 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  01:17:26
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE I 08Apr2002                   
 POTCAR:    PAW_PBE Hf_sv 10Jan2008 GW suitable   
 POTCAR:    PAW_PBE I 08Apr2002                   
   SHA256 =  e40f3f59b681c1fc3e3091736183c4589116986673d2b852a5012aec72758799 I/
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =I : s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   315.8678 eV,   23.2156 Ry                                         
                                                                                
   TITEL  = PAW_PBE I 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =  126.904; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.810; RWIGS  =    1.487    wigner-seitz radius (au A)           
   ENMAX  =  175.647; ENMIN  =  131.735 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  370.139                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.392    radius for radial grids                                 
   RDEPT  =    2.170    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   13 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -32976.3739   2.0000                                         
     2  0  0.50     -5094.5933   2.0000                                         
     2  1  1.50     -4572.0131   6.0000                                         
     3  0  0.50     -1028.2813   2.0000                                         
     3  1  1.50      -859.0250   6.0000                                         
     3  2  2.50      -605.7620  10.0000                                         
     4  0  0.50      -180.5540   2.0000                                         
     4  1  1.50      -127.5306   6.0000                                         
     4  2  2.50       -50.2720  10.0000                                         
     5  0  0.50       -17.4058   2.0000                                         
     5  1  0.50        -7.0851   5.0000                                         
     5  2  1.50        -7.0750   0.0000                                         
     4  3  2.50        -7.0750   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.4058016     23  2.300                                             
     0    -18.7663842     23  2.300                                             
     1     -7.0850686     23  2.300                                             
     1     -4.2150896     23  2.300                                             
     2     -7.0750295     23  2.300                                             
     3     -1.3605826     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Hf_sv 10Jan2008 GW suitable   
   SHA256 =  fac7b5f20d3e3c65e7755393bc3858e702731485d666684762e437bb9244f854 Hf
   COPYR  = (c) Copyright 10Jan2008 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Hf: 5s5p6s5d                                                         
   LEXCH  = PE                                                                  
   EATOM  =  1349.7602 eV,   99.2046 Ry                                         
                                                                                
   TITEL  = PAW_PBE Hf_sv 10Jan2008 GW suitable                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =  178.490; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.400    outmost cutoff radius                                   
   RWIGS  =    3.050; RWIGS  =    1.614    wigner-seitz radius (au A)           
   ENMAX  =  237.444; ENMIN  =  178.083 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  492.000                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.460    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.514    radius for radial grids                                 
   RDEPT  =    1.934    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   15 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -65258.6171   2.0000                                         
     2  0  0.50    -11157.0921   2.0000                                         
     2  1  1.50     -9794.3177   6.0000                                         
     3  0  0.50     -2540.5181   2.0000                                         
     3  1  1.50     -2133.5894   6.0000                                         
     3  2  2.50     -1652.6491  10.0000                                         
     4  0  0.50      -510.0617   2.0000                                         
     4  1  1.50      -376.6025   6.0000                                         
     4  2  2.50      -204.3001  10.0000                                         
     4  3  3.50       -14.5746  14.0000                                         
     5  0  0.50       -64.6604   2.0000                                         
     6  0  0.50        -4.7171   0.0000                                         
     5  1  1.50       -33.4232   6.0000                                         
     5  2  2.50        -1.5843   4.0000                                         
     5  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -64.6604388     23  2.100                                             
     0     27.2116520     23  2.100                                             
     1    -33.4231980     23  2.100                                             
     1     27.2116520     23  2.100                                             
     2     -1.5842871     23  2.400                                             
     2     13.6058260     23  2.400                                             
     3     13.6058260     23  2.400                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry 
 Optimized for a Real-space Cutoff    1.46 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.239   194.483    0.63E-04    0.78E-04    0.84E-07
   0      9    10.239   190.334    0.62E-04    0.76E-04    0.81E-07
   1      8    10.239   116.687    0.13E-03    0.88E-04    0.84E-07
   1      8    10.239    88.696    0.12E-03    0.87E-04    0.83E-07
   2      8    10.239     4.877    0.12E-04    0.56E-04    0.52E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 15.68
 optimisation between [QCUT,QGAM] = [ 10.20, 20.39] = [ 29.11,116.42] Ry 
 Optimized for a Real-space Cutoff    1.55 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.195     5.470    0.12E-04    0.19E-05    0.78E-08
   0      9    10.195     5.281    0.47E-04    0.29E-04    0.60E-07
   1      9    10.195     3.359    0.37E-04    0.30E-04    0.58E-07
   1      9    10.195     5.307    0.22E-03    0.98E-04    0.21E-06
   2      9    10.195     9.057    0.12E-03    0.41E-04    0.13E-06
   2      9    10.195     6.147    0.11E-03    0.44E-04    0.12E-06
  PAW_PBE I 08Apr2002                   :
 energy of atom  1       EATOM= -315.8678
 kinetic energy error for atom=    0.0013 (will be added to EATOM!!)
  PAW_PBE Hf_sv 10Jan2008 GW suitable   :
 energy of atom  2       EATOM=-1349.7602
 kinetic energy error for atom=    0.0157 (will be added to EATOM!!)
 
 
 POSCAR: HfI2_from_ZrBr2_ClE_scf_d15             
  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  0.665-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.710-  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  0.687-  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_d15             

 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  0.66510080
   0.33333333  0.66666667  0.70962929
   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  0.68733257
 
 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 54.66285025
  -0.00000000  2.04339972 58.32252757
   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 56.49001938
 


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


 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   :       9912.70 KBytes
  max/ min on nodes  :       2522.16       2430.27


 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   112997. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4668. 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    0.0026: real time    0.0026


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


    POTLOK:  cpu time    0.1091: real time    0.1093
    SETDIJ:  cpu time    0.3399: real time    0.3441
     EDDAV:  cpu time   27.5980: real time   27.6548
       DOS:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   28.0495: real time   28.1107

 eigenvalue-minimisations  :  8592
 total energy-change (2. order) : 0.1214119E+04  (-0.6631140E+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  =    205589.65278125
  -Hartree energ DENC   =   -216084.62887775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933957
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.01121504
  eigenvalues    EBANDS =      -886.41443468
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1214.11891544 eV

  energy without entropy =     1214.13013047  energy(sigma->0) =     1214.12452295


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




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


     EDDAV:  cpu time   27.9591: real time   28.0179
       DOS:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   27.9608: real time   28.0196

 eigenvalue-minimisations  :  9032
 total energy-change (2. order) :-0.1212339E+04  (-0.1182214E+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  =    205589.65278125
  -Hartree energ DENC   =   -216084.62887775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933957
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00199514
  eigenvalues    EBANDS =     -2098.76299361
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.77957640 eV

  energy without entropy =        1.78157154  energy(sigma->0) =        1.78057397


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




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


     EDDAV:  cpu time   26.3899: real time   26.4449
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   26.3907: real time   26.4457

 eigenvalue-minimisations  :  8392
 total energy-change (2. order) :-0.1048969E+03  (-0.1040319E+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  =    205589.65278125
  -Hartree energ DENC   =   -216084.62887775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933957
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.66188576
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.11732061 eV

  energy without entropy =     -103.11732061  energy(sigma->0) =     -103.11732061


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




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


     EDDAV:  cpu time   29.0298: real time   29.0918
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   29.0304: real time   29.0925

 eigenvalue-minimisations  :  9504
 total energy-change (2. order) :-0.4241728E+01  (-0.4221483E+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  =    205589.65278125
  -Hartree energ DENC   =   -216084.62887775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933957
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.90361413
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.35904898 eV

  energy without entropy =     -107.35904898  energy(sigma->0) =     -107.35904898


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




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


     EDDAV:  cpu time   29.5521: real time   29.6138
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5842: real time    0.5852
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   30.1401: real time   30.2028

 eigenvalue-minimisations  : 10000
 total energy-change (2. order) :-0.1298759E+00  (-0.1296715E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.8334197 magnetization 

 Broyden mixing:
  rms(total) = 0.23317E+01    rms(broyden)= 0.23316E+01
  rms(prec ) = 0.23357E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216084.62887775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933957
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.03348998
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48892483 eV

  energy without entropy =     -107.48892483  energy(sigma->0) =     -107.48892483


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




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


    POTLOK:  cpu time    0.0809: real time    0.0811
    SETDIJ:  cpu time    0.2143: real time    0.2146
     EDDAV:  cpu time   25.7611: real time   25.8136
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.6327: real time    0.6339
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   26.6918: real time   26.7459

 eigenvalue-minimisations  :  8368
 total energy-change (2. order) : 0.1859061E+01  (-0.1140843E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.7747145 magnetization 

 Broyden mixing:
  rms(total) = 0.18671E+01    rms(broyden)= 0.18671E+01
  rms(prec ) = 0.18703E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4055
  4.4055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216120.29945021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33125845
  PAW double counting   =      9722.91541865    -9266.83132058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2169.10805116
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62986393 eV

  energy without entropy =     -105.62986393  energy(sigma->0) =     -105.62986393


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




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


    POTLOK:  cpu time    0.0789: real time    0.0791
    SETDIJ:  cpu time    0.2155: real time    0.2157
     EDDAV:  cpu time   25.5151: real time   25.5655
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.6851: real time    0.6863
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   26.4981: real time   26.5501

 eigenvalue-minimisations  :  8056
 total energy-change (2. order) : 0.2918531E+01  (-0.1167041E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4605283 magnetization 

 Broyden mixing:
  rms(total) = 0.72099E+00    rms(broyden)= 0.72099E+00
  rms(prec ) = 0.72255E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9662
  1.3626  6.5697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216204.84742626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.07357570
  PAW double counting   =     10746.00141814   -10293.83188995
  entropy T*S    EENTRO =        -0.00000011
  eigenvalues    EBANDS =     -2076.46929115
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.71133272 eV

  energy without entropy =     -102.71133260  energy(sigma->0) =     -102.71133266


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




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


    POTLOK:  cpu time    0.0674: real time    0.0675
    SETDIJ:  cpu time    0.2120: real time    0.2123
     EDDAV:  cpu time   26.7454: real time   26.8014
       DOS:  cpu time    0.0016: real time    0.0015
    CHARGE:  cpu time    0.7360: real time    0.7375
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   27.7656: real time   27.8235

 eigenvalue-minimisations  :  8768
 total energy-change (2. order) : 0.3297964E-01  (-0.3334347E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2162328 magnetization 

 Broyden mixing:
  rms(total) = 0.48937E+00    rms(broyden)= 0.48937E+00
  rms(prec ) = 0.49070E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5254
  8.1379  1.2191  1.2191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216188.26040586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.48863081
  PAW double counting   =     11411.23057559   -10960.90435079
  entropy T*S    EENTRO =        -0.00001188
  eigenvalues    EBANDS =     -2090.59507185
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67835307 eV

  energy without entropy =     -102.67834120  energy(sigma->0) =     -102.67834713


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




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


    POTLOK:  cpu time    0.0770: real time    0.0771
    SETDIJ:  cpu time    0.2106: real time    0.2109
     EDDAV:  cpu time   29.2260: real time   29.2830
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.7300: real time    0.7313
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   30.2481: real time   30.3068

 eigenvalue-minimisations  :  9768
 total energy-change (2. order) :-0.1503778E+00  (-0.4695842E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0876764 magnetization 

 Broyden mixing:
  rms(total) = 0.36104E+00    rms(broyden)= 0.36104E+00
  rms(prec ) = 0.36287E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4546
  9.1261  1.0501  1.8211  1.8211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216180.98018412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32760348
  PAW double counting   =     11853.11942371   -11403.47080433
  entropy T*S    EENTRO =        -0.00001189
  eigenvalues    EBANDS =     -2097.18703867
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.82873089 eV

  energy without entropy =     -102.82871900  energy(sigma->0) =     -102.82872495


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




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


    POTLOK:  cpu time    0.0698: real time    0.0699
    SETDIJ:  cpu time    0.2087: real time    0.2090
     EDDAV:  cpu time   25.5612: real time   25.6144
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7010: real time    0.7023
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   26.5444: real time   26.5993

 eigenvalue-minimisations  :  8248
 total energy-change (2. order) : 0.1702000E+00  (-0.1409948E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1234518 magnetization 

