95       5.3468      0.00000
     96       5.4455      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4768      2.00000
      2     -59.3707      2.00000
      3     -59.2799      2.00000
      4     -59.2598      2.00000
      5     -59.1876      2.00000
      6     -59.0989      2.00000
      7     -28.3767      2.00000
      8     -28.2744      2.00000
      9     -28.2062      2.00000
     10     -28.1830      2.00000
     11     -28.1567      2.00000
     12     -28.1190      2.00000
     13     -28.1035      2.00000
     14     -28.0909      2.00000
     15     -28.0160      2.00000
     16     -28.0120      2.00000
     17     -27.9996      2.00000
     18     -27.9895      2.00000
     19     -27.9246      2.00000
     20     -27.9200      2.00000
     21     -27.9024      2.00000
     22     -27.8325      2.00000
     23     -27.8319      2.00000
     24     -27.7445      2.00000
     25     -12.6721      2.00000
     26     -12.5485      2.00000
     27     -12.4554      2.00000
     28     -12.3577      2.00000
     29     -12.3511      2.00000
     30     -12.2123      2.00000
     31     -12.0837      2.00000
     32     -11.9410      2.00000
     33     -11.8360      2.00000
     34     -11.7800      2.00000
     35     -11.7284      2.00000
     36     -11.5927      2.00000
     37      -4.2155      2.00000
     38      -3.9952      2.00000
     39      -3.7377      2.00000
     40      -3.4779      2.00000
     41      -3.4156      2.00000
     42      -3.0673      2.00000
     43      -2.5680      2.00000
     44      -2.4968      2.00000
     45      -2.4614      2.00000
     46      -2.3708      2.00000
     47      -2.2826      2.00000
     48      -2.2751      2.00000
     49      -2.1614      2.00000
     50      -2.1008      2.00000
     51      -1.9100      2.00000
     52      -1.8926      2.00000
     53      -1.7761      2.00000
     54      -1.6242      2.00000
     55      -1.3954      2.00000
     56      -1.2408      2.00000
     57      -1.1382      2.00000
     58      -1.1167      2.00000
     59      -0.9920      2.00000
     60      -0.8208      2.00000
     61      -0.4898      2.00000
     62      -0.4597      2.00000
     63      -0.3826      2.00000
     64      -0.3160      2.00000
     65      -0.2839      2.00000
     66      -0.2473      2.00000
     67      -0.2162      2.00000
     68      -0.1875      2.00000
     69      -0.1736      2.00000
     70      -0.1133      2.00000
     71      -0.0435      2.00000
     72       0.0082      2.00000
     73       2.1188      2.00000
     74       2.2085      2.00000
     75       2.3023      2.00000
     76       2.3487      2.00000
     77       2.3939      2.00000
     78       2.4936      2.00000
     79       3.7478      0.00000
     80       3.9678      0.00000
     81       4.0714      0.00000
     82       4.1767      0.00000
     83       4.3988      0.00000
     84       4.6112      0.00000
     85       4.9393      0.00000
     86       5.0474      0.00000
     87       5.1269      0.00000
     88       5.1913      0.00000
     89       5.1981      0.00000
     90       5.2818      0.00000
     91       5.2955      0.00000
     92       5.3579      0.00000
     93       5.3853      0.00000
     94       5.4628      0.00000
     95       5.5541      0.00000
     96       5.6471      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4751      2.00000
      2     -59.3691      2.00000
      3     -59.2783      2.00000
      4     -59.2582      2.00000
      5     -59.1859      2.00000
      6     -59.0973      2.00000
      7     -28.3654      2.00000
      8     -28.2631      2.00000
      9     -28.2451      2.00000
     10     -28.1717      2.00000
     11     -28.1454      2.00000
     12     -28.1427      2.00000
     13     -28.1319      2.00000
     14     -28.0795      2.00000
     15     -28.0511      2.00000
     16     -28.0289      2.00000
     17     -28.0284      2.00000
     18     -27.9882      2.00000
     19     -27.9591      2.00000
     20     -27.9374      2.00000
     21     -27.9153      2.00000
     22     -27.8710      2.00000
     23     -27.8453      2.00000
     24     -27.7573      2.00000
     25     -12.3988      2.00000
     26     -12.2792      2.00000
     27     -12.1884      2.00000
     28     -12.0946      2.00000
     29     -12.0836      2.00000
     30     -11.9618      2.00000
     31     -11.9080      2.00000
     32     -11.7839      2.00000
     33     -11.6863      2.00000
     34     -11.6315      2.00000
     35     -11.5837      2.00000
     36     -11.4552      2.00000
     37      -3.9342      2.00000
     38      -3.7338      2.00000
     39      -3.5191      2.00000
     40      -3.3066      2.00000
     41      -3.2263      2.00000
     42      -3.1600      2.00000
     43      -3.1102      2.00000
     44      -3.0245      2.00000
     45      -2.9263      2.00000
     46      -2.8833      2.00000
     47      -2.8574      2.00000
     48      -2.7784      2.00000
     49      -2.6068      2.00000
     50      -2.4942      2.00000
     51      -2.4051      2.00000
     52      -2.3928      2.00000
     53      -2.3039      2.00000
     54      -2.1846      2.00000
     55      -1.6843      2.00000
     56      -1.4870      2.00000
     57      -1.3287      2.00000
     58      -1.3280      2.00000
     59      -1.1879      2.00000
     60      -1.0233      2.00000
     61      -0.7534      2.00000
     62      -0.6954      2.00000
     63      -0.6216      2.00000
     64      -0.5467      2.00000
     65      -0.5096      2.00000
     66      -0.4929      2.00000
     67      -0.4406      2.00000
     68      -0.4025      2.00000
     69      -0.3868      2.00000
     70      -0.3257      2.00000
     71      -0.2566      2.00000
     72      -0.1744      2.00000
     73       2.0038      2.00000
     74       2.0946      2.00000
     75       2.1877      2.00000
     76       2.2440      2.00000
     77       2.2797      2.00000
     78       2.3871      2.00000
     79       3.8124      0.00000
     80       4.0332      0.00000
     81       4.1870      0.00000
     82       4.2535      0.00000
     83       4.4917      0.00000
     84       4.7260      0.00000
     85       5.0776      0.00000
     86       5.2340      0.00000
     87       5.3204      0.00000
     88       5.3349      0.00000
     89       5.4318      0.00000
     90       5.4897      0.00000
     91       5.5497      0.00000
     92       5.6305      0.00000
     93       5.6616      0.00000
     94       5.7426      0.00000
     95       5.8264      0.00000
     96       5.9106      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4736      2.00000
      2     -59.3675      2.00000
      3     -59.2768      2.00000
      4     -59.2567      2.00000
      5     -59.1844      2.00000
      6     -59.0957      2.00000
      7     -28.3548      2.00000
      8     -28.2814      2.00000
      9     -28.2524      2.00000
     10     -28.1791      2.00000
     11     -28.1610      2.00000
     12     -28.1440      2.00000
     13     -28.1349      2.00000
     14     -28.0875      2.00000
     15     -28.0689      2.00000
     16     -28.0647      2.00000
     17     -28.0411      2.00000
     18     -27.9955      2.00000
     19     -27.9776      2.00000
     20     -27.9496      2.00000
     21     -27.9274      2.00000
     22     -27.9074      2.00000
     23     -27.8575      2.00000
     24     -27.7695      2.00000
     25     -12.1143      2.00000
     26     -12.0008      2.00000
     27     -11.9136      2.00000
     28     -11.8275      2.00000
     29     -11.8080      2.00000
     30     -11.7506      2.00000
     31     -11.6860      2.00000
     32     -11.6198      2.00000
     33     -11.5325      2.00000
     34     -11.4803      2.00000
     35     -11.4364      2.00000
     36     -11.3171      2.00000
     37      -3.9248      2.00000
     38      -3.8559      2.00000
     39      -3.7691      2.00000
     40      -3.6728      2.00000
     41      -3.5827      2.00000
     42      -3.5189      2.00000
     43      -3.4416      2.00000
     44      -3.3531      2.00000
     45      -3.2489      2.00000
     46      -3.1588      2.00000
     47      -3.1054      2.00000
     48      -2.9128      2.00000
     49      -2.9076      2.00000
     50      -2.8342      2.00000
     51      -2.8008      2.00000
     52      -2.6976      2.00000
     53      -2.5775      2.00000
     54      -2.4135      2.00000
     55      -1.7855      2.00000
     56      -1.5783      2.00000
     57      -1.4444      2.00000
     58      -1.4005      2.00000
     59      -1.3236      2.00000
     60      -1.1710      2.00000
     61      -0.9898      2.00000
     62      -0.9121      2.00000
     63      -0.8396      2.00000
     64      -0.7607      2.00000
     65      -0.7141      2.00000
     66      -0.7054      2.00000
     67      -0.6472      2.00000
     68      -0.5985      2.00000
     69      -0.5903      2.00000
     70      -0.5223      2.00000
     71      -0.4555      2.00000
     72      -0.3510      2.00000
     73       1.9095      2.00000
     74       2.0026      2.00000
     75       2.0960      2.00000
     76       2.1487      2.00000
     77       2.1878      2.00000
     78       2.2952      2.00000
     79       4.0799      0.00000
     80       4.2838      0.00000
     81       4.4716      0.00000
     82       4.4857      0.00000
     83       4.7107      0.00000
     84       4.9499      0.00000
     85       5.2094      0.00000
     86       5.3843      0.00000
     87       5.4594      0.00000
     88       5.4923      0.00000
     89       5.5950      0.00000
     90       5.7267      0.00000
     91       5.8384      0.00000
     92       5.9346      0.00000
     93       6.0355      0.00000
     94       6.0554      0.00000
     95       6.1281      0.00000
     96       6.2315      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4724      2.00000
      2     -59.3663      2.00000
      3     -59.2755      2.00000
      4     -59.2554      2.00000
      5     -59.1831      2.00000
      6     -59.0945      2.00000
      7     -28.3462      2.00000
      8     -28.3107      2.00000
      9     -28.2437      2.00000
     10     -28.2085      2.00000
     11     -28.1539      2.00000
     12     -28.1523      2.00000
     13     -28.1263      2.00000
     14     -28.1169      2.00000
     15     -28.0940      2.00000
     16     -28.0602      2.00000
     17     -28.0510      2.00000
     18     -28.0249      2.00000
     19     -27.9689      2.00000
     20     -27.9595      2.00000
     21     -27.9373      2.00000
     22     -27.9368      2.00000
     23     -27.8675      2.00000
     24     -27.7795      2.00000
     25     -11.8551      2.00000
     26     -11.7497      2.00000
     27     -11.6695      2.00000
     28     -11.6118      2.00000
     29     -11.5614      2.00000
     30     -11.5609      2.00000
     31     -11.5060      2.00000
     32     -11.4462      2.00000
     33     -11.3875      2.00000
     34     -11.3472      2.00000
     35     -11.3056      2.00000
     36     -11.1976      2.00000
     37      -4.3702      2.00000
     38      -4.2921      2.00000
     39      -4.2028      2.00000
     40      -4.1085      2.00000
     41      -4.0635      2.00000
     42      -3.9629      2.00000
     43      -3.6993      2.00000
     44      -3.6253      2.00000
     45      -3.5418      2.00000
     46      -3.4460      2.00000
     47      -3.3449      2.00000
     48      -3.2568      2.00000
     49      -3.0254      2.00000
     50      -2.8395      2.00000
     51      -2.6783      2.00000
     52      -2.6059      2.00000
     53      -2.5051      2.00000
     54      -2.2874      2.00000
     55      -1.7850      2.00000
     56      -1.6233      2.00000
     57      -1.5228      2.00000
     58      -1.4297      2.00000
     59      -1.4131      2.00000
     60      -1.2693      2.00000
     61      -1.1772      2.00000
     62      -1.0859      2.00000
     63      -1.0060      2.00000
     64      -0.9294      2.00000
     65      -0.8712      2.00000
     66      -0.8684      2.00000
     67      -0.8145      2.00000
     68      -0.7500      2.00000
     69      -0.7484      2.00000
     70      -0.6832      2.00000
     71      -0.6099      2.00000
     72      -0.5032      2.00000
     73       1.8699      2.00000
     74       1.9675      2.00000
     75       2.0609      2.00000
     76       2.1106      2.00000
     77       2.1528      2.00000
     78       2.2621      2.00000
     79       4.4460      0.00000
     80       4.6261      0.00000
     81       4.7952      0.00000
     82       4.8443      0.00000
     83       4.9820      0.00000
     84       5.1862      0.00000
     85       5.3447      0.00000
     86       5.4789      0.00000
     87       5.5834      0.00000
     88       5.5956      0.00000
     89       5.6906      0.00000
     90       5.8486      0.00000
     91       5.9213      0.00000
     92       6.0407      0.00000
     93       6.1408      0.00000
     94       6.1721      0.00000
     95       6.2350      0.00000
     96       6.3583      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4716      2.00000
      2     -59.3655      2.00000
      3     -59.2747      2.00000
      4     -59.2546      2.00000
      5     -59.1823      2.00000
      6     -59.0937      2.00000
      7     -28.3405      2.00000
      8     -28.3296      2.00000
      9     -28.2380      2.00000
     10     -28.2274      2.00000
     11     -28.1604      2.00000
     12     -28.1467      2.00000
     13     -28.1358      2.00000
     14     -28.1206      2.00000
     15     -28.1128      2.00000
     16     -28.0575      2.00000
     17     -28.0545      2.00000
     18     -28.0438      2.00000
     19     -27.9660      2.00000
     20     -27.9632      2.00000
     21     -27.9557      2.00000
     22     -27.9438      2.00000
     23     -27.8739      2.00000
     24     -27.7859      2.00000
     25     -11.6667      2.00000
     26     -11.5704      2.00000
     27     -11.5135      2.00000
     28     -11.4707      2.00000
     29     -11.4251      2.00000
     30     -11.3856      2.00000
     31     -11.3797      2.00000
     32     -11.3302      2.00000
     33     -11.2653      2.00000
     34     -11.2546      2.00000
     35     -11.2091      2.00000
     36     -11.1160      2.00000
     37      -4.6952      2.00000
     38      -4.6087      2.00000
     39      -4.5206      2.00000
     40      -4.4255      2.00000
     41      -4.3887      2.00000
     42      -4.2803      2.00000
     43      -3.9579      2.00000
     44      -3.8743      2.00000
     45      -3.7892      2.00000
     46      -3.6893      2.00000
     47      -3.6273      2.00000
     48      -3.5192      2.00000
     49      -2.8532      2.00000
     50      -2.6967      2.00000
     51      -2.5635      2.00000
     52      -2.4552      2.00000
     53      -2.4119      2.00000
     54      -2.2024      2.00000
     55      -1.7558      2.00000
     56      -1.6628      2.00000
     57      -1.5614      2.00000
     58      -1.4613      2.00000
     59      -1.4400      2.00000
     60      -1.3234      2.00000
     61      -1.3000      2.00000
     62      -1.2021      2.00000
     63      -1.1027      2.00000
     64      -1.0459      2.00000
     65      -0.9710      2.00000
     66      -0.9573      2.00000
     67      -0.9292      2.00000
     68      -0.8475      2.00000
     69      -0.8397      2.00000
     70      -0.7875      2.00000
     71      -0.7011      2.00000
     72      -0.6147      2.00000
     73       1.8734      2.00000
     74       1.9768      2.00000
     75       2.0704      2.00000
     76       2.1231      2.00000
     77       2.1634      2.00000
     78       2.2800      2.00000
     79       4.7510      0.00000
     80       4.8982      0.00000
     81       5.0279      0.00000
     82       5.1742      0.00000
     83       5.1776      0.00000
     84       5.3441      0.00000
     85       5.4782      0.00000
     86       5.5463      0.00000
     87       5.6361      0.00000
     88       5.7287      0.00000
     89       5.7320      0.00000
     90       5.8853      0.00000
     91       5.9106      0.00000
     92       6.0399      0.00000
     93       6.1491      0.00000
     94       6.1762      0.00000
     95       6.2234      0.00000
     96       6.2545      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4713      2.00000
      2     -59.3652      2.00000
      3     -59.2744      2.00000
      4     -59.2543      2.00000
      5     -59.1821      2.00000