 Broyden mixing:
  rms(total) = 0.24642E+00    rms(broyden)= 0.24642E+00
  rms(prec ) = 0.24787E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6925
  9.8725  4.6034  2.0043  0.9910  0.9910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216169.67363771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56425939
  PAW double counting   =     12189.88149502   -11739.76221913
  entropy T*S    EENTRO =        -0.00000075
  eigenvalues    EBANDS =     -2109.03070864
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.65853090 eV

  energy without entropy =     -102.65853015  energy(sigma->0) =     -102.65853052


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




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


    POTLOK:  cpu time    0.0731: real time    0.0732
    SETDIJ:  cpu time    0.2143: real time    0.2171
     EDDAV:  cpu time   25.3709: real time   25.4235
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.6950: real time    0.6962
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   26.3588: real time   26.4156

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) : 0.2256946E+00  (-0.8972915E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3263657 magnetization 

 Broyden mixing:
  rms(total) = 0.15111E+00    rms(broyden)= 0.15111E+00
  rms(prec ) = 0.15116E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1096
  9.8795  4.5944  2.0466  0.9840  0.9840  0.1690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216161.90383935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19928033
  PAW double counting   =     12482.42986293   -12030.78564950
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.73477165
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43283632 eV

  energy without entropy =     -102.43283631  energy(sigma->0) =     -102.43283631


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




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


    POTLOK:  cpu time    0.0907: real time    0.0909
    SETDIJ:  cpu time    0.2184: real time    0.2187
     EDDAV:  cpu time   27.1269: real time   27.1973
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6678: real time    0.6691
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   28.1082: real time   28.1805

 eigenvalue-minimisations  :  8904
 total energy-change (2. order) :-0.9285749E-02  (-0.9055005E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3380997 magnetization 

 Broyden mixing:
  rms(total) = 0.49929E-01    rms(broyden)= 0.49929E-01
  rms(prec ) = 0.50152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6850
  9.3841  4.7015  1.9742  0.9627  0.9627  0.4050  0.4050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216162.67618186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20660810
  PAW double counting   =     12486.84277693   -12035.18932457
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.98828158
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44212207 eV

  energy without entropy =     -102.44212206  energy(sigma->0) =     -102.44212206


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




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


    POTLOK:  cpu time    0.0911: real time    0.0913
    SETDIJ:  cpu time    0.2159: real time    0.2162
     EDDAV:  cpu time   26.1830: real time   26.2388
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6217: real time    0.6227
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   27.1162: real time   27.1735

 eigenvalue-minimisations  :  8496
 total energy-change (2. order) : 0.3582735E-02  (-0.7330705E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3370060 magnetization 

 Broyden mixing:
  rms(total) = 0.70048E-01    rms(broyden)= 0.70048E-01
  rms(prec ) = 0.70089E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6015
  9.4208  4.5067  2.1576  1.3004  1.3004  0.9320  0.9320  0.2625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216159.71938444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19247982
  PAW double counting   =     12422.29501356   -11970.62754043
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.94138877
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43853933 eV

  energy without entropy =     -102.43853933  energy(sigma->0) =     -102.43853933


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




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


    POTLOK:  cpu time    0.0810: real time    0.0811
    SETDIJ:  cpu time    0.2163: real time    0.2166
     EDDAV:  cpu time   26.4609: real time   26.5177
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6375: real time    0.6386
    MIXING:  cpu time    0.0039: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   27.4007: real time   27.4590

 eigenvalue-minimisations  :  8640
 total energy-change (2. order) :-0.7590473E-04  (-0.1765663E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3268256 magnetization 

 Broyden mixing:
  rms(total) = 0.50889E-01    rms(broyden)= 0.50889E-01
  rms(prec ) = 0.50935E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9383
 10.0048  5.8661  4.1706  1.6035  1.6035  1.1027  0.9743  0.8516  0.2679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.42425715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18757063
  PAW double counting   =     12420.47258926   -11968.84519988
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.19159901
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43861524 eV

  energy without entropy =     -102.43861523  energy(sigma->0) =     -102.43861523


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




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


    POTLOK:  cpu time    0.0958: real time    0.0959
    SETDIJ:  cpu time    0.2171: real time    0.2174
     EDDAV:  cpu time   25.4182: real time   25.4711
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6722: real time    0.6733
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   26.4093: real time   26.4637

 eigenvalue-minimisations  :  8192
 total energy-change (2. order) : 0.7860313E-03  (-0.6631929E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3267061 magnetization 

 Broyden mixing:
  rms(total) = 0.46586E-01    rms(broyden)= 0.46586E-01
  rms(prec ) = 0.46595E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0047
  9.9262  7.7874  4.7119  1.8722  1.3392  1.3392  1.0320  0.8857  0.8857  0.2675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.42705355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25399248
  PAW double counting   =     12447.67979228   -11995.97206098
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.33478036
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43782921 eV

  energy without entropy =     -102.43782920  energy(sigma->0) =     -102.43782920


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




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


    POTLOK:  cpu time    0.0984: real time    0.0986
    SETDIJ:  cpu time    0.2155: real time    0.2158
     EDDAV:  cpu time   27.0799: real time   27.1367
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.6709: real time    0.6722
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   28.0706: real time   28.1292

 eigenvalue-minimisations  :  8952
 total energy-change (2. order) :-0.1886051E-03  (-0.1598657E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3157105 magnetization 

 Broyden mixing:
  rms(total) = 0.44799E-01    rms(broyden)= 0.44799E-01
  rms(prec ) = 0.44816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7955
 10.0014  7.8539  4.8080  1.8585  1.3420  1.3420  1.1119  0.8947  0.8947  0.2676
  0.3758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.80320160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24967770
  PAW double counting   =     12431.81876672   -11980.14444624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.92109531
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43801781 eV

  energy without entropy =     -102.43801781  energy(sigma->0) =     -102.43801781


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




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


    POTLOK:  cpu time    0.0885: real time    0.0899
    SETDIJ:  cpu time    0.2172: real time    0.2175
     EDDAV:  cpu time   26.7507: real time   26.8041
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.7393: real time    0.7408
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   27.8016: real time   27.8581

 eigenvalue-minimisations  :  8784
 total energy-change (2. order) :-0.1155239E-04  (-0.1368335E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3140255 magnetization 

 Broyden mixing:
  rms(total) = 0.44748E-01    rms(broyden)= 0.44748E-01
  rms(prec ) = 0.44765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6299
  9.9160  7.8908  4.7983  1.8955  1.3666  1.3666  1.0868  0.8932  0.8932  0.2675
  0.5922  0.5922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.88315480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24704592
  PAW double counting   =     12432.71828942   -11981.05323689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.82925392
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43802936 eV

  energy without entropy =     -102.43802936  energy(sigma->0) =     -102.43802936


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




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


    POTLOK:  cpu time    0.0833: real time    0.0835
    SETDIJ:  cpu time    0.2146: real time    0.2148
     EDDAV:  cpu time   24.1996: real time   24.2504
       DOS:  cpu time    0.0009: real time    0.0008
    CHARGE:  cpu time    0.7253: real time    0.7267
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   25.2284: real time   25.2810

 eigenvalue-minimisations  :  7776
 total energy-change (2. order) : 0.1444016E-04  (-0.1855243E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3144582 magnetization 

 Broyden mixing:
  rms(total) = 0.46020E-01    rms(broyden)= 0.46020E-01
  rms(prec ) = 0.46037E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8621
  9.6300  9.2150  5.0715  2.9969  2.1565  2.1565  1.1196  1.1196  1.0595  0.8871
  0.8871  0.2675  0.6403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.68905386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24646086
  PAW double counting   =     12432.97110889   -11981.30546849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.02334324
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43801492 eV

  energy without entropy =     -102.43801492  energy(sigma->0) =     -102.43801492


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




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


    POTLOK:  cpu time    0.0923: real time    0.0925
    SETDIJ:  cpu time    0.2192: real time    0.2195
     EDDAV:  cpu time   25.1812: real time   25.2317
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7200: real time    0.7212
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   26.2190: real time   26.2711

 eigenvalue-minimisations  :  8224
 total energy-change (2. order) : 0.1734051E-03  (-0.2004710E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3169981 magnetization 

 Broyden mixing:
  rms(total) = 0.38632E-01    rms(broyden)= 0.38632E-01
  rms(prec ) = 0.38641E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8281
 10.0794  9.0426  5.2180  3.9727  2.3354  1.9543  1.1926  1.1926  0.2675  1.0895
  0.9077  0.9077  0.7170  0.7170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.36200260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24619293
  PAW double counting   =     12444.50257890   -11992.84294306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.34394861
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43784152 eV

  energy without entropy =     -102.43784151  energy(sigma->0) =     -102.43784152


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




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


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.2259: real time    0.2262
     EDDAV:  cpu time   26.8266: real time   26.8809
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6976: real time    0.6991
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   27.8531: real time   27.9094

 eigenvalue-minimisations  :  8872
 total energy-change (2. order) : 0.5534054E-04  (-0.1308329E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3201705 magnetization 

 Broyden mixing:
  rms(total) = 0.35482E-01    rms(broyden)= 0.35482E-01
  rms(prec ) = 0.35488E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6775
 10.2583  8.7471  5.4028  4.1942  2.0503  2.0503  1.1770  1.1770  1.0851  0.9112
  0.9112  0.2675  0.7135  0.7135  0.5042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.30222108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24898079
  PAW double counting   =     12451.19854509   -11999.53417497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.41119693
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43778618 eV

  energy without entropy =     -102.43778617  energy(sigma->0) =     -102.43778617


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




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


    POTLOK:  cpu time    0.0981: real time    0.1009
    SETDIJ:  cpu time    0.2165: real time    0.2167
     EDDAV:  cpu time   25.3645: real time   25.4153
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    0.6868: real time    0.6881
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   26.3729: real time   26.4281

 eigenvalue-minimisations  :  8272
 total energy-change (2. order) : 0.8219249E-05  (-0.5593151E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3205330 magnetization 

 Broyden mixing:
  rms(total) = 0.34440E-01    rms(broyden)= 0.34440E-01
  rms(prec ) = 0.34445E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5616
 10.2088  8.5306  5.6801  4.3306  1.9626  1.9626  1.1131  1.1131  1.1335  0.2675
  0.9119  0.9119  0.7623  0.7623  0.6677  0.6677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.31495443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24918482
  PAW double counting   =     12453.03606571   -12001.37134711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.39900787
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43777796 eV

  energy without entropy =     -102.43777795  energy(sigma->0) =     -102.43777796


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




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


    POTLOK:  cpu time    0.0955: real time    0.0957
    SETDIJ:  cpu time    0.2172: real time    0.2174
     EDDAV:  cpu time   19.1902: real time   19.2284
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7230: real time    0.7243
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   20.2327: real time   20.2726

 eigenvalue-minimisations  :  5680
 total energy-change (2. order) : 0.4734700E-05  (-0.1503592E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3207795 magnetization 

 Broyden mixing:
  rms(total) = 0.34033E-01    rms(broyden)= 0.34033E-01
  rms(prec ) = 0.34038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6738
 10.3265  8.2503  6.2309  4.5197  2.7521  2.7521  1.5531  1.3803  1.3803  0.2675
  1.0862  1.0862  0.8677  0.8677  0.7515  0.7515  0.6308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.30029293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24870839
  PAW double counting   =     12453.86584528   -12002.20134307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.41297181
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43777322 eV

  energy without entropy =     -102.43777322  energy(sigma->0) =     -102.43777322


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




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


    POTLOK:  cpu time    0.0857: real time    0.0858
    SETDIJ:  cpu time    0.2150: real time    0.2153
     EDDAV:  cpu time   23.6319: real time   23.6792
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5838: real time    0.5846
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   24.5243: real time   24.5729

 eigenvalue-minimisations  :  7592
 total energy-change (2. order) : 0.1944718E-04  (-0.6492136E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3212778 magnetization 

 Broyden mixing:
  rms(total) = 0.31094E-01    rms(broyden)= 0.31094E-01
  rms(prec ) = 0.31098E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6925
 10.3429  8.8653  5.9872  4.7890  3.4774  3.4774  1.6199  1.6199  1.1695  1.1695
  0.2675  0.9556  0.9272  0.9272  0.7933  0.7933  0.6415  0.6415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.41984038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24875451
  PAW double counting   =     12457.40935427   -12005.74396322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.29433987
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43775378 eV

  energy without entropy =     -102.43775377  energy(sigma->0) =     -102.43775377


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




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


    POTLOK:  cpu time    0.0911: real time    0.0913
    SETDIJ:  cpu time    0.2153: real time    0.2156
     EDDAV:  cpu time   24.4044: real time   24.4538
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7176: real time    0.7190
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   25.4356: real time   25.4868

 eigenvalue-minimisations  :  7800
 total energy-change (2. order) : 0.7778955E-05  (-0.6006809E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3216035 magnetization 

 Broyden mixing:
  rms(total) = 0.29330E-01    rms(broyden)= 0.29330E-01
  rms(prec ) = 0.29334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6103
 10.4070  8.9733  6.0955  4.3816  3.5280  3.5280  1.6922  1.6922  0.2675  1.1634
  1.1634  1.0372  1.0372  0.9316  0.8434  0.8434  0.7068  0.7068  0.5964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.47486613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24880256
  PAW double counting   =     12459.19939632   -12007.53352839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.23983127
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43774600 eV

  energy without entropy =     -102.43774599  energy(sigma->0) =     -102.43774600


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




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


    POTLOK:  cpu time    0.0942: real time    0.0944
    SETDIJ:  cpu time    0.2209: real time    0.2212
     EDDAV:  cpu time   16.9746: real time   17.0082
       DOS:  cpu time    0.0011: real time    0.0010
    CHARGE:  cpu time    0.6481: real time    0.6491
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time   17.9455: real time   17.9806

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.3494992E-05  (-0.1185472E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3216614 magnetization 

 Broyden mixing:
  rms(total) = 0.28452E-01    rms(broyden)= 0.28452E-01
  rms(prec ) = 0.28455E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5347
 10.3603  9.0134  5.9145  4.0383  4.0383  2.9963  1.8324  1.8324  1.3923  1.3923
  1.0812  1.0812  0.2675  0.9455  0.8733  0.8733  0.7407  0.7407  0.6399  0.6399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.48861773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24891309
  PAW double counting   =     12459.90801333   -12008.24233349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.22599863
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43774250 eV

  energy without entropy =     -102.43774250  energy(sigma->0) =     -102.43774250


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




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


    POTLOK:  cpu time    0.0950: real time    0.0976
    SETDIJ:  cpu time    0.2144: real time    0.2170
     EDDAV:  cpu time   17.5881: real time   17.6211
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6647: real time    0.6659
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   18.5691: real time   18.6085

 eigenvalue-minimisations  :  5432
 total energy-change (2. order) : 0.3911618E-05  (-0.9112573E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3218158 magnetization 

 Broyden mixing:
  rms(total) = 0.27541E-01    rms(broyden)= 0.27541E-01
  rms(prec ) = 0.27544E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5478
 10.4648  8.9559  6.1764  4.4162  4.4162  2.2851  2.2851  2.4421  1.5282  1.5282
  0.2675  1.0904  1.0904  0.9631  0.9631  0.9433  0.8220  0.8220  0.7069  0.7069
  0.6294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.50795333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24925297
  PAW double counting   =     12460.73872651   -12009.07261206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.20743361
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43773859 eV

  energy without entropy =     -102.43773859  energy(sigma->0) =     -102.43773859


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




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


    POTLOK:  cpu time    0.0832: real time    0.0850
    SETDIJ:  cpu time    0.2135: real time    0.2139
     EDDAV:  cpu time    9.0335: real time    9.0447
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3655: real time    0.3656
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    9.6996: real time    9.7131

 eigenvalue-minimisations  :  6632
 total energy-change (2. order) : 0.8120302E-05  (-0.2364176E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3220450 magnetization 

 Broyden mixing:
  rms(total) = 0.24644E-01    rms(broyden)= 0.24644E-01
  rms(prec ) = 0.24646E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6291
 10.5431  8.9250  5.5018  5.4186  5.4186  3.0547  3.0547  2.2133  1.7321  1.7321
  0.2675  1.1674  1.1674  1.0520  1.0520  0.9665  0.8651  0.8651  0.7756  0.7756
  0.6455  0.6455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.55787482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24956077
  PAW double counting   =     12463.64617729   -12011.98001127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.15786336
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43773047 eV

  energy without entropy =     -102.43773047  energy(sigma->0) =     -102.43773047


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




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


    POTLOK:  cpu time    0.0482: real time    0.0483
    SETDIJ:  cpu time    0.1667: real time    0.1667
     EDDAV:  cpu time    6.7894: real time    6.7936
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3656: real time    0.3658
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    7.3739: real time    7.3784

 eigenvalue-minimisations  :  7160
 total energy-change (2. order) : 0.9978328E-05  (-0.4644945E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3224275 magnetization 

 Broyden mixing:
  rms(total) = 0.20670E-01    rms(broyden)= 0.20670E-01
  rms(prec ) = 0.20672E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5726
 10.6268  8.9774  5.7665  5.7665  5.3774  3.0582  3.0582  2.2918  1.7907  1.7907
  1.1693  1.1693  0.2675  1.0506  1.0506  0.9523  0.8765  0.8765  0.7726  0.7726
  0.6445  0.6445  0.4198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.63269132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25045187
  PAW double counting   =     12467.23913330   -12015.57181568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.08507959
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43772049 eV

  energy without entropy =     -102.43772049  energy(sigma->0) =     -102.43772049


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




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


    POTLOK:  cpu time    0.0484: real time    0.0484
    SETDIJ:  cpu time    0.1665: real time    0.1666
     EDDAV:  cpu time    6.6816: real time    6.6859
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3781: real time    0.3783
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    7.2789: real time    7.2833

 eigenvalue-minimisations  :  7008
 total energy-change (2. order) : 0.6802205E-05  (-0.3208248E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3227852 magnetization 

 Broyden mixing:
  rms(total) = 0.17300E-01    rms(broyden)= 0.17300E-01
  rms(prec ) = 0.17302E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4838
 10.6301  8.9828  5.7931  5.7931  5.3724  3.0457  3.0457  2.3062  1.8121  1.8121
  1.1709  1.1709  0.2675  1.0496  1.0496  0.9531  0.8760  0.8760  0.7723  0.7723
  0.6445  0.6445  0.3855  0.3855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.68964760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25103287
  PAW double counting   =     12470.40800254   -12018.73979959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.02958282
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43771369 eV

  energy without entropy =     -102.43771369  energy(sigma->0) =     -102.43771369


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




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


    POTLOK:  cpu time    0.0482: real time    0.0482
    SETDIJ:  cpu time    0.1667: real time    0.1667
     EDDAV:  cpu time    5.3262: real time    5.3295
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3656: real time    0.3657
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    5.9109: real time    5.9145

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3032348E-05  (-0.7700344E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3228971 magnetization 

 Broyden mixing:
  rms(total) = 0.15457E-01    rms(broyden)= 0.15457E-01
  rms(prec ) = 0.15458E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7291
 10.6329  8.7963  7.2203  7.2203  5.4235  3.9737  3.6292  3.6292  1.9449  1.9449
  1.4112  1.4112  0.2675  1.1400  1.1400  1.0593  1.0593  0.9557  0.8752  0.8752
  0.7896  0.7896  0.7397  0.6492  0.6492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.72267135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25112078
  PAW double counting   =     12471.93241188   -12020.26390597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.99694691
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43771066 eV

  energy without entropy =     -102.43771065  energy(sigma->0) =     -102.43771066


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




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


    POTLOK:  cpu time    0.0482: real time    0.0483
    SETDIJ:  cpu time    0.1667: real time    0.1667
     EDDAV:  cpu time    7.0486: real time    7.0530
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3655: real time    0.3657
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    7.6335: real time    7.6381

 eigenvalue-minimisations  :  7544
 total energy-change (2. order) : 0.5898826E-05  (-0.5843623E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3233905 magnetization 

 Broyden mixing:
  rms(total) = 0.10962E-01    rms(broyden)= 0.10962E-01
  rms(prec ) = 0.10963E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8650
 10.8401  9.6821  9.6821  8.8517  5.6772  4.5385  3.3004  3.3004  2.0591  2.0591
  1.4534  1.4534  0.2675  1.1577  1.1577  1.0540  1.0540  0.9478  0.8836  0.8836
  0.7873  0.7873  0.7333  0.6505  0.6505  0.5772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.77289569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25150802
  PAW double counting   =     12475.78718134   -12024.11707775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.94870160
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43770476 eV

  energy without entropy =     -102.43770475  energy(sigma->0) =     -102.43770476


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




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


    POTLOK:  cpu time    0.0484: real time    0.0485
    SETDIJ:  cpu time    0.1665: real time    0.1666
     EDDAV:  cpu time    5.6442: real time    5.6478
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3654: real time    0.3655
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    6.2290: real time    6.2328

 eigenvalue-minimisations  :  5512
 total energy-change (2. order) : 0.1946102E-05  (-0.1198829E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3235253 magnetization 

 Broyden mixing:
  rms(total) = 0.72468E-02    rms(broyden)= 0.72468E-02
  rms(prec ) = 0.72474E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9860
 11.9460 11.5227 11.5227  8.5566  6.1348  4.5903  3.0313  3.0313  2.2323  2.2323
  1.6071  1.3496  0.2675  1.1528  1.1528  1.0867  1.0867  0.9063  0.9063  0.9159
  0.9159  0.7980  0.7980  0.7915  0.7915  0.6475  0.6475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.78019789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25146923
  PAW double counting   =     12479.10930271   -12027.43895764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.94160014
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43770281 eV

  energy without entropy =     -102.43770281  energy(sigma->0) =     -102.43770281


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




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


    POTLOK:  cpu time    0.0481: real time    0.0481
    SETDIJ:  cpu time    0.1666: real time    0.1666
     EDDAV:  cpu time    6.1611: real time    6.1650
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3780: real time    0.3782
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    6.7585: real time    6.7625

 eigenvalue-minimisations  :  6232
 total energy-change (2. order) : 0.1310284E-05  (-0.2255544E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3237846 magnetization 

 Broyden mixing:
  rms(total) = 0.39579E-02    rms(broyden)= 0.39579E-02
  rms(prec ) = 0.39581E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1068
 20.5431  9.9031  9.9031  8.3692  5.8900  4.4801  3.0477  3.0477  2.3454  2.3454
  1.6214  1.6214  0.2675  1.1407  1.1407  1.1619  1.0870  1.0870  0.9759  0.9308
  0.9308  0.7905  0.7905  0.7906  0.7906  0.6493  0.6493  0.6889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.79977325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25181117
  PAW double counting   =     12482.01852893   -12030.34758163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.92296764
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43770150 eV

  energy without entropy =     -102.43770150  energy(sigma->0) =     -102.43770150


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




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


    POTLOK:  cpu time    0.0480: real time    0.0480
    SETDIJ:  cpu time    0.1667: real time    0.1668
     EDDAV:  cpu time    4.8588: real time    4.8618
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    5.0741: real time    5.0773

 eigenvalue-minimisations  :  4400
 total energy-change (2. order) : 0.2236466E-06  (-0.8122409E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3237846 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    205589.65278125
  -Hartree energ DENC   =   -216160.81165561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25213111
  PAW double counting   =     12483.49306496   -12031.82187833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.91164433
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43770128 eV

  energy without entropy =     -102.43770127  energy(sigma->0) =     -102.43770128


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8673       2 -94.8904       3 -94.8098       4 -94.7907       5 -94.7145
       6 -94.6976       7 -94.6226       8 -94.6065       9 -94.5293      10 -94.5005
      11 -94.6413      12 -94.6374      13 -68.1543      14 -68.0464      15 -67.9559
      16 -67.8634      17 -67.7750      18 -67.9290
 