      6     -59.0934      2.00000
      7     -28.3386      2.00000
      8     -28.3361      2.00000
      9     -28.2360      2.00000
     10     -28.2340      2.00000
     11     -28.1626      2.00000
     12     -28.1447      2.00000
     13     -28.1424      2.00000
     14     -28.1194      2.00000
     15     -28.1187      2.00000
     16     -28.0597      2.00000
     17     -28.0525      2.00000
     18     -28.0504      2.00000
     19     -27.9682      2.00000
     20     -27.9623      2.00000
     21     -27.9613      2.00000
     22     -27.9460      2.00000
     23     -27.8762      2.00000
     24     -27.7882      2.00000
     25     -11.5960      2.00000
     26     -11.5048      2.00000
     27     -11.4655      2.00000
     28     -11.4157      2.00000
     29     -11.3841      2.00000
     30     -11.3239      2.00000
     31     -11.3217      2.00000
     32     -11.2905      2.00000
     33     -11.2219      2.00000
     34     -11.2213      2.00000
     35     -11.1698      2.00000
     36     -11.0866      2.00000
     37      -4.8101      2.00000
     38      -4.7222      2.00000
     39      -4.6343      2.00000
     40      -4.5390      2.00000
     41      -4.5038      2.00000
     42      -4.3939      2.00000
     43      -4.0521      2.00000
     44      -3.9658      2.00000
     45      -3.8797      2.00000
     46      -3.7789      2.00000
     47      -3.7255      2.00000
     48      -3.6131      2.00000
     49      -2.7799      2.00000
     50      -2.6364      2.00000
     51      -2.5165      2.00000
     52      -2.4040      2.00000
     53      -2.3794      2.00000
     54      -2.1764      2.00000
     55      -1.7425      2.00000
     56      -1.6748      2.00000
     57      -1.5739      2.00000
     58      -1.4751      2.00000
     59      -1.4421      2.00000
     60      -1.3458      2.00000
     61      -1.3381      2.00000
     62      -1.2455      2.00000
     63      -1.1289      2.00000
     64      -1.0923      2.00000
     65      -1.0061      2.00000
     66      -0.9905      2.00000
     67      -0.9599      2.00000
     68      -0.8795      2.00000
     69      -0.8777      2.00000
     70      -0.8190      2.00000
     71      -0.7274      2.00000
     72      -0.6601      2.00000
     73       1.8834      2.00000
     74       1.9878      2.00000
     75       2.0815      2.00000
     76       2.1376      2.00000
     77       2.1751      2.00000
     78       2.2952      2.00000
     79       4.8384      0.00000
     80       4.9678      0.00000
     81       5.0888      0.00000
     82       5.2418      0.00000
     83       5.2976      0.00000
     84       5.4267      0.00000
     85       5.5454      0.00000
     86       5.5922      0.00000
     87       5.6665      0.00000
     88       5.7727      0.00000
     89       5.8127      0.00000
     90       5.8657      0.00000
     91       5.9585      0.00000
     92       6.0852      0.00000
     93       6.1066      0.00000
     94       6.2061      0.00000
     95       6.2635      0.00000
     96       6.3444      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4753      2.00000
      2     -59.3692      2.00000
      3     -59.2784      2.00000
      4     -59.2584      2.00000
      5     -59.1861      2.00000
      6     -59.0974      2.00000
      7     -28.3664      2.00000
      8     -28.2641      2.00000
      9     -28.2380      2.00000
     10     -28.1727      2.00000
     11     -28.1465      2.00000
     12     -28.1355      2.00000
     13     -28.1342      2.00000
     14     -28.0806      2.00000
     15     -28.0440      2.00000
     16     -28.0312      2.00000
     17     -28.0213      2.00000
     18     -27.9893      2.00000
     19     -27.9519      2.00000
     20     -27.9398      2.00000
     21     -27.9176      2.00000
     22     -27.8639      2.00000
     23     -27.8477      2.00000
     24     -27.7597      2.00000
     25     -12.4262      2.00000
     26     -12.3060      2.00000
     27     -12.2150      2.00000
     28     -12.1207      2.00000
     29     -12.1102      2.00000
     30     -11.9855      2.00000
     31     -11.9262      2.00000
     32     -11.7992      2.00000
     33     -11.7007      2.00000
     34     -11.6458      2.00000
     35     -11.5976      2.00000
     36     -11.4683      2.00000
     37      -3.9457      2.00000
     38      -3.7397      2.00000
     39      -3.5094      2.00000
     40      -3.2245      2.00000
     41      -3.2087      2.00000
     42      -3.0821      2.00000
     43      -2.9933      2.00000
     44      -2.9136      2.00000
     45      -2.8423      2.00000
     46      -2.8003      2.00000
     47      -2.7913      2.00000
     48      -2.6731      2.00000
     49      -2.5828      2.00000
     50      -2.3733      2.00000
     51      -2.2956      2.00000
     52      -2.2548      2.00000
     53      -2.1850      2.00000
     54      -2.0637      2.00000
     55      -1.7579      2.00000
     56      -1.5832      2.00000
     57      -1.4463      2.00000
     58      -1.4437      2.00000
     59      -1.3053      2.00000
     60      -1.1421      2.00000
     61      -0.8184      2.00000
     62      -0.7303      2.00000
     63      -0.6875      2.00000
     64      -0.6344      2.00000
     65      -0.5394      2.00000
     66      -0.5249      2.00000
     67      -0.5222      2.00000
     68      -0.4548      2.00000
     69      -0.4208      2.00000
     70      -0.3850      2.00000
     71      -0.3083      2.00000
     72      -0.1559      2.00000
     73       2.1110      2.00000
     74       2.2025      2.00000
     75       2.2948      2.00000
     76       2.3544      2.00000
     77       2.3872      2.00000
     78       2.4960      2.00000
     79       3.6765      0.00000
     80       3.9068      0.00000
     81       4.0676      0.00000
     82       4.1418      0.00000
     83       4.3942      0.00000
     84       4.6362      0.00000
     85       5.0464      0.00000
     86       5.1948      0.00000
     87       5.2882      0.00000
     88       5.2970      0.00000
     89       5.3959      0.00000
     90       5.4717      0.00000
     91       5.5070      0.00000
     92       5.6223      0.00000
     93       5.6703      0.00000
     94       5.7596      0.00000
     95       5.8379      0.00000
     96       5.9293      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4738      2.00000
      2     -59.3677      2.00000
      3     -59.2770      2.00000
      4     -59.2569      2.00000
      5     -59.1846      2.00000
      6     -59.0959      2.00000
      7     -28.3562      2.00000
      8     -28.2687      2.00000
      9     -28.2538      2.00000
     10     -28.1663      2.00000
     11     -28.1624      2.00000
     12     -28.1505      2.00000
     13     -28.1363      2.00000
     14     -28.0747      2.00000
     15     -28.0703      2.00000
     16     -28.0520      2.00000
     17     -28.0476      2.00000
     18     -27.9827      2.00000
     19     -27.9790      2.00000
     20     -27.9561      2.00000
     21     -27.9339      2.00000
     22     -27.8947      2.00000
     23     -27.8640      2.00000
     24     -27.7760      2.00000
     25     -12.1572      2.00000
     26     -12.0424      2.00000
     27     -11.9545      2.00000
     28     -11.8667      2.00000
     29     -11.8490      2.00000
     30     -11.7786      2.00000
     31     -11.7203      2.00000
     32     -11.6437      2.00000
     33     -11.5540      2.00000
     34     -11.5014      2.00000
     35     -11.4567      2.00000
     36     -11.3357      2.00000
     37      -3.7774      2.00000
     38      -3.6189      2.00000
     39      -3.5655      2.00000
     40      -3.4546      2.00000
     41      -3.3614      2.00000
     42      -3.3245      2.00000
     43      -3.3180      2.00000
     44      -3.2484      2.00000
     45      -3.1552      2.00000
     46      -3.0553      2.00000
     47      -2.9950      2.00000
     48      -2.9063      2.00000
     49      -2.7703      2.00000
     50      -2.7039      2.00000
     51      -2.6590      2.00000
     52      -2.6349      2.00000
     53      -2.5288      2.00000
     54      -2.4175      2.00000
     55      -1.9513      2.00000
     56      -1.7679      2.00000
     57      -1.6385      2.00000
     58      -1.6146      2.00000