 
 
 E-fermi :   3.5005     XC(G=0):  -5.5852     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4822      2.00000
      2     -59.3762      2.00000
      3     -59.2854      2.00000
      4     -59.2565      2.00000
      5     -59.1931      2.00000
      6     -59.1044      2.00000
      7     -28.4101      2.00000
      8     -28.3082      2.00000
      9     -28.2167      2.00000
     10     -28.1813      2.00000
     11     -28.1246      2.00000
     12     -28.0862      2.00000
     13     -28.0862      2.00000
     14     -28.0333      2.00000
     15     -27.9831      2.00000
     16     -27.9831      2.00000
     17     -27.8917      2.00000
     18     -27.8917      2.00000
     19     -27.8608      2.00000
     20     -27.8608      2.00000
     21     -27.7996      2.00000
     22     -27.7996      2.00000
     23     -27.7116      2.00000
     24     -27.7116      2.00000
     25     -13.3567      2.00000
     26     -13.2274      2.00000
     27     -13.1309      2.00000
     28     -13.0279      2.00000
     29     -13.0196      2.00000
     30     -12.8762      2.00000
     31     -12.5047      2.00000
     32     -12.3412      2.00000
     33     -12.2185      2.00000
     34     -12.1508      2.00000
     35     -12.0987      2.00000
     36     -11.9487      2.00000
     37      -5.0461      2.00000
     38      -4.7978      2.00000
     39      -4.4931      2.00000
     40      -4.2805      2.00000
     41      -4.1291      2.00000
     42      -3.7664      2.00000
     43      -2.3759      2.00000
     44      -1.8780      2.00000
     45      -1.4030      2.00000
     46      -1.2981      2.00000
     47      -0.7176      2.00000
     48      -0.2318      2.00000
     49      -0.1019      2.00000
     50      -0.1019      2.00000
     51      -0.0241      2.00000
     52      -0.0241      2.00000
     53       0.0691      2.00000
     54       0.0691      2.00000
     55       0.1517      2.00000
     56       0.1517      2.00000
     57       0.1601      2.00000
     58       0.1601      2.00000
     59       0.2664      2.00000
     60       0.2664      2.00000
     61       0.4654      2.00000
     62       0.4654      2.00000
     63       0.5484      2.00000
     64       0.5484      2.00000
     65       0.6409      2.00000
     66       0.6409      2.00000
     67       0.7237      2.00000
     68       0.7237      2.00000
     69       0.7339      2.00000
     70       0.7339      2.00000
     71       0.8453      2.00000
     72       0.8453      2.00000
     73       1.9934      2.00000
     74       2.2816      2.00000
     75       2.3557      2.00000
     76       2.5652      2.00000
     77       2.8117      2.00000
     78       3.0144      2.00000
     79       4.8117      0.00000
     80       4.8117      0.00000
     81       4.9127      0.00000
     82       4.9127      0.00000
     83       4.9304      0.00000
     84       4.9305      0.00000
     85       5.0047      0.00000
     86       5.0047      0.00000
     87       5.0403      0.00000
     88       5.0405      0.00000
     89       5.0963      0.00000
     90       5.0970      0.00000
     91       5.0991      0.00000
     92       5.1016      0.00000
     93       5.1311      0.00000
     94       5.1426      0.00000
     95       5.1809      0.00000
     96       5.2141      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4819      2.00000
      2     -59.3759      2.00000
      3     -59.2851      2.00000
      4     -59.2562      2.00000
      5     -59.1928      2.00000
      6     -59.1041      2.00000
      7     -28.4081      2.00000
      8     -28.3061      2.00000
      9     -28.2147      2.00000
     10     -28.1793      2.00000
     11     -28.1226      2.00000
     12     -28.0944      2.00000
     13     -28.0881      2.00000
     14     -28.0312      2.00000
     15     -27.9914      2.00000
     16     -27.9850      2.00000
     17     -27.8999      2.00000
     18     -27.8935      2.00000
     19     -27.8690      2.00000
     20     -27.8627      2.00000
     21     -27.8079      2.00000
     22     -27.8015      2.00000
     23     -27.7199      2.00000
     24     -27.7135      2.00000
     25     -13.3173      2.00000
     26     -13.1882      2.00000
     27     -13.0918      2.00000
     28     -12.9891      2.00000
     29     -12.9804      2.00000
     30     -12.8375      2.00000
     31     -12.4807      2.00000
     32     -12.3181      2.00000
     33     -12.1963      2.00000
     34     -12.1289      2.00000
     35     -12.0773      2.00000
     36     -11.9280      2.00000
     37      -4.9967      2.00000
     38      -4.7496      2.00000
     39      -4.4467      2.00000
     40      -4.2317      2.00000
     41      -4.0838      2.00000
     42      -3.7206      2.00000
     43      -2.3767      2.00000
     44      -1.8816      2.00000
     45      -1.4151      2.00000
     46      -1.3096      2.00000
     47      -0.7434      2.00000
     48      -0.3201      2.00000
     49      -0.2790      2.00000
     50      -0.2379      2.00000
     51      -0.1465      2.00000
     52      -0.1023      2.00000
     53      -0.0627      2.00000
     54      -0.0555      2.00000
     55      -0.0219      2.00000
     56       0.0529      2.00000
     57       0.0703      2.00000
     58       0.1546      2.00000
     59       0.1613      2.00000
     60       0.2693      2.00000
     61       0.3034      2.00000
     62       0.3827      2.00000
     63       0.3911      2.00000
     64       0.4683      2.00000
     65       0.4830      2.00000
     66       0.5606      2.00000
     67       0.5626      2.00000
     68       0.5757      2.00000
     69       0.6422      2.00000
     70       0.6540      2.00000
     71       0.6878      2.00000
     72       0.7659      2.00000
     73       2.0200      2.00000
     74       2.2979      2.00000
     75       2.3765      2.00000
     76       2.5636      2.00000
     77       2.7928      2.00000
     78       2.9871      2.00000
     79       4.6910      0.00000
     80       4.7984      0.00000
     81       4.8161      0.00000
     82       4.8970      0.00000
     83       4.8987      0.00000
     84       4.9061      0.00000
     85       4.9162      0.00000
     86       4.9966      0.00000
     87       4.9976      0.00000
     88       5.0092      0.00000
     89       5.0235      0.00000
     90       5.0726      0.00000
     91       5.0825      0.00000
     92       5.0950      0.00000
     93       5.0991      0.00000
     94       5.1269      0.00000
     95       5.1297      0.00000
     96       5.1916      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4811      2.00000
      2     -59.3751      2.00000
      3     -59.2843      2.00000
      4     -59.2553      2.00000
      5     -59.1919      2.00000
      6     -59.1033      2.00000
      7     -28.4021      2.00000
      8     -28.3001      2.00000
      9     -28.2087      2.00000
     10     -28.1733      2.00000
     11     -28.1177      2.00000
     12     -28.1166      2.00000
     13     -28.0932      2.00000
     14     -28.0252      2.00000
     15     -28.0147      2.00000
     16     -27.9901      2.00000
     17     -27.9233      2.00000
     18     -27.8987      2.00000
     19     -27.8923      2.00000
     20     -27.8678      2.00000
     21     -27.8312      2.00000
     22     -27.8066      2.00000
     23     -27.7432      2.00000
     24     -27.7186      2.00000
     25     -13.2013      2.00000
     26     -13.0730      2.00000
     27     -12.9769      2.00000
     28     -12.8748      2.00000
     29     -12.8652      2.00000
     30     -12.7237      2.00000
     31     -12.4100      2.00000
     32     -12.2500      2.00000
     33     -12.1312      2.00000
     34     -12.0643      2.00000
     35     -12.0142      2.00000
     36     -11.8672      2.00000
     37      -4.8521      2.00000
     38      -4.6088      2.00000
     39      -4.3118      2.00000
     40      -4.0894      2.00000
     41      -3.9529      2.00000
     42      -3.5889      2.00000
     43      -2.3830      2.00000
     44      -1.8984      2.00000
     45      -1.4593      2.00000
     46      -1.3558      2.00000
     47      -0.8849      2.00000
     48      -0.8416      2.00000
     49      -0.7878      2.00000
     50      -0.6996      2.00000
     51      -0.6124      2.00000
     52      -0.6063      2.00000
     53      -0.4958      2.00000
     54      -0.4615      2.00000
     55      -0.1134      2.00000
     56      -0.1107      2.00000
     57      -0.0216      2.00000
     58      -0.0091      2.00000
     59       0.0650      2.00000
     60       0.0847      2.00000
     61       0.1371      2.00000
     62       0.1507      2.00000
     63       0.1593      2.00000
     64       0.1738      2.00000
     65       0.1759      2.00000
     66       0.2533      2.00000
     67       0.2748      2.00000
     68       0.2757      2.00000
     69       0.3543      2.00000
     70       0.4260      2.00000
     71       0.4463      2.00000
     72       0.5550      2.00000
     73       2.0785      2.00000
     74       2.3232      2.00000
     75       2.4108      2.00000
     76       2.5300      2.00000
     77       2.7031      2.00000
     78       2.8705      2.00000
     79       4.3694      0.00000
     80       4.5444      0.00000
     81       4.5470      0.00000
     82       4.6556      0.00000
     83       4.7421      0.00000
     84       4.7758      0.00000
     85       4.8705      0.00000
     86       4.8917      0.00000
     87       4.9032      0.00000
     88       4.9864      0.00000
     89       5.0117      0.00000
     90       5.0634      0.00000
     91       5.0648      0.00000
     92       5.0844      0.00000
     93       5.1032      0.00000
     94       5.1871      0.00000
     95       5.2183      0.00000
     96       5.2591      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4797      2.00000
      2     -59.3738      2.00000
      3     -59.2830      2.00000
      4     -59.2540      2.00000
      5     -59.1906      2.00000
      6     -59.1019      2.00000
      7     -28.3930      2.00000
      8     -28.2909      2.00000
      9     -28.1995      2.00000
     10     -28.1642      2.00000
     11     -28.1530      2.00000
     12     -28.1074      2.00000
     13     -28.1009      2.00000
     14     -28.0502      2.00000
     15     -28.0161      2.00000
     16     -27.9979      2.00000
     17     -27.9587      2.00000
     18     -27.9275      2.00000
     19     -27.9065      2.00000
     20     -27.8756      2.00000
     21     -27.8666      2.00000
     22     -27.8144      2.00000
     23     -27.7786      2.00000
     24     -27.7264      2.00000
     25     -13.0157      2.00000
     26     -12.8886      2.00000
     27     -12.7934      2.00000
     28     -12.6925      2.00000
     29     -12.6812      2.00000
     30     -12.5425      2.00000
     31     -12.2963      2.00000
     32     -12.1413      2.00000
     33     -12.0273      2.00000
     34     -11.9611      2.00000
     35     -11.9136      2.00000
     36     -11.7703      2.00000
     37      -4.6242      2.00000
     38      -4.3880      2.00000
     39      -4.1024      2.00000
     40      -3.8667      2.00000
     41      -3.7527      2.00000
     42      -3.3894      2.00000
     43      -2.4123      2.00000
     44      -1.9594      2.00000
     45      -1.6165      2.00000
     46      -1.5753      2.00000
     47      -1.5290      2.00000
     48      -1.4830      2.00000
     49      -1.4083      2.00000
     50      -1.3336      2.00000
     51      -1.3324      2.00000
     52      -1.2122      2.00000
     53      -1.1356      2.00000
     54      -0.9235      2.00000
     55      -0.6369      2.00000
     56      -0.4947      2.00000
     57      -0.3977      2.00000
     58      -0.3785      2.00000
     59      -0.2701      2.00000
     60      -0.1900      2.00000
     61      -0.1266      2.00000
     62      -0.0856      2.00000
     63      -0.0749      2.00000
     64       0.0087      2.00000
     65       0.0163      2.00000
     66       0.0993      2.00000
     67       0.1112      2.00000
     68       0.1323      2.00000
     69       0.1585      2.00000
     70       0.2029      2.00000
     71       0.2736      2.00000
     72       0.2973      2.00000
     73       2.1034      2.00000
     74       2.2880      2.00000
     75       2.3873      2.00000
     76       2.4100      2.00000
     77       2.5205      2.00000
     78       2.6536      2.00000
     79       4.0492      0.00000
     80       4.2474      0.00000
     81       4.2682      0.00000
     82       4.3980      0.00000
     83       4.5819      0.00000
     84       4.7946      0.00000
     85       4.8017      0.00000
     86       4.9206      0.00000
     87       4.9424      0.00000
     88       5.0163      0.00000
     89       5.0791      0.00000
     90       5.0905      0.00000
     91       5.0971      0.00000
     92       5.1152      0.00000
     93       5.1861      0.00000
     94       5.2494      0.00000
     95       5.2662      0.00000
     96       5.3651      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4781      2.00000
      2     -59.3721      2.00000
      3     -59.2813      2.00000
      4     -59.2524      2.00000
      5     -59.1890      2.00000
      6     -59.1003      2.00000
      7     -28.3818      2.00000
      8     -28.2796      2.00000
      9     -28.1958      2.00000
     10     -28.1882      2.00000
     11     -28.1530      2.00000
     12     -28.1104      2.00000
     13     -28.0961      2.00000
     14     -28.0932      2.00000
     15     -28.0074      2.00000
     16     -28.0048      2.00000
     17     -28.0016      2.00000
     18     -27.9703      2.00000
     19     -27.9160      2.00000
     20     -27.9096      2.00000
     21     -27.8851      2.00000
     22     -27.8239      2.00000
     23     -27.8216      2.00000
     24     -27.7359      2.00000
     25     -12.7722      2.00000
     26     -12.6475      2.00000
     27     -12.5537      2.00000
     28     -12.4549      2.00000
     29     -12.4409      2.00000
     30     -12.3077      2.00000
     31     -12.1465      2.00000
     32     -11.9996      2.00000
     33     -11.8920      2.00000
     34     -11.8268      2.00000
     35     -11.7827      2.00000
     36     -11.6447      2.00000
     37      -4.3366      2.00000
     38      -4.1120      2.00000
     39      -3.8471      2.00000
     40      -3.5898      2.00000
     41      -3.5186      2.00000
     42      -3.1680      2.00000
     43      -2.5263      2.00000
     44      -2.3803      2.00000
     45      -2.3063      2.00000
     46      -2.2134      2.00000
     47      -2.1085      2.00000
     48      -2.1030      2.00000
     49      -2.0866      2.00000
     50      -1.9759      2.00000
     51      -1.8730      2.00000
     52      -1.8421      2.00000
     53      -1.7049      2.00000
     54      -1.5421      2.00000
     55      -1.1191      2.00000
     56      -0.9313      2.00000
     57      -0.8131      2.00000
     58      -0.7675      2.00000
     59      -0.5552      2.00000
     60      -0.4711      2.00000
     61      -0.3649      2.00000
     62      -0.3010      2.00000
     63      -0.2789      2.00000
     64      -0.1915      2.00000
     65      -0.1754      2.00000
     66      -0.1275      2.00000
     67      -0.0647      2.00000
     68      -0.0183      2.00000
     69       0.0687      2.00000
     70       0.1348      2.00000
     71       0.1622      2.00000
     72       0.2745      2.00000
     73       1.9935      2.00000
     74       2.1076      2.00000
     75       2.2009      2.00000
     76       2.2413      2.00000
     77       2.2941      2.00000
     78       2.4015      2.00000
     79       3.9216      0.00000
     80       4.1353      0.00000
     81       4.2170      0.00000
     82       4.3359      0.00000
     83       4.5742      0.00000
     84       4.8255      0.00000
     85       4.9263      0.00000
     86       5.0222      0.00000
     87       5.0428      0.00000
     88       5.1377      0.00000
     89       5.1723      0.00000
     90       5.2106      0.00000
     91       5.2163      0.00000
     92       5.2353      0.00000
     93       5.3170      0.00000
     94       5.3671      0.00000
     95       5.4083      0.00000
     96       5.5263      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4764      2.00000
      2     -59.3704      2.00000
      3     -59.2796      2.00000
      4     -59.2507      2.00000
      5     -59.1873      2.00000
      6     -59.0986      2.00000
      7     -28.3698      2.00000
      8     -28.2675      2.00000
      9     -28.2409      2.00000
     10     -28.1761      2.00000
     11     -28.1410      2.00000
     12     -28.1385      2.00000
     13     -28.1205      2.00000
     14     -28.0840      2.00000
     15     -28.0469      2.00000
     16     -28.0176      2.00000
     17     -28.0155      2.00000
     18     -27.9927      2.00000
     19     -27.9549      2.00000
     20     -27.9261      2.00000
     21     -27.8952      2.00000
     22     -27.8669      2.00000
     23     -27.8341      2.00000
     24     -27.7460      2.00000
     25     -12.4893      2.00000
     26     -12.3683      2.00000
     27     -12.2768      2.00000
     28     -12.1816      2.00000
     29     -12.1634      2.00000
     30     -12.0426      2.00000
     31     -11.9691      2.00000
     32     -11.8370      2.00000
     33     -11.7370      2.00000
     34     -11.6728      2.00000
     35     -11.6328      2.00000
     36     -11.5019      2.00000
     37      -4.0431      2.00000
     38      -3.8404      2.00000
     39      -3.6220      2.00000
     40      -3.3872      2.00000
     41      -3.3383      2.00000
     42      -3.1871      2.00000
     43      -3.0768      2.00000
     44      -2.9653      2.00000
     45      -2.8900      2.00000
     46      -2.8312      2.00000
     47      -2.7967      2.00000
     48      -2.7215      2.00000
     49      -2.5947      2.00000
     50      -2.4837      2.00000
     51      -2.3926      2.00000
     52      -2.3811      2.00000
     53      -2.2871      2.00000
     54      -2.1598      2.00000
     55      -1.4263      2.00000
     56      -1.1890      2.00000
     57      -0.9905      2.00000
     58      -0.9424      2.00000
     59      -0.7598      2.00000
     60      -0.6762      2.00000
     61      -0.6517      2.00000
     62      -0.5632      2.00000
     63      -0.4691      2.00000
     64      -0.4650      2.00000
     65      -0.4281      2.00000
     66      -0.3392      2.00000
     67      -0.1940      2.00000
     68      -0.0767      2.00000
     69       0.0168      2.00000
     70       0.0933      2.00000
     71       0.1167      2.00000
     72       0.2408      2.00000
     73       1.7713      2.00000
     74       1.8691      2.00000
     75       1.9626      2.00000
     76       2.0191      2.00000
     77       2.0546      2.00000
     78       2.1619      2.00000
     79       4.0526      0.00000
     80       4.2632      0.00000
     81       4.3945      0.00000
     82       4.4648      0.00000
     83       4.6891      0.00000
     84       4.9248      0.00000
     85       5.1156      0.00000
     86       5.1684      0.00000
     87       5.2787      0.00000
     88       5.3071      0.00000
     89       5.3219      0.00000
     90       5.3719      0.00000
     91       5.4355      0.00000
     92       5.4444      0.00000
     93       5.4670      0.00000
     94       5.5348      0.00000
     95       5.5939      0.00000
     96       5.6606      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4748      2.00000
      2     -59.3688      2.00000
      3     -59.2780      2.00000
      4     -59.2491      2.00000
      5     -59.1856      2.00000
      6     -59.0970      2.00000
      7     -28.3585      2.00000
      8     -28.2830      2.00000
      9     -28.2562      2.00000
     10     -28.1807      2.00000
     11     -28.1648      2.00000
     12     -28.1300      2.00000
     13     -28.1298      2.00000
     14     -28.0891      2.00000
     15     -28.0727      2.00000
     16     -28.0574      2.00000
     17     -28.0271      2.00000
     18     -27.9971      2.00000
     19     -27.9814      2.00000
     20     -27.9356      2.00000
     21     -27.9090      2.00000
     22     -27.9046      2.00000
     23     -27.8435      2.00000
     24     -27.7555      2.00000
     25     -12.1937      2.00000
     26     -12.0785      2.00000
     27     -11.9903      2.00000
     28     -11.9013      2.00000
     29     -11.8763      2.00000
     30     -11.8060      2.00000
     31     -11.7526      2.00000
     32     -11.6691      2.00000
     33     -11.5781      2.00000
     34     -11.5157      2.00000
     35     -11.4800      2.00000
     36     -11.3581      2.00000
     37      -4.0067      2.00000
     38      -3.9284      2.00000
     39      -3.8461      2.00000
     40      -3.7469      2.00000
     41      -3.6404      2.00000
     42      -3.5870      2.00000
     43      -3.4742      2.00000
     44      -3.3785      2.00000
     45      -3.2810      2.00000
     46      -3.1855      2.00000
     47      -3.1292      2.00000
     48      -2.9258      2.00000
     49      -2.9209      2.00000
     50      -2.8704      2.00000
     51      -2.8227      2.00000
     52      -2.7173      2.00000
     53      -2.5967      2.00000
     54      -2.4414      2.00000
     55      -1.5357      2.00000
     56      -1.2694      2.00000
     57      -1.0402      2.00000
     58      -1.0071      2.00000
     59      -1.0051      2.00000
     60      -0.8955      2.00000
     61      -0.8063      2.00000
     62      -0.7623      2.00000
     63      -0.7109      2.00000
     64      -0.7094      2.00000
     65      -0.5798      2.00000
     66      -0.5399      2.00000
     67      -0.2642      2.00000
     68      -0.1366      2.00000
     69      -0.0399      2.00000
     70       0.0396      2.00000
     71       0.0635      2.00000
     72       0.1950      2.00000
     73       1.5811      2.00000
     74       1.6787      2.00000
     75       1.7720      2.00000
     76       1.8284      2.00000
     77       1.8638      2.00000
     78       1.9709      2.00000
     79       4.3304      0.00000
     80       4.5174      0.00000
     81       4.6810      0.00000
     82       4.6811      0.00000
     83       4.8441      0.00000
     84       5.0366      0.00000
     85       5.1863      0.00000
     86       5.3748      0.00000
     87       5.4294      0.00000
     88       5.4941      0.00000
     89       5.5118      0.00000
     90       5.5976      0.00000
     91       5.6134      0.00000
     92       5.7050      0.00000
     93       5.7176      0.00000
     94       5.7783      0.00000
     95       5.7973      0.00000
     96       5.9174      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4735      2.00000
      2     -59.3674      2.00000
      3     -59.2766      2.00000
      4     -59.2477      2.00000
      5     -59.1843      2.00000
      6     -59.0956      2.00000
      7     -28.3493      2.00000
      8     -28.3168      2.00000
      9     -28.2469      2.00000
     10     -28.2147      2.00000
     11     -28.1555      2.00000
     12     -28.1377      2.00000
     13     -28.1230      2.00000
     14     -28.1206      2.00000
     15     -28.0913      2.00000
     16     -28.0634      2.00000
     17     -28.0348      2.00000
     18     -28.0311      2.00000
     19     -27.9721      2.00000
     20     -27.9433      2.00000
     21     -27.9430      2.00000
     22     -27.9123      2.00000
     23     -27.8512      2.00000
     24     -27.7632      2.00000
     25     -11.9228      2.00000