     59      -1.5195      2.00000
     60      -1.3709      2.00000
     61      -1.1859      2.00000
     62      -1.0896      2.00000
     63      -0.9971      2.00000
     64      -0.9044      2.00000
     65      -0.8923      2.00000
     66      -0.8854      2.00000
     67      -0.7563      2.00000
     68      -0.7330      2.00000
     69      -0.6522      2.00000
     70      -0.6133      2.00000
     71      -0.5015      2.00000
     72      -0.3386      2.00000
     73       2.0971      2.00000
     74       2.1948      2.00000
     75       2.2874      2.00000
     76       2.3442      2.00000
     77       2.3806      2.00000
     78       2.4922      2.00000
     79       3.8134      0.00000
     80       4.0370      0.00000
     81       4.2453      0.00000
     82       4.2724      0.00000
     83       4.5380      0.00000
     84       4.8110      0.00000
     85       5.1367      0.00000
     86       5.2997      0.00000
     87       5.3794      0.00000
     88       5.3933      0.00000
     89       5.4877      0.00000
     90       5.6083      0.00000
     91       5.8933      0.00000
     92       6.0343      0.00000
     93       6.0799      0.00000
     94       6.1235      0.00000
     95       6.2100      0.00000
     96       6.2765      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4725      2.00000
      2     -59.3665      2.00000
      3     -59.2757      2.00000
      4     -59.2556      2.00000
      5     -59.1833      2.00000
      6     -59.0946      2.00000
      7     -28.3472      2.00000
      8     -28.2947      2.00000
      9     -28.2447      2.00000
     10     -28.1925      2.00000
     11     -28.1654      2.00000
     12     -28.1534      2.00000
     13     -28.1273      2.00000
     14     -28.1009      2.00000
     15     -28.0780      2.00000
     16     -28.0625      2.00000
     17     -28.0612      2.00000
     18     -28.0089      2.00000
     19     -27.9710      2.00000
     20     -27.9700      2.00000
     21     -27.9488      2.00000
     22     -27.9208      2.00000
     23     -27.8790      2.00000
     24     -27.7910      2.00000
     25     -11.8955      2.00000
     26     -11.7880      2.00000
     27     -11.7059      2.00000
     28     -11.6406      2.00000
     29     -11.5981      2.00000
     30     -11.5918      2.00000
     31     -11.5276      2.00000
     32     -11.4719      2.00000
     33     -11.4080      2.00000
     34     -11.3645      2.00000
     35     -11.3221      2.00000
     36     -11.2118      2.00000
     37      -4.0698      2.00000
     38      -4.0097      2.00000
     39      -3.9163      2.00000
     40      -3.8241      2.00000
     41      -3.7695      2.00000
     42      -3.6833      2.00000
     43      -3.5131      2.00000
     44      -3.4463      2.00000
     45      -3.3608      2.00000
     46      -3.2767      2.00000
     47      -3.1339      2.00000
     48      -3.1164      2.00000
     49      -3.0204      2.00000
     50      -2.8481      2.00000
     51      -2.7010      2.00000
     52      -2.6559      2.00000
     53      -2.5490      2.00000
     54      -2.3541      2.00000
     55      -2.0069      2.00000
     56      -1.8599      2.00000
     57      -1.7619      2.00000
     58      -1.7029      2.00000
     59      -1.6586      2.00000
     60      -1.5243      2.00000
     61      -1.5037      2.00000
     62      -1.3963      2.00000
     63      -1.3000      2.00000
     64      -1.1940      2.00000
     65      -1.1926      2.00000
     66      -1.0767      2.00000
     67      -1.0520      2.00000
     68      -0.9113      2.00000
     69      -0.8192      2.00000
     70      -0.7925      2.00000
     71      -0.6793      2.00000
     72      -0.5184      2.00000
     73       2.1131      2.00000
     74       2.2074      2.00000
     75       2.3008      2.00000
     76       2.3509      2.00000
     77       2.3925      2.00000
     78       2.4990      2.00000
     79       4.1484      0.00000
     80       4.3477      0.00000
     81       4.5530      0.00000
     82       4.5903      0.00000
     83       4.7946      0.00000
     84       5.0567      0.00000
     85       5.2143      0.00000
     86       5.3373      0.00000
     87       5.4388      0.00000
     88       5.4444      0.00000
     89       5.5357      0.00000
     90       5.6828      0.00000
     91       6.1537      0.00000
     92       6.2823      0.00000
     93       6.3598      0.00000
     94       6.4506      0.00000
     95       6.5018      0.00000
     96       6.5043      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4716      2.00000
      2     -59.3655      2.00000
      3     -59.2747      2.00000
      4     -59.2546      2.00000
      5     -59.1823      2.00000
      6     -59.0937      2.00000
      7     -28.3405      2.00000
      8     -28.3137      2.00000
      9     -28.2380      2.00000
     10     -28.2115      2.00000
     11     -28.1767      2.00000
     12     -28.1467      2.00000
     13     -28.1206      2.00000
     14     -28.1199      2.00000
     15     -28.0970      2.00000
     16     -28.0739      2.00000
     17     -28.0545      2.00000
     18     -28.0279      2.00000
     19     -27.9824      2.00000
     20     -27.9632      2.00000
     21     -27.9601      2.00000
     22     -27.9398      2.00000
     23     -27.8903      2.00000
     24     -27.8023      2.00000
     25     -11.6799      2.00000
     26     -11.5813      2.00000
     27     -11.5206      2.00000
     28     -11.4781      2.00000
     29     -11.4283      2.00000
     30     -11.3956      2.00000
     31     -11.3867      2.00000
     32     -11.3326      2.00000
     33     -11.2685      2.00000
     34     -11.2557      2.00000
     35     -11.2099      2.00000
     36     -11.1152      2.00000
     37      -4.4153      2.00000
     38      -4.3371      2.00000
     39      -4.2478      2.00000
     40      -4.1542      2.00000
     41      -4.1129      2.00000
     42      -4.0115      2.00000
     43      -3.7838      2.00000
     44      -3.7126      2.00000
     45      -3.6308      2.00000
     46      -3.5334      2.00000
     47      -3.4609      2.00000
     48      -3.3699      2.00000
     49      -2.8801      2.00000
     50      -2.7243      2.00000
     51      -2.5924      2.00000
     52      -2.4691      2.00000
     53      -2.4456      2.00000
     54      -2.2498      2.00000
     55      -2.0240      2.00000
     56      -1.9341      2.00000
     57      -1.8403      2.00000
     58      -1.7484      2.00000
     59      -1.7483      2.00000
     60      -1.7259      2.00000
     61      -1.6294      2.00000
     62      -1.5964      2.00000
     63      -1.4914      2.00000
     64      -1.4084      2.00000
     65      -1.3811      2.00000
     66      -1.2460      2.00000
     67      -1.2058      2.00000
     68      -1.0428      2.00000
     69      -0.9402      2.00000
     70      -0.9275      2.00000
     71      -0.8196      2.00000
     72      -0.6698      2.00000
     73       2.1534      2.00000
     74       2.2556      2.00000
     75       2.3490      2.00000
     76       2.3975      2.00000
     77       2.4413      2.00000
     78       2.5539      2.00000
     79       4.5843      0.00000
     80       4.7456      0.00000
     81       4.8990      0.00000
     82       5.0336      0.00000
     83       5.0633      0.00000
     84       5.1622      0.00000
     85       5.3181      0.00000
     86       5.4281      0.00000
     87       5.4804      0.00000
     88       5.4819      0.00000
     89       5.5697      0.00000
     90       5.7348      0.00000
     91       6.0146      0.00000
     92       6.1620      0.00000
     93       6.2937      0.00000
     94       6.4325      0.00000
     95       6.5291      0.00000
     96       6.5522      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4710      2.00000
      2     -59.3650      2.00000
      3     -59.2742      2.00000
      4     -59.2541      2.00000
      5     -59.1818      2.00000
      6     -59.0932      2.00000
      7     -28.3370      2.00000
      8     -28.3236      2.00000
      9     -28.2344      2.00000
     10     -28.2215      2.00000
     11     -28.1828      2.00000
     12     -28.1431      2.00000
     13     -28.1298      2.00000