     26     -11.8157      2.00000
     27     -11.7330      2.00000
     28     -11.6646      2.00000
     29     -11.6177      2.00000
     30     -11.6173      2.00000
     31     -11.5505      2.00000
     32     -11.4976      2.00000
     33     -11.4320      2.00000
     34     -11.3769      2.00000
     35     -11.3445      2.00000
     36     -11.2333      2.00000
     37      -4.4809      2.00000
     38      -4.3974      2.00000
     39      -4.3095      2.00000
     40      -4.2140      2.00000
     41      -4.1607      2.00000
     42      -4.0664      2.00000
     43      -3.7530      2.00000
     44      -3.6746      2.00000
     45      -3.5885      2.00000
     46      -3.4919      2.00000
     47      -3.3793      2.00000
     48      -3.2895      2.00000
     49      -3.0835      2.00000
     50      -2.8888      2.00000
     51      -2.7165      2.00000
     52      -2.6495      2.00000
     53      -2.5347      2.00000
     54      -2.3156      2.00000
     55      -1.5367      2.00000
     56      -1.2792      2.00000
     57      -1.1896      2.00000
     58      -1.0789      2.00000
     59      -1.0454      2.00000
     60      -1.0433      2.00000
     61      -0.9894      2.00000
     62      -0.8934      2.00000
     63      -0.8930      2.00000
     64      -0.8359      2.00000
     65      -0.7617      2.00000
     66      -0.6370      2.00000
     67      -0.3280      2.00000
     68      -0.1938      2.00000
     69      -0.0938      2.00000
     70      -0.0129      2.00000
     71       0.0124      2.00000
     72       0.1488      2.00000
     73       1.4783      2.00000
     74       1.5772      2.00000
     75       1.6705      2.00000
     76       1.7278      2.00000
     77       1.7625      2.00000
     78       1.8714      2.00000
     79       4.5486      0.00000
     80       4.6965      0.00000
     81       4.8106      0.00000
     82       4.9130      0.00000
     83       4.9354      0.00000
     84       5.1464      0.00000
     85       5.2125      0.00000
     86       5.4169      0.00000
     87       5.4920      0.00000
     88       5.5210      0.00000
     89       5.6261      0.00000
     90       5.7391      0.00000
     91       5.9004      0.00000
     92       5.9931      0.00000
     93       6.0816      0.00000
     94       6.1597      0.00000
     95       6.1679      0.00000
     96       6.2814      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4726      2.00000
      2     -59.3666      2.00000
      3     -59.2758      2.00000
      4     -59.2469      2.00000
      5     -59.1834      2.00000
      6     -59.0948      2.00000
      7     -28.3433      2.00000
      8     -28.3387      2.00000
      9     -28.2408      2.00000
     10     -28.2367      2.00000
     11     -28.1495      2.00000
     12     -28.1450      2.00000
     13     -28.1427      2.00000
     14     -28.1146      2.00000
     15     -28.1132      2.00000
     16     -28.0573      2.00000
     17     -28.0531      2.00000
     18     -28.0398      2.00000
     19     -27.9660      2.00000
     20     -27.9650      2.00000
     21     -27.9484      2.00000
     22     -27.9173      2.00000
     23     -27.8563      2.00000
     24     -27.7683      2.00000
     25     -11.7251      2.00000
     26     -11.6269      2.00000
     27     -11.5597      2.00000
     28     -11.5199      2.00000
     29     -11.4660      2.00000
     30     -11.4327      2.00000
     31     -11.4286      2.00000
     32     -11.3686      2.00000
     33     -11.3100      2.00000
     34     -11.2801      2.00000
     35     -11.2471      2.00000
     36     -11.1481      2.00000
     37      -4.8337      2.00000
     38      -4.7448      2.00000
     39      -4.6572      2.00000
     40      -4.5614      2.00000
     41      -4.5172      2.00000
     42      -4.4158      2.00000
     43      -4.0252      2.00000
     44      -3.9356      2.00000
     45      -3.8487      2.00000
     46      -3.7475      2.00000
     47      -3.6759      2.00000
     48      -3.5696      2.00000
     49      -2.9072      2.00000
     50      -2.7431      2.00000
     51      -2.6023      2.00000
     52      -2.4947      2.00000
     53      -2.4441      2.00000
     54      -2.2319      2.00000
     55      -1.5060      2.00000
     56      -1.3037      2.00000
     57      -1.2712      2.00000
     58      -1.1924      2.00000
     59      -1.1027      2.00000
     60      -1.0679      2.00000
     61      -1.0388      2.00000
     62      -1.0064      2.00000
     63      -1.0064      2.00000
     64      -0.8920      2.00000
     65      -0.8743      2.00000
     66      -0.7081      2.00000
     67      -0.3725      2.00000
     68      -0.2345      2.00000
     69      -0.1321      2.00000
     70      -0.0508      2.00000
     71      -0.0242      2.00000
     72       0.1150      2.00000
     73       1.4532      2.00000
     74       1.5482      2.00000
     75       1.6416      2.00000
     76       1.7069      2.00000
     77       1.7338      2.00000
     78       1.8464      2.00000
     79       4.5439      0.00000
     80       4.6880      0.00000
     81       4.8034      0.00000
     82       4.9363      0.00000
     83       4.9760      0.00000
     84       5.2076      0.00000
     85       5.2187      0.00000
     86       5.4968      0.00000
     87       5.4984      0.00000
     88       5.5862      0.00000
     89       5.6813      0.00000
     90       5.7985      0.00000
     91       6.2041      0.00000
     92       6.2936      0.00000
     93       6.3113      0.00000
     94       6.4000      0.00000
     95       6.4883      0.00000
     96       6.4984      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4723      2.00000
      2     -59.3663      2.00000
      3     -59.2755      2.00000
      4     -59.2466      2.00000
      5     -59.1831      2.00000
      6     -59.0945      2.00000
      7     -28.3464      2.00000
      8     -28.3412      2.00000
      9     -28.2444      2.00000
     10     -28.2387      2.00000
     11     -28.1527      2.00000
     12     -28.1474      2.00000
     13     -28.1445      2.00000
     14     -28.1208      2.00000
     15     -28.1125      2.00000
     16     -28.0607      2.00000
     17     -28.0553      2.00000
     18     -28.0416      2.00000
     19     -27.9726      2.00000
     20     -27.9640      2.00000
     21     -27.9501      2.00000
     22     -27.9191      2.00000
     23     -27.8581      2.00000
     24     -27.7701      2.00000
     25     -11.6507      2.00000
     26     -11.5574      2.00000
     27     -11.5058      2.00000
     28     -11.4623      2.00000
     29     -11.4220      2.00000
     30     -11.3714      2.00000
     31     -11.3651      2.00000
     32     -11.3278      2.00000
     33     -11.2620      2.00000
     34     -11.2452      2.00000
     35     -11.2089      2.00000
     36     -11.1176      2.00000
     37      -4.9581      2.00000
     38      -4.8695      2.00000
     39      -4.7817      2.00000
     40      -4.6860      2.00000
     41      -4.6434      2.00000
     42      -4.5412      2.00000
     43      -4.1241      2.00000
     44      -4.0319      2.00000
     45      -3.9442      2.00000
     46      -3.8420      2.00000
     47      -3.7789      2.00000
     48      -3.6692      2.00000
     49      -2.8288      2.00000
     50      -2.6795      2.00000
     51      -2.5554      2.00000
     52      -2.4411      2.00000
     53      -2.4136      2.00000
     54      -2.2074      2.00000
     55      -1.4893      2.00000
     56      -1.3422      2.00000
     57      -1.2660      2.00000
     58      -1.2307      2.00000
     59      -1.1410      2.00000
     60      -1.0776      2.00000
     61      -1.0447      2.00000
     62      -1.0446      2.00000
     63      -1.0350      2.00000
     64      -0.9143      2.00000
     65      -0.9124      2.00000
     66      -0.7350      2.00000
     67      -0.3884      2.00000
     68      -0.2492      2.00000
     69      -0.1460      2.00000
     70      -0.0645      2.00000
     71      -0.0374      2.00000
     72       0.1026      2.00000
     73       1.4570      2.00000
     74       1.5463      2.00000
     75       1.6399      2.00000
     76       1.7111      2.00000
     77       1.7317      2.00000
     78       1.8454      2.00000
     79       4.5014      0.00000
     80       4.6562      0.00000
     81       4.7793      0.00000
     82       4.9146      0.00000
     83       4.9654      0.00000
     84       5.2056      0.00000
     85       5.2197      0.00000
     86       5.4898      0.00000
     87       5.5431      0.00000
     88       5.6248      0.00000
     89       5.7187      0.00000
     90       5.8324      0.00000
     91       6.2503      0.00000
     92       6.3947      0.00000
     93       6.4162      0.00000
     94       6.4962      0.00000
     95       6.5842      0.00000
     96       6.6238      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4813      2.00000
      2     -59.3754      2.00000
      3     -59.2846      2.00000
      4     -59.2556      2.00000
      5     -59.1922      2.00000
      6     -59.1036      2.00000
      7     -28.4041      2.00000
      8     -28.3021      2.00000
      9     -28.2106      2.00000
     10     -28.1753      2.00000
     11     -28.1185      2.00000
     12     -28.1099      2.00000
     13     -28.0916      2.00000
     14     -28.0272      2.00000
     15     -28.0069      2.00000
     16     -27.9885      2.00000
     17     -27.9155      2.00000
     18     -27.8971      2.00000
     19     -27.8845      2.00000
     20     -27.8662      2.00000
     21     -27.8234      2.00000
     22     -27.8050      2.00000
     23     -27.7354      2.00000
     24     -27.7170      2.00000
     25     -13.2396      2.00000
     26     -13.1110      2.00000
     27     -13.0148      2.00000
     28     -12.9125      2.00000
     29     -12.9032      2.00000
     30     -12.7612      2.00000
     31     -12.4333      2.00000
     32     -12.2725      2.00000
     33     -12.1527      2.00000
     34     -12.0856      2.00000
     35     -12.0350      2.00000
     36     -11.8872      2.00000
     37      -4.8997      2.00000
     38      -4.6551      2.00000
     39      -4.3560      2.00000
     40      -4.1361      2.00000
     41      -3.9957      2.00000
     42      -3.6318      2.00000
     43      -2.3798      2.00000
     44      -1.8911      2.00000
     45      -1.4423      2.00000
     46      -1.3371      2.00000
     47      -0.8052      2.00000
     48      -0.6939      2.00000
     49      -0.6150      2.00000
     50      -0.5236      2.00000
     51      -0.4359      2.00000
     52      -0.4318      2.00000
     53      -0.3824      2.00000
     54      -0.3208      2.00000
     55      -0.1115      2.00000
     56      -0.0365      2.00000
     57       0.0107      2.00000
     58       0.0622      2.00000
     59       0.0987      2.00000
     60       0.1505      2.00000
     61       0.1512      2.00000
     62       0.1918      2.00000
     63       0.2494      2.00000
     64       0.2521      2.00000
     65       0.2660      2.00000
     66       0.2973      2.00000
     67       0.3339      2.00000
     68       0.3900      2.00000
     69       0.4273      2.00000
     70       0.4964      2.00000
     71       0.5193      2.00000
     72       0.6217      2.00000
     73       2.0640      2.00000
     74       2.3202      2.00000
     75       2.4053      2.00000
     76       2.5474      2.00000
     77       2.7394      2.00000
     78       2.9156      2.00000
     79       4.4691      0.00000
     80       4.6290      0.00000
     81       4.6481      0.00000
     82       4.7297      0.00000
     83       4.7819      0.00000
     84       4.8064      0.00000
     85       4.8640      0.00000
     86       4.8997      0.00000
     87       4.9349      0.00000
     88       4.9633      0.00000