     14     -28.1171      2.00000
     15     -28.1069      2.00000
     16     -28.0799      2.00000
     17     -28.0509      2.00000
     18     -28.0378      2.00000
     19     -27.9885      2.00000
     20     -27.9661      2.00000
     21     -27.9597      2.00000
     22     -27.9498      2.00000
     23     -27.8964      2.00000
     24     -27.8084      2.00000
     25     -11.5539      2.00000
     26     -11.4642      2.00000
     27     -11.4339      2.00000
     28     -11.3815      2.00000
     29     -11.3513      2.00000
     30     -11.2886      2.00000
     31     -11.2810      2.00000
     32     -11.2585      2.00000
     33     -11.1949      2.00000
     34     -11.1915      2.00000
     35     -11.1366      2.00000
     36     -11.0613      2.00000
     37      -4.6078      2.00000
     38      -4.5218      2.00000
     39      -4.4338      2.00000
     40      -4.3392      2.00000
     41      -4.3014      2.00000
     42      -4.1944      2.00000
     43      -3.9499      2.00000
     44      -3.8738      2.00000
     45      -3.7889      2.00000
     46      -3.6900      2.00000
     47      -3.6364      2.00000
     48      -3.5336      2.00000
     49      -2.7597      2.00000
     50      -2.6209      2.00000
     51      -2.5057      2.00000
     52      -2.3767      2.00000
     53      -2.3735      2.00000
     54      -2.1861      2.00000
     55      -2.0542      2.00000
     56      -1.9750      2.00000
     57      -1.9072      2.00000
     58      -1.8368      2.00000
     59      -1.7769      2.00000
     60      -1.7673      2.00000
     61      -1.7272      2.00000
     62      -1.6530      2.00000
     63      -1.5642      2.00000
     64      -1.5144      2.00000
     65      -1.4641      2.00000
     66      -1.3317      2.00000
     67      -1.2799      2.00000
     68      -1.1121      2.00000
     69      -1.0039      2.00000
     70      -1.0004      2.00000
     71      -0.8956      2.00000
     72      -0.7633      2.00000
     73       2.1926      2.00000
     74       2.3030      2.00000
     75       2.3976      2.00000
     76       2.4494      2.00000
     77       2.4920      2.00000
     78       2.6146      2.00000
     79       4.8973      0.00000
     80       5.0357      0.00000
     81       5.1375      0.00000
     82       5.2154      0.00000
     83       5.2742      0.00000
     84       5.3817      0.00000
     85       5.4409      0.00000
     86       5.4910      0.00000
     87       5.4993      0.00000
     88       5.5839      0.00000
     89       5.6303      0.00000
     90       5.7988      0.00000
     91       6.0013      0.00000
     92       6.1013      0.00000
     93       6.1953      0.00000
     94       6.2747      0.00000
     95       6.3647      0.00000
     96       6.4135      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4726      2.00000
      2     -59.3665      2.00000
      3     -59.2757      2.00000
      4     -59.2556      2.00000
      5     -59.1834      2.00000
      6     -59.0947      2.00000
      7     -28.3476      2.00000
      8     -28.2876      2.00000
      9     -28.2451      2.00000
     10     -28.1854      2.00000
     11     -28.1709      2.00000
     12     -28.1538      2.00000
     13     -28.1277      2.00000
     14     -28.0938      2.00000
     15     -28.0709      2.00000
     16     -28.0680      2.00000
     17     -28.0616      2.00000
     18     -28.0018      2.00000
     19     -27.9765      2.00000
     20     -27.9703      2.00000
     21     -27.9542      2.00000
     22     -27.9137      2.00000
     23     -27.8845      2.00000
     24     -27.7964      2.00000
     25     -11.9097      2.00000
     26     -11.8015      2.00000
     27     -11.7188      2.00000
     28     -11.6510      2.00000
     29     -11.6112      2.00000
     30     -11.6021      2.00000
     31     -11.5353      2.00000
     32     -11.4809      2.00000
     33     -11.4149      2.00000
     34     -11.3704      2.00000
     35     -11.3278      2.00000
     36     -11.2167      2.00000
     37      -3.9239      2.00000
     38      -3.8694      2.00000
     39      -3.7779      2.00000
     40      -3.6849      2.00000
     41      -3.6252      2.00000
     42      -3.5516      2.00000
     43      -3.4358      2.00000
     44      -3.3575      2.00000
     45      -3.2707      2.00000
     46      -3.2143      2.00000
     47      -3.1014      2.00000
     48      -3.0291      2.00000
     49      -2.9712      2.00000
     50      -2.8336      2.00000
     51      -2.7121      2.00000
     52      -2.6854      2.00000
     53      -2.5807      2.00000
     54      -2.4228      2.00000
     55      -2.0899      2.00000
     56      -1.9593      2.00000
     57      -1.8707      2.00000
     58      -1.8338      2.00000
     59      -1.7704      2.00000
     60      -1.6701      2.00000
     61      -1.6428      2.00000
     62      -1.5709      2.00000
     63      -1.4814      2.00000
     64      -1.3826      2.00000
     65      -1.3823      2.00000
     66      -1.2520      2.00000
     67      -1.0665      2.00000
     68      -0.9026      2.00000
     69      -0.8009      2.00000
     70      -0.7832      2.00000
     71      -0.6658      2.00000
     72      -0.5054      2.00000
     73       2.2132      2.00000
     74       2.3079      2.00000
     75       2.4010      2.00000
     76       2.4515      2.00000
     77       2.4933      2.00000
     78       2.5991      2.00000
     79       4.0039      0.00000
     80       4.2132      0.00000
     81       4.4355      0.00000
     82       4.4695      0.00000
     83       4.6980      0.00000
     84       4.9850      0.00000
     85       5.1366      0.00000
     86       5.2612      0.00000
     87       5.3679      0.00000
     88       5.3729      0.00000
     89       5.4628      0.00000
     90       5.5999      0.00000
     91       6.3281      0.00000
     92       6.3948      0.00000
     93       6.4782      0.00000
     94       6.5552      0.00000
     95       6.5574      0.00000
     96       6.6128      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4716      2.00000
      2     -59.3655      2.00000
      3     -59.2747      2.00000
      4     -59.2546      2.00000
      5     -59.1823      2.00000
      6     -59.0937      2.00000
      7     -28.3405      2.00000
      8     -28.3008      2.00000
      9     -28.2380      2.00000
     10     -28.1986      2.00000
     11     -28.1898      2.00000
     12     -28.1467      2.00000
     13     -28.1206      2.00000
     14     -28.1069      2.00000
     15     -28.0870      2.00000
     16     -28.0841      2.00000
     17     -28.0545      2.00000
     18     -28.0149      2.00000
     19     -27.9955      2.00000
     20     -27.9731      2.00000
     21     -27.9632      2.00000
     22     -27.9269      2.00000
     23     -27.9034      2.00000
     24     -27.8154      2.00000
     25     -11.6882      2.00000
     26     -11.5884      2.00000
     27     -11.5254      2.00000
     28     -11.4829      2.00000
     29     -11.4306      2.00000
     30     -11.4020      2.00000
     31     -11.3909      2.00000
     32     -11.3341      2.00000
     33     -11.2707      2.00000
     34     -11.2563      2.00000
     35     -11.2104      2.00000
     36     -11.1146      2.00000
     37      -4.1623      2.00000
     38      -4.1025      2.00000
     39      -4.0105      2.00000
     40      -3.9184      2.00000
     41      -3.8722      2.00000
     42      -3.7846      2.00000
     43      -3.6319      2.00000
     44      -3.5724      2.00000
     45      -3.4982      2.00000
     46      -3.4034      2.00000
     47      -3.3187      2.00000
     48      -3.2551      2.00000
     49      -2.9178      2.00000
     50      -2.7690      2.00000
     51      -2.6490      2.00000
     52      -2.5383      2.00000
     53      -2.4975      2.00000
     54      -2.4062      2.00000
     55      -2.1661      2.00000
     56      -2.1191      2.00000
     57      -2.0459      2.00000
     58      -2.0099      2.00000
     59      -1.9768      2.00000
     60      -1.9561      2.00000
     61      -1.9234      2.00000
     62      -1.8576      2.00000
     63      -1.8196      2.00000
     64      -1.7861      2.00000
     65      -1.7436      2.00000
     66      -1.6364      2.00000
     67      -1.1909      2.00000
     68      -1.0362      2.00000
     69      -0.9228      2.00000
     70      -0.9204      2.00000
     71      -0.8125      2.00000
     72      -0.6621      2.00000
     73       2.3479      2.00000
     74       2.4414      2.00000
     75       2.5346      2.00000
     76       2.5809      2.00000
     77       2.6260      2.00000
     78       2.7287      2.00000
     79       4.3666      0.00000
     80       4.5340      0.00000
     81       4.6998      0.00000
     82       4.8338      0.00000
     83       4.8908      0.00000
     84       5.0049      0.00000
     85       5.1659      0.00000
     86       5.2301      0.00000
     87       5.3158      0.00000
     88       5.3250      0.00000
     89       5.4459      0.00000
     90       5.5986      0.00000
     91       6.3461      0.00000
     92       6.4693      0.00000
     93       6.5436      0.00000
     94       6.6434      0.00000
     95       6.6914      0.00000
     96       6.7089      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4709      2.00000
      2     -59.3648      2.00000
      3     -59.2740      2.00000
      4     -59.2540      2.00000
      5     -59.1817      2.00000
      6     -59.0930      2.00000
      7     -28.3360      2.00000
      8     -28.3082      2.00000
      9     -28.2334      2.00000
     10     -28.2060      2.00000
     11     -28.2033      2.00000
     12     -28.1421      2.00000
     13     -28.1160      2.00000
     14     -28.1144      2.00000
     15     -28.1005      2.00000
     16     -28.0915      2.00000
     17     -28.0499      2.00000
     18     -28.0224      2.00000
     19     -28.0090      2.00000
     20     -27.9866      2.00000
     21     -27.9586      2.00000
     22     -27.9344      2.00000
     23     -27.9170      2.00000
     24     -27.8289      2.00000
     25     -11.5298      2.00000
     26     -11.4403      2.00000
     27     -11.4142      2.00000
     28     -11.3613      2.00000
     29     -11.3298      2.00000
     30     -11.2679      2.00000
     31     -11.2567      2.00000
     32     -11.2374      2.00000
     33     -11.1777      2.00000
     34     -11.1726      2.00000
     35     -11.1145      2.00000
     36     -11.0444      2.00000
     37      -4.3367      2.00000
     38      -4.2593      2.00000
     39      -4.1712      2.00000
     40      -4.0784      2.00000
     41      -4.0352      2.00000
     42      -3.9385      2.00000
     43      -3.8097      2.00000
     44      -3.7540      2.00000
     45      -3.6692      2.00000
     46      -3.5729      2.00000
     47      -3.5180      2.00000
     48      -3.4319      2.00000
     49      -2.8007      2.00000
     50      -2.6780      2.00000
     51      -2.5867      2.00000
     52      -2.5047      2.00000
     53      -2.3900      2.00000
     54      -2.3896      2.00000
     55      -2.3755      2.00000
     56      -2.2861      2.00000
     57      -2.2217      2.00000
     58      -2.1654      2.00000
     59      -2.1107      2.00000
     60      -2.0557      2.00000
     61      -2.0491      2.00000
     62      -2.0311      2.00000
     63      -1.9784      2.00000
     64      -1.9352      2.00000
     65      -1.8709      2.00000
     66      -1.8051      2.00000
     67      -1.2685      2.00000
     68      -1.1210      2.00000
     69      -1.0169      2.00000
     70      -0.9970      2.00000
     71      -0.9150      2.00000
     72      -0.7796      2.00000
     73       2.4685      2.00000
     74       2.5746      2.00000
     75       2.6682      2.00000
     76       2.7166      2.00000
     77       2.7611      2.00000
     78       2.8770      2.00000
     79       4.7432      0.00000
     80       4.8373      0.00000
     81       4.9267      0.00000
     82       4.9684      0.00000
     83       5.0473      0.00000
     84       5.1799      0.00000
     85       5.2532      0.00000
     86       5.2606      0.00000
     87       5.3111      0.00000
     88       5.4006      0.00000
     89       5.4806      0.00000
     90       5.6187      0.00000
     91       6.0633      0.00000
     92       6.1547      0.00000
     93       6.2750      0.00000
     94       6.3843      0.00000
     95       6.3875      0.00000
     96       6.4833      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4707      2.00000
      2     -59.3646      2.00000
      3     -59.2738      2.00000
      4     -59.2537      2.00000
      5     -59.1814      2.00000
      6     -59.0928      2.00000
      7     -28.3344      2.00000
      8     -28.3105      2.00000
      9     -28.2318      2.00000
     10     -28.2084      2.00000
     11     -28.2082      2.00000
     12     -28.1404      2.00000
     13     -28.1167      2.00000
     14     -28.1144      2.00000
     15     -28.1054      2.00000
     16     -28.0938      2.00000
     17     -28.0483      2.00000
     18     -28.0247      2.00000
     19     -28.0139      2.00000
     20     -27.9915      2.00000
     21     -27.9570      2.00000
     22     -27.9367      2.00000
     23     -27.9219      2.00000
     24     -27.8339      2.00000
     25     -11.4704      2.00000
     26     -11.3909      2.00000
     27     -11.3729      2.00000
     28     -11.3299      2.00000
     29     -11.2812      2.00000
     30     -11.2348      2.00000
     31     -11.2044      2.00000
     32     -11.1899      2.00000
     33     -11.1496      2.00000
     34     -11.1426      2.00000
     35     -11.0779      2.00000
     36     -11.0176      2.00000
     37      -4.4003      2.00000
     38      -4.3156      2.00000
     39      -4.2285      2.00000
     40      -4.1351      2.00000
     41      -4.0926      2.00000
     42      -3.9921      2.00000
     43      -3.8769      2.00000
     44      -3.8191      2.00000
     45      -3.7318      2.00000
     46      -3.6353      2.00000
     47      -3.5889      2.00000
     48      -3.4965      2.00000
     49      -2.7749      2.00000
     50      -2.6262      2.00000
     51      -2.5692      2.00000
     52      -2.5108      2.00000
     53      -2.4729      2.00000
     54      -2.3883      2.00000
     55      -2.3679      2.00000
     56      -2.3289      2.00000
     57      -2.3065      2.00000
     58      -2.2162      2.00000
     59      -2.1908      2.00000
     60      -2.1014      2.00000
     61      -2.0798      2.00000
     62      -2.0721      2.00000
     63      -1.9915      2.00000
     64      -1.9675      2.00000
     65      -1.8901      2.00000
     66      -1.8339      2.00000
     67      -1.2957      2.00000
     68      -1.1489      2.00000
     69      -1.0506      2.00000
     70      -1.0233      2.00000
     71      -0.9511      2.00000
     72      -0.8254      2.00000
     73       2.5222      2.00000
     74       2.6339      2.00000
     75       2.7287      2.00000
     76       2.7802      2.00000
     77       2.8233      2.00000
     78       2.9476      2.00000
     79       4.7830      0.00000
     80       4.8925      0.00000
     81       4.9689      0.00000
     82       5.0705      0.00000
     83       5.2331      0.00000
     84       5.2831      0.00000
     85       5.3019      0.00000
     86       5.3609      0.00000
     87       5.4539      0.00000
     88       5.5088      0.00000
     89       5.5713      0.00000
     90       5.6399      0.00000
     91       5.8498      0.00000
     92       5.9090      0.00000
     93       6.0641      0.00000
     94       6.1574      0.00000
     95       6.2232      0.00000
     96       6.3205      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4708      2.00000
      2     -59.3648      2.00000
      3     -59.2740      2.00000
      4     -59.2539      2.00000
      5     -59.1816      2.00000
      6     -59.0930      2.00000
      7     -28.3356      2.00000
      8     -28.3001      2.00000
      9     -28.2330      2.00000
     10     -28.2131      2.00000
     11     -28.1979      2.00000
     12     -28.1417      2.00000
     13     -28.1157      2.00000
     14     -28.1104      2.00000
     15     -28.1063      2.00000
     16     -28.0834      2.00000
     17     -28.0495      2.00000
     18     -28.0189      2.00000
     19     -28.0143      2.00000
     20     -27.9965      2.00000
     21     -27.9583      2.00000