     89       5.0282      0.00000
     90       5.0542      0.00000
     91       5.0559      0.00000
     92       5.0760      0.00000
     93       5.1227      0.00000
     94       5.1563      0.00000
     95       5.2019      0.00000
     96       5.2161      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4803      2.00000
      2     -59.3743      2.00000
      3     -59.2835      2.00000
      4     -59.2545      2.00000
      5     -59.1911      2.00000
      6     -59.1025      2.00000
      7     -28.3965      2.00000
      8     -28.2945      2.00000
      9     -28.2031      2.00000
     10     -28.1677      2.00000
     11     -28.1387      2.00000
     12     -28.1109      2.00000
     13     -28.0986      2.00000
     14     -28.0358      2.00000
     15     -28.0196      2.00000
     16     -27.9955      2.00000
     17     -27.9444      2.00000
     18     -27.9133      2.00000
     19     -27.9041      2.00000
     20     -27.8732      2.00000
     21     -27.8523      2.00000
     22     -27.8120      2.00000
     23     -27.7643      2.00000
     24     -27.7240      2.00000
     25     -13.0887      2.00000
     26     -12.9611      2.00000
     27     -12.8656      2.00000
     28     -12.7642      2.00000
     29     -12.7536      2.00000
     30     -12.6136      2.00000
     31     -12.3410      2.00000
     32     -12.1840      2.00000
     33     -12.0681      2.00000
     34     -12.0017      2.00000
     35     -11.9532      2.00000
     36     -11.8083      2.00000
     37      -4.7130      2.00000
     38      -4.4738      2.00000
     39      -4.1833      2.00000
     40      -3.9530      2.00000
     41      -3.8293      2.00000
     42      -3.4651      2.00000
     43      -2.3944      2.00000
     44      -1.9238      2.00000
     45      -1.5134      2.00000
     46      -1.4249      2.00000
     47      -1.3113      2.00000
     48      -1.2266      2.00000
     49      -1.1370      2.00000
     50      -1.0582      2.00000
     51      -1.0493      2.00000
     52      -0.9572      2.00000
     53      -0.9328      2.00000
     54      -0.6916      2.00000
     55      -0.4692      2.00000
     56      -0.3709      2.00000
     57      -0.2722      2.00000
     58      -0.2277      2.00000
     59      -0.1809      2.00000
     60      -0.1421      2.00000
     61      -0.0915      2.00000
     62      -0.0544      2.00000
     63       0.0137      2.00000
     64       0.0405      2.00000
     65       0.1041      2.00000
     66       0.1267      2.00000
     67       0.1316      2.00000
     68       0.2004      2.00000
     69       0.2438      2.00000
     70       0.2512      2.00000
     71       0.2981      2.00000
     72       0.3854      2.00000
     73       2.1172      2.00000
     74       2.3277      2.00000
     75       2.4208      2.00000
     76       2.4803      2.00000
     77       2.6095      2.00000
     78       2.7554      2.00000
     79       4.1479      0.00000
     80       4.3374      0.00000
     81       4.3475      0.00000
     82       4.4639      0.00000
     83       4.5961      0.00000
     84       4.7617      0.00000
     85       4.7727      0.00000
     86       4.8610      0.00000
     87       4.9530      0.00000
     88       5.0007      0.00000
     89       5.0461      0.00000
     90       5.0508      0.00000
     91       5.0621      0.00000
     92       5.0971      0.00000
     93       5.1523      0.00000
     94       5.1798      0.00000
     95       5.2312      0.00000
     96       5.3199      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4788      2.00000
      2     -59.3728      2.00000
      3     -59.2820      2.00000
      4     -59.2531      2.00000
      5     -59.1896      2.00000
      6     -59.1010      2.00000
      7     -28.3864      2.00000
      8     -28.2842      2.00000
      9     -28.1928      2.00000
     10     -28.1770      2.00000
     11     -28.1576      2.00000
     12     -28.1079      2.00000
     13     -28.1007      2.00000
     14     -28.0743      2.00000
     15     -28.0094      2.00000
     16     -28.0049      2.00000
     17     -27.9828      2.00000
     18     -27.9516      2.00000
     19     -27.9135      2.00000
     20     -27.8908      2.00000
     21     -27.8825      2.00000
     22     -27.8214      2.00000
     23     -27.8028      2.00000
     24     -27.7334      2.00000
     25     -12.8739      2.00000
     26     -12.7481      2.00000
     27     -12.6537      2.00000
     28     -12.5540      2.00000
     29     -12.5411      2.00000
     30     -12.4054      2.00000
     31     -12.2091      2.00000
     32     -12.0586      2.00000
     33     -11.9483      2.00000
     34     -11.8827      2.00000
     35     -11.8372      2.00000
     36     -11.6968      2.00000
     37      -4.4534      2.00000
     38      -4.2233      2.00000
     39      -3.9483      2.00000
     40      -3.7007      2.00000
     41      -3.6082      2.00000
     42      -3.2481      2.00000
     43      -2.4498      2.00000
     44      -2.0740      2.00000
     45      -2.0292      2.00000
     46      -1.9289      2.00000
     47      -1.8598      2.00000
     48      -1.7812      2.00000
     49      -1.7718      2.00000
     50      -1.6970      2.00000
     51      -1.6526      2.00000
     52      -1.6119      2.00000
     53      -1.4199      2.00000
     54      -1.2424      2.00000
     55      -0.9756      2.00000
     56      -0.8281      2.00000
     57      -0.7305      2.00000
     58      -0.7052      2.00000
     59      -0.5980      2.00000
     60      -0.4357      2.00000
     61      -0.3026      2.00000
     62      -0.2158      2.00000
     63      -0.1716      2.00000
     64      -0.1075      2.00000
     65      -0.0732      2.00000
     66      -0.0399      2.00000
     67      -0.0180      2.00000
     68       0.0174      2.00000
     69       0.0765      2.00000
     70       0.0785      2.00000
     71       0.1441      2.00000
     72       0.2101      2.00000
     73       2.1007      2.00000
     74       2.2384      2.00000
     75       2.3333      2.00000
     76       2.3563      2.00000
     77       2.4293      2.00000
     78       2.5420      2.00000
     79       3.9068      0.00000
     80       4.1148      0.00000
     81       4.1742      0.00000
     82       4.2950      0.00000
     83       4.5012      0.00000
     84       4.7103      0.00000
     85       4.8460      0.00000
     86       4.9290      0.00000
     87       5.0223      0.00000
     88       5.0997      0.00000
     89       5.1231      0.00000
     90       5.1305      0.00000
     91       5.1543      0.00000
     92       5.2101      0.00000
     93       5.2456      0.00000
     94       5.2852      0.00000
     95       5.3682      0.00000
     96       5.4693      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4771      2.00000
      2     -59.3711      2.00000
      3     -59.2803      2.00000
      4     -59.2514      2.00000
      5     -59.1880      2.00000
      6     -59.0993      2.00000
      7     -28.3748      2.00000
      8     -28.2725      2.00000
      9     -28.2202      2.00000
     10     -28.1811      2.00000
     11     -28.1460      2.00000
     12     -28.1185      2.00000
     13     -28.1177      2.00000
     14     -28.0890      2.00000
     15     -28.0262      2.00000
     16     -28.0155      2.00000
     17     -27.9977      2.00000
     18     -27.9948      2.00000
     19     -27.9341      2.00000
     20     -27.9241      2.00000
     21     -27.8931      2.00000
     22     -27.8461      2.00000
     23     -27.8320      2.00000
     24     -27.7440      2.00000
     25     -12.6101      2.00000
     26     -12.4873      2.00000
     27     -12.3948      2.00000
     28     -12.2978      2.00000
     29     -12.2816      2.00000
     30     -12.1541      2.00000
     31     -12.0456      2.00000
     32     -11.9059      2.00000
     33     -11.8026      2.00000
     34     -11.7380      2.00000
     35     -11.6962      2.00000
     36     -11.5621      2.00000
     37      -4.1544      2.00000
     38      -3.9395      2.00000
     39      -3.6931      2.00000
     40      -3.4174      2.00000
     41      -3.3893      2.00000
     42      -3.0758      2.00000
     43      -2.7889      2.00000
     44      -2.6872      2.00000
     45      -2.6351      2.00000
     46      -2.5667      2.00000
     47      -2.4993      2.00000
     48      -2.4813      2.00000
     49      -2.3748      2.00000
     50      -2.2592      2.00000
     51      -2.1283      2.00000
     52      -2.1089      2.00000
     53      -2.0089      2.00000
     54      -1.8669      2.00000
     55      -1.3750      2.00000
     56      -1.1759      2.00000
     57      -1.0241      2.00000
     58      -0.9999      2.00000
     59      -0.8255      2.00000
     60      -0.6462      2.00000
     61      -0.5736      2.00000
     62      -0.4683      2.00000
     63      -0.3772      2.00000
     64      -0.3290      2.00000
     65      -0.2807      2.00000
     66      -0.2572      2.00000
     67      -0.1936      2.00000
     68      -0.1547      2.00000
     69      -0.0638      2.00000
     70      -0.0040      2.00000
     71       0.0299      2.00000
     72       0.1376      2.00000
     73       1.9488      2.00000
     74       2.0442      2.00000
     75       2.1379      2.00000
     76       2.1931      2.00000
     77       2.2297      2.00000
     78       2.3343      2.00000
     79       3.8921      0.00000
     80       4.1087      0.00000
     81       4.2258      0.00000
     82       4.3168      0.00000
     83       4.5460      0.00000
     84       4.7726      0.00000
     85       5.0007      0.00000
     86       5.0916      0.00000
     87       5.1895      0.00000
     88       5.2440      0.00000
     89       5.2582      0.00000
     90       5.3385      0.00000
     91       5.3417      0.00000
     92       5.3626      0.00000
     93       5.4277      0.00000
     94       5.4658      0.00000
     95       5.5550      0.00000
     96       5.6549      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4754      2.00000
      2     -59.3694      2.00000
      3     -59.2786      2.00000
      4     -59.2497      2.00000
      5     -59.1863      2.00000
      6     -59.0976      2.00000
      7     -28.3631      2.00000
      8     -28.2630      2.00000
      9     -28.2608      2.00000
     10     -28.1694      2.00000
     11     -28.1606      2.00000
     12     -28.1344      2.00000
     13     -28.1291      2.00000
     14     -28.0773      2.00000
     15     -28.0691      2.00000
     16     -28.0375      2.00000
     17     -28.0261      2.00000
     18     -27.9860      2.00000
     19     -27.9771      2.00000
     20     -27.9347      2.00000
     21     -27.9037      2.00000
     22     -27.8890      2.00000
     23     -27.8426      2.00000
     24     -27.7546      2.00000
     25     -12.3194      2.00000
     26     -12.2015      2.00000
     27     -12.1116      2.00000
     28     -12.0194      2.00000
     29     -11.9979      2.00000
     30     -11.8969      2.00000
     31     -11.8522      2.00000
     32     -11.7401      2.00000
     33     -11.6448      2.00000
     34     -11.5815      2.00000
     35     -11.5439      2.00000
     36     -11.4178      2.00000
     37      -3.9237      2.00000
     38      -3.7496      2.00000
     39      -3.6288      2.00000
     40      -3.5312      2.00000
     41      -3.3674      2.00000
     42      -3.3503      2.00000
     43      -3.3241      2.00000
     44      -3.2128      2.00000
     45      -3.1272      2.00000
     46      -3.0037      2.00000
     47      -2.9934      2.00000
     48      -2.9406      2.00000
     49      -2.7264      2.00000
     50      -2.6536      2.00000
     51      -2.6488      2.00000
     52      -2.5954      2.00000
     53      -2.4964      2.00000