     22     -27.9269      2.00000
     23     -27.9262      2.00000
     24     -27.8388      2.00000
     25     -11.5220      2.00000
     26     -11.4326      2.00000
     27     -11.4075      2.00000
     28     -11.3546      2.00000
     29     -11.3225      2.00000
     30     -11.2610      2.00000
     31     -11.2487      2.00000
     32     -11.2302      2.00000
     33     -11.1718      2.00000
     34     -11.1660      2.00000
     35     -11.1068      2.00000
     36     -11.0384      2.00000
     37      -4.1764      2.00000
     38      -4.1130      2.00000
     39      -4.0257      2.00000
     40      -3.9328      2.00000
     41      -3.8847      2.00000
     42      -3.8017      2.00000
     43      -3.7302      2.00000
     44      -3.6907      2.00000
     45      -3.6071      2.00000
     46      -3.5107      2.00000
     47      -3.4565      2.00000
     48      -3.3844      2.00000
     49      -2.8724      2.00000
     50      -2.7878      2.00000
     51      -2.6835      2.00000
     52      -2.6590      2.00000
     53      -2.5538      2.00000
     54      -2.5221      2.00000
     55      -2.4737      2.00000
     56      -2.4009      2.00000
     57      -2.3556      2.00000
     58      -2.2933      2.00000
     59      -2.2206      2.00000
     60      -2.1914      2.00000
     61      -2.1777      2.00000
     62      -2.1622      2.00000
     63      -2.0926      2.00000
     64      -2.0222      2.00000
     65      -1.9837      2.00000
     66      -1.9489      2.00000
     67      -1.2569      2.00000
     68      -1.1220      2.00000
     69      -1.0195      2.00000
     70      -0.9935      2.00000
     71      -0.9197      2.00000
     72      -0.7849      2.00000
     73       2.5940      2.00000
     74       2.6935      2.00000
     75       2.7858      2.00000
     76       2.8326      2.00000
     77       2.8778      2.00000
     78       2.9845      2.00000
     79       4.6589      0.00000
     80       4.7160      0.00000
     81       4.8290      0.00000
     82       4.8520      0.00000
     83       4.9435      0.00000
     84       5.0710      0.00000
     85       5.1224      0.00000
     86       5.1726      0.00000
     87       5.2045      0.00000
     88       5.2819      0.00000
     89       5.3604      0.00000
     90       5.5138      0.00000
     91       6.1127      0.00000
     92       6.2695      0.00000
     93       6.3787      0.00000
     94       6.3835      0.00000
     95       6.4747      0.00000
     96       6.5422      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4705      2.00000
      2     -59.3644      2.00000
      3     -59.2736      2.00000
      4     -59.2535      2.00000
      5     -59.1812      2.00000
      6     -59.0926      2.00000
      7     -28.3330      2.00000
      8     -28.2962      2.00000
      9     -28.2304      2.00000
     10     -28.2291      2.00000
     11     -28.1940      2.00000
     12     -28.1390      2.00000
     13     -28.1264      2.00000
     14     -28.1131      2.00000
     15     -28.1024      2.00000
     16     -28.0795      2.00000
     17     -28.0469      2.00000
     18     -28.0349      2.00000
     19     -28.0124      2.00000
     20     -28.0104      2.00000
     21     -27.9556      2.00000
     22     -27.9428      2.00000
     23     -27.9224      2.00000
     24     -27.8548      2.00000
     25     -11.4260      2.00000
     26     -11.3574      2.00000
     27     -11.3370      2.00000
     28     -11.3037      2.00000
     29     -11.2420      2.00000
     30     -11.2085      2.00000
     31     -11.1641      2.00000
     32     -11.1507      2.00000
     33     -11.1250      2.00000
     34     -11.1170      2.00000
     35     -11.0475      2.00000
     36     -10.9923      2.00000
     37      -4.1506      2.00000
     38      -4.0778      2.00000
     39      -3.9957      2.00000
     40      -3.9043      2.00000
     41      -3.8471      2.00000
     42      -3.7841      2.00000
     43      -3.7707      2.00000
     44      -3.7526      2.00000
     45      -3.6586      2.00000
     46      -3.5623      2.00000
     47      -3.5316      2.00000
     48      -3.4533      2.00000
     49      -3.0013      2.00000
     50      -2.9697      2.00000
     51      -2.8856      2.00000
     52      -2.7965      2.00000
     53      -2.6997      2.00000
     54      -2.6907      2.00000
     55      -2.6633      2.00000
     56      -2.5971      2.00000
     57      -2.4951      2.00000
     58      -2.4259      2.00000
     59      -2.3795      2.00000
     60      -2.2829      2.00000
     61      -2.2201      2.00000
     62      -2.1940      2.00000
     63      -2.1545      2.00000
     64      -2.0998      2.00000
     65      -2.0156      2.00000
     66      -1.9573      2.00000
     67      -1.2840      2.00000
     68      -1.1656      2.00000
     69      -1.0731      2.00000
     70      -1.0311      2.00000
     71      -0.9787      2.00000
     72      -0.8600      2.00000
     73       2.7801      2.00000
     74       2.8852      2.00000
     75       2.9782      2.00000
     76       3.0298      2.00000
     77       3.0710      2.00000
     78       3.1881      2.00000
     79       4.6784      0.00000
     80       4.7335      0.00000
     81       4.8124      0.00000
     82       4.9077      0.00000
     83       5.0687      0.00000
     84       5.0859      0.00000
     85       5.1133      0.00000
     86       5.1501      0.00000
     87       5.2477      0.00000
     88       5.2704      0.00000
     89       5.3748      0.00000
     90       5.4008      0.00000
     91       5.7916      0.00000
     92       5.9993      0.00000
     93       6.0832      0.00000
     94       6.2347      0.00000
     95       6.2960      0.00000
     96       6.3470      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4703      2.00000
      2     -59.3642      2.00000
      3     -59.2735      2.00000
      4     -59.2534      2.00000
      5     -59.1811      2.00000
      6     -59.0924      2.00000
      7     -28.3319      2.00000
      8     -28.2873      2.00000
      9     -28.2428      2.00000
     10     -28.2293      2.00000
     11     -28.1851      2.00000
     12     -28.1401      2.00000
     13     -28.1380      2.00000
     14     -28.1120      2.00000
     15     -28.0935      2.00000
     16     -28.0706      2.00000
     17     -28.0486      2.00000
     18     -28.0458      2.00000
     19     -28.0261      2.00000
     20     -28.0015      2.00000
     21     -27.9565      2.00000
     22     -27.9546      2.00000
     23     -27.9135      2.00000
     24     -27.8685      2.00000
     25     -11.3875      2.00000
     26     -11.3325      2.00000
     27     -11.3120      2.00000
     28     -11.2787      2.00000
     29     -11.2146      2.00000
     30     -11.1843      2.00000
     31     -11.1318      2.00000
     32     -11.1231      2.00000
     33     -11.1062      2.00000
     34     -11.0934      2.00000
     35     -11.0276      2.00000
     36     -10.9712      2.00000
     37      -3.9818      2.00000
     38      -3.9698      2.00000
     39      -3.8793      2.00000
     40      -3.7853      2.00000
     41      -3.7418      2.00000
     42      -3.7229      2.00000
     43      -3.6965      2.00000
     44      -3.6658      2.00000
     45      -3.6244      2.00000
     46      -3.5303      2.00000
     47      -3.5099      2.00000
     48      -3.4641      2.00000
     49      -3.2265      2.00000
     50      -3.2161      2.00000
     51      -3.1292      2.00000
     52      -3.0268      2.00000
     53      -2.9566      2.00000
     54      -2.9098      2.00000
     55      -2.7863      2.00000
     56      -2.6830      2.00000
     57      -2.5926      2.00000
     58      -2.5114      2.00000
     59      -2.3908      2.00000
     60      -2.3685      2.00000
     61      -2.2308      2.00000
     62      -2.2086      2.00000
     63      -2.2065      2.00000
     64      -2.1186      2.00000
     65      -2.0296      2.00000
     66      -1.9644      2.00000
     67      -1.2823      2.00000
     68      -1.1827      2.00000
     69      -1.0927      2.00000
     70      -1.0423      2.00000
     71      -1.0007      2.00000
     72      -0.8909      2.00000
     73       2.9378      2.00000
     74       3.0354      2.00000
     75       3.1277      2.00000
     76       3.1828      2.00000
     77       3.2191      2.00000
     78       3.3336      2.00000
     79       4.6133      0.00000
     80       4.6827      0.00000
     81       4.7673      0.00000
     82       4.8626      0.00000
     83       4.9287      0.00000
     84       5.0244      0.00000
     85       5.0315      0.00000
     86       5.0989      0.00000
     87       5.1373      0.00000
     88       5.1532      0.00000
     89       5.2103      0.00000
     90       5.3058      0.00000
     91       5.8989      0.00000
     92       6.0162      0.00000
     93       6.0439      0.00000
     94       6.1943      0.00000
     95       6.2553      0.00000
     96       6.3705      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
 65.813  69.436  -0.000   0.082   0.000  -0.000   0.109   0.000
 69.436  73.262  -0.000   0.086   0.000  -0.000   0.115   0.000
 -0.000  -0.000  17.005  -0.000  -0.000  22.664  -0.000  -0.000
  0.082   0.086  -0.000  17.005   0.000  -0.000  22.664   0.000
  0.000   0.000  -0.000   0.000  17.005  -0.000   0.000  22.664
 -0.000  -0.000  22.664  -0.000  -0.000  30.214  -0.000  -0.000
  0.109   0.115  -0.000  22.664   0.000  -0.000  30.214   0.000
  0.000   0.000  -0.000   0.000  22.664  -0.000   0.000  30.214
 -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
  6.725  -5.034  -0.000  -3.014   0.000   0.000   0.857   0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.034   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    0.3644: real time    0.3645
    FORLOC:  cpu time    0.0087: real time    0.0087
    FORNL :  cpu time    1.8497: real time    1.8507
    STRESS:  cpu time    5.5548: real time    5.5578
    FORCOR:  cpu time    0.0554: real time    0.0555
    FORHAR:  cpu time    0.0175: real time    0.0176
    MIXING:  cpu time    0.0042: real time    0.0042
    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)   -5.10787

 E6    (eV) :    -2.0056
 E8    (eV) :    -3.1023
 % E8        : 60.74
    FORVDW:  cpu time    0.0538: real time    0.0539

  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  209090.58692209090.58692************    -0.00000     0.00000    -0.00000
  Hartree211741.92682211741.92682************     0.00000    -0.00000     0.00000
  E(xc)    -663.65412  -663.65412  -665.31848    -0.00000     0.00000    -0.00000
  Local  ************************423802.15371    -0.00013     0.00000    -0.00000
  n-local  1360.51228  1369.39500  1381.70990   -25.97779     0.19878    -0.02410
  augment  -408.23034  -408.23018  -408.99302     0.00014    -0.00000     0.00000
  Kinetic  2334.30947  2384.98687  2319.75053   -73.44185    -0.57034    -1.94940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.65109    -4.65109    -4.24430    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.16065    42.16065    45.77455     0.00000     0.00000    -0.00000
  in kB      75.76254    75.76254    82.25670     0.00000     0.00000    -0.00000
  external pressure =       77.93 kB  Pullay stress =        0.00 kB


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

  length of vectors
     3.539272129  3.539272129 82.187316729     0.326253675  0.326253675  0.012167328


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.971E-07 -.470E-07 0.383E+04   0.757E-07 -.422E-07 -.383E+04   0.694E-17 -.678E-17 0.797E+00   0.113E-08 -.651E-09 -.163E-02
   0.136E-06 -.360E-07 0.251E+04   0.794E-07 -.443E-07 -.251E+04   0.278E-16 -.280E-16 -.115E+01   0.121E-08 -.698E-09 -.248E-03
   -.764E-06 0.409E-06 0.232E+04   -.151E-06 0.889E-07 -.233E+04   -.867E-18 0.239E-17 0.109E+01   0.941E-09 -.543E-09 -.802E-03
   -.743E-06 0.433E-06 0.100E+04   -.154E-06 0.904E-07 -.100E+04   0.000E+00 0.137E-16 -.112E+01   0.106E-08 -.613E-09 0.110E-02
   0.910E-06 -.593E-06 0.820E+03   0.818E-07 -.458E-07 -.822E+03   0.163E-17 0.433E-18 0.107E+01   0.927E-09 -.535E-09 -.800E-03
   0.919E-06 -.553E-06 -.500E+03   0.795E-07 -.443E-07 0.503E+03   -.208E-16 0.275E-16 -.114E+01   0.103E-08 -.593E-09 0.100E-02
   0.518E-07 -.105E-06 -.683E+03   0.737E-07 -.411E-07 0.680E+03   0.266E-17 0.379E-18 0.107E+01   0.916E-09 -.529E-09 -.155E-02
   0.112E-06 -.886E-07 -.200E+04   0.792E-07 -.442E-07 0.201E+04   0.208E-16 -.280E-16 -.112E+01   0.100E-08 -.580E-09 0.143E-02
   -.778E-06 0.391E-06 -.219E+04   -.151E-06 0.886E-07 0.218E+04   -.173E-17 0.195E-17 0.107E+01   0.109E-08 -.628E-09 -.167E-02
   -.729E-06 0.422E-06 -.350E+04   -.148E-06 0.872E-07 0.351E+04   0.104E-16 -.140E-16 -.721E+00   0.136E-08 -.782E-09 0.334E-02
   0.941E-06 -.561E-06 -.149E+03   0.765E-07 -.426E-07 0.146E+03   0.104E-16 0.152E-18 0.752E+00   0.156E-08 -.903E-09 -.768E-03
   0.971E-06 -.545E-06 -.146E+04   0.757E-07 -.422E-07 0.147E+04   0.000E+00 -.159E-18 -.786E+00   0.157E-08 -.908E-09 0.398E-03
   -.285E-05 0.161E-05 0.544E+04   -.152E-06 0.849E-07 -.544E+04   -.694E-17 0.368E-21 0.182E-02   -.414E-08 0.239E-08 0.345E-02
   0.285E-05 -.167E-05 0.285E+04   0.297E-06 -.175E-06 -.285E+04   0.694E-17 0.139E-16 -.312E-01   -.420E-08 0.242E-08 -.224E-03
   -.532E-07 0.138E-07 0.274E+03   -.153E-06 0.852E-07 -.274E+03   0.208E-16 -.139E-16 -.256E-01   -.430E-08 0.248E-08 -.523E-04
   -.285E-05 0.164E-05 -.230E+04   -.153E-06 0.855E-07 0.230E+04   0.000E+00 0.139E-16 -.282E-01   -.457E-08 0.264E-08 0.329E-04
   0.290E-05 -.165E-05 -.488E+04   0.297E-06 -.174E-06 0.488E+04   -.694E-17 0.693E-17 -.329E-01   -.371E-08 0.214E-08 -.327E-02
   -.176E-07 0.165E-07 -.138E+04   -.152E-06 0.849E-07 0.138E+04   -.139E-16 0.694E-17 0.901E-02   -.523E-08 0.302E-08 -.162E-02
 -----------------------------------------------------------------------------------------------
   0.110E-05 -.916E-06 0.310E+00   0.730E-13 -.272E-12 -.273E-11   0.572E-16 -.272E-17 -.313E+00   -.124E-07 0.714E-08 -.186E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845         0.000000     -0.000000     -1.945281
      0.00000      0.00000      8.78745         0.000000      0.000000      1.751622
      1.76964      1.02170     12.02179         0.000000     -0.000000     -1.721351
      1.76964      1.02170     15.67418        -0.000000      0.000000      1.750396
     -0.00000      2.04340     18.93305         0.000000     -0.000000     -1.742938
     -0.00000      2.04340     22.58707        -0.000000      0.000000      1.736539
      0.00000      0.00000     25.85003        -0.000000     -0.000000     -1.744851
      0.00000      0.00000     29.50328         0.000000      0.000000      1.746577
      1.76964      1.02170     32.76406         0.000000     -0.000000     -1.767869
      1.76964      1.02170     36.41728        -0.000000      0.000000      2.018308
     -0.00000      2.04340     55.66285        -0.000000     -0.000000     -2.025264
     -0.00000      2.04340     59.32253        -0.000000      0.000000      1.975810
      1.76964      1.02170      6.96105        -0.000000     -0.000000     -0.042526
     -0.00000      2.04340     13.84784         0.000000      0.000000      0.001064
      0.00000      0.00000     20.76013         0.000000     -0.000000     -0.001045
      1.76964      1.02170     27.67690        -0.000000     -0.000000     -0.009037
     -0.00000      2.04340     34.59107        -0.000000     -0.000000     -0.042038
      0.00000      0.00000     57.49002         0.000000      0.000000      0.061883
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.004366


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.54552845 eV

  energy  without entropy=     -107.54552844  energy(sigma->0) =     -107.54552845
 


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


    POTLOK:  cpu time    0.2232: real time    0.2233


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


     LOOP+:  cpu time  746.3325: real time  747.8336
    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):      756.645
                            User time (sec):      727.088
                          System time (sec):       29.557
                         Elapsed time (sec):      758.555
  
                   Maximum memory used (kb):      236976.
                   Average memory used (kb):           0.
  
                          Minor page faults:        78172
                          Major page faults:            0
                 Voluntary context switches:         1076