     54      -2.3993      2.00000
     55      -1.5713      2.00000
     56      -1.3310      2.00000
     57      -1.1293      2.00000
     58      -1.1273      2.00000
     59      -0.9899      2.00000
     60      -0.8292      2.00000
     61      -0.8152      2.00000
     62      -0.7052      2.00000
     63      -0.6044      2.00000
     64      -0.5863      2.00000
     65      -0.5005      2.00000
     66      -0.4021      2.00000
     67      -0.3847      2.00000
     68      -0.2648      2.00000
     69      -0.1701      2.00000
     70      -0.1022      2.00000
     71      -0.0704      2.00000
     72       0.0497      2.00000
     73       1.7625      2.00000
     74       1.8569      2.00000
     75       1.9504      2.00000
     76       2.0099      2.00000
     77       2.0422      2.00000
     78       2.1491      2.00000
     79       4.0992      0.00000
     80       4.3034      0.00000
     81       4.4592      0.00000
     82       4.4966      0.00000
     83       4.7031      0.00000
     84       4.9186      0.00000
     85       5.1444      0.00000
     86       5.3150      0.00000
     87       5.3869      0.00000
     88       5.4086      0.00000
     89       5.4848      0.00000
     90       5.5278      0.00000
     91       5.5895      0.00000
     92       5.6324      0.00000
     93       5.6704      0.00000
     94       5.6950      0.00000
     95       5.7837      0.00000
     96       5.8641      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4740      2.00000
      2     -59.3680      2.00000
      3     -59.2772      2.00000
      4     -59.2482      2.00000
      5     -59.1848      2.00000
      6     -59.0962      2.00000
      7     -28.3529      2.00000
      8     -28.3003      2.00000
      9     -28.2505      2.00000
     10     -28.1981      2.00000
     11     -28.1591      2.00000
     12     -28.1384      2.00000
     13     -28.1242      2.00000
     14     -28.1064      2.00000
     15     -28.0747      2.00000
     16     -28.0670      2.00000
     17     -28.0355      2.00000
     18     -28.0144      2.00000
     19     -27.9757      2.00000
     20     -27.9440      2.00000
     21     -27.9264      2.00000
     22     -27.9130      2.00000
     23     -27.8519      2.00000
     24     -27.7639      2.00000
     25     -12.0336      2.00000
     26     -11.9227      2.00000
     27     -11.8370      2.00000
     28     -11.7559      2.00000
     29     -11.7224      2.00000
     30     -11.6975      2.00000
     31     -11.6245      2.00000
     32     -11.5722      2.00000
     33     -11.4916      2.00000
     34     -11.4320      2.00000
     35     -11.3983      2.00000
     36     -11.2822      2.00000
     37      -4.2140      2.00000
     38      -4.1435      2.00000
     39      -4.0534      2.00000
     40      -3.9588      2.00000
     41      -3.8908      2.00000
     42      -3.8089      2.00000
     43      -3.5752      2.00000
     44      -3.5114      2.00000
     45      -3.4153      2.00000
     46      -3.3260      2.00000
     47      -3.1590      2.00000
     48      -3.1550      2.00000
     49      -3.0765      2.00000
     50      -2.9131      2.00000
     51      -2.7459      2.00000
     52      -2.7435      2.00000
     53      -2.5782      2.00000
     54      -2.3702      2.00000
     55      -1.6100      2.00000
     56      -1.3721      2.00000
     57      -1.2347      2.00000
     58      -1.1586      2.00000
     59      -1.1143      2.00000
     60      -1.0238      2.00000
     61      -0.9639      2.00000
     62      -0.8951      2.00000
     63      -0.7906      2.00000
     64      -0.7843      2.00000
     65      -0.6914      2.00000
     66      -0.5591      2.00000
     67      -0.4975      2.00000
     68      -0.3666      2.00000
     69      -0.2679      2.00000
     70      -0.1974      2.00000
     71      -0.1641      2.00000
     72      -0.0356      2.00000
     73       1.6404      2.00000
     74       1.7367      2.00000
     75       1.8301      2.00000
     76       1.8876      2.00000
     77       1.9218      2.00000
     78       2.0289      2.00000
     79       4.3999      0.00000
     80       4.5786      0.00000
     81       4.7341      0.00000
     82       4.7637      0.00000
     83       4.8907      0.00000
     84       5.0829      0.00000
     85       5.2373      0.00000
     86       5.4128      0.00000
     87       5.5105      0.00000
     88       5.5369      0.00000
     89       5.6471      0.00000
     90       5.7754      0.00000
     91       5.7872      0.00000
     92       5.8833      0.00000
     93       5.9649      0.00000
     94       6.0444      0.00000
     95       6.0460      0.00000
     96       6.1316      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4729      2.00000
      2     -59.3669      2.00000
      3     -59.2761      2.00000
      4     -59.2472      2.00000
      5     -59.1837      2.00000
      6     -59.0951      2.00000
      7     -28.3453      2.00000
      8     -28.3276      2.00000
      9     -28.2428      2.00000
     10     -28.2255      2.00000
     11     -28.1515      2.00000
     12     -28.1453      2.00000
     13     -28.1339      2.00000
     14     -28.1166      2.00000
     15     -28.1020      2.00000
     16     -28.0593      2.00000
     17     -28.0424      2.00000
     18     -28.0419      2.00000
     19     -27.9681      2.00000
     20     -27.9538      2.00000
     21     -27.9509      2.00000
     22     -27.9199      2.00000
     23     -27.8588      2.00000
     24     -27.7708      2.00000
     25     -11.7955      2.00000
     26     -11.6934      2.00000
     27     -11.6174      2.00000
     28     -11.5707      2.00000
     29     -11.5158      2.00000
     30     -11.4973      2.00000
     31     -11.4738      2.00000
     32     -11.4096      2.00000
     33     -11.3544      2.00000
     34     -11.3126      2.00000
     35     -11.2803      2.00000
     36     -11.1760      2.00000
     37      -4.6505      2.00000
     38      -4.5636      2.00000
     39      -4.4758      2.00000
     40      -4.3803      2.00000
     41      -4.3329      2.00000
     42      -4.2341      2.00000
     43      -3.8907      2.00000
     44      -3.8062      2.00000
     45      -3.7208      2.00000
     46      -3.6214      2.00000
     47      -3.5364      2.00000
     48      -3.4374      2.00000
     49      -2.9764      2.00000
     50      -2.8001      2.00000
     51      -2.6449      2.00000
     52      -2.5471      2.00000
     53      -2.4739      2.00000
     54      -2.2567      2.00000
     55      -1.5820      2.00000
     56      -1.3974      2.00000
     57      -1.3137      2.00000
     58      -1.2059      2.00000
     59      -1.1680      2.00000
     60      -1.1591      2.00000
     61      -1.0565      2.00000
     62      -1.0307      2.00000
     63      -0.9285      2.00000
     64      -0.9123      2.00000
     65      -0.8248      2.00000
     66      -0.6703      2.00000
     67      -0.5826      2.00000
     68      -0.4447      2.00000
     69      -0.3421      2.00000
     70      -0.2696      2.00000
     71      -0.2350      2.00000
     72      -0.1004      2.00000
     73       1.5947      2.00000
     74       1.6930      2.00000
     75       1.7863      2.00000
     76       1.8470      2.00000
     77       1.8786      2.00000
     78       1.9899      2.00000
     79       4.6039      0.00000
     80       4.7489      0.00000
     81       4.8672      0.00000
     82       4.9936      0.00000
     83       5.0007      0.00000
     84       5.2292      0.00000
     85       5.2861      0.00000
     86       5.4889      0.00000
     87       5.5874      0.00000
     88       5.6014      0.00000
     89       5.7118      0.00000
     90       5.8361      0.00000
     91       5.9958      0.00000
     92       6.0939      0.00000
     93       6.1582      0.00000
     94       6.2374      0.00000
     95       6.3239      0.00000
     96       6.3540      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4723      2.00000
      2     -59.3663      2.00000
      3     -59.2755      2.00000
      4     -59.2466      2.00000
      5     -59.1831      2.00000
      6     -59.0945      2.00000
      7     -28.3421      2.00000
      8     -28.3412      2.00000
      9     -28.2401      2.00000
     10     -28.2387      2.00000
     11     -28.1489      2.00000
     12     -28.1484      2.00000
     13     -28.1474      2.00000
     14     -28.1166      2.00000
     15     -28.1125      2.00000
     16     -28.0564      2.00000
     17     -28.0553      2.00000
     18     -28.0460      2.00000
     19     -27.9684      2.00000
     20     -27.9640      2.00000
     21     -27.9546      2.00000
     22     -27.9235      2.00000
     23     -27.8625      2.00000
     24     -27.7745      2.00000
     25     -11.6555      2.00000
     26     -11.5613      2.00000
     27     -11.5081      2.00000
     28     -11.4649      2.00000
     29     -11.4231      2.00000
     30     -11.3739      2.00000
     31     -11.3686      2.00000
     32     -11.3287      2.00000
     33     -11.2631      2.00000
     34     -11.2455      2.00000
     35     -11.2091      2.00000
     36     -11.1174      2.00000
     37      -4.8900      2.00000
     38      -4.8015      2.00000
     39      -4.7137      2.00000
     40      -4.6181      2.00000
     41      -4.5748      2.00000
     42      -4.4730      2.00000
     43      -4.0810      2.00000
     44      -3.9908      2.00000
     45      -3.9037      2.00000
     46      -3.8021      2.00000
     47      -3.7372      2.00000
     48      -3.6299      2.00000
     49      -2.8357      2.00000
     50      -2.6838      2.00000
     51      -2.5565      2.00000
     52      -2.4422      2.00000
     53      -2.4113      2.00000
     54      -2.2041      2.00000
     55      -1.5454      2.00000
     56      -1.4341      2.00000
     57      -1.3322      2.00000
     58      -1.2672      2.00000
     59      -1.2241      2.00000
     60      -1.1732      2.00000
     61      -1.1129      2.00000
     62      -1.0846      2.00000
     63      -0.9946      2.00000
     64      -0.9856      2.00000
     65      -0.8939      2.00000
     66      -0.7300      2.00000
     67      -0.6279      2.00000
     68      -0.4864      2.00000
     69      -0.3816      2.00000
     70      -0.3074      2.00000
     71      -0.2726      2.00000
     72      -0.1345      2.00000
     73       1.5956      2.00000
     74       1.6907      2.00000
     75       1.7841      2.00000
     76       1.8519      2.00000
     77       1.8764      2.00000
     78       1.9914      2.00000
     79       4.6127      0.00000
     80       4.7581      0.00000
     81       4.8795      0.00000
     82       5.0206      0.00000
     83       5.0629      0.00000
     84       5.3061      0.00000
     85       5.3184      0.00000
     86       5.6011      0.00000
     87       5.6181      0.00000
     88       5.6895      0.00000
     89       5.7843      0.00000
     90       5.9105      0.00000
     91       6.0069      0.00000
     92       6.1946      0.00000
     93       6.3024      0.00000
     94       6.3423      0.00000
     95       6.4066      0.00000
     96       6.4512      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4790      2.00000
      2     -59.3730      2.00000
      3     -59.2822      2.00000
      4     -59.2533      2.00000
      5     -59.1899      2.00000
      6     -59.1012      2.00000
      7     -28.3879      2.00000
      8     -28.2858      2.00000
      9     -28.1944      2.00000
     10     -28.1696      2.00000
     11     -28.1591      2.00000
     12     -28.1078      2.00000
     13     -28.1023      2.00000
     14     -28.0669      2.00000
     15     -28.0110      2.00000
     16     -28.0048      2.00000
     17     -27.9754      2.00000
     18     -27.9442      2.00000
     19     -27.9134      2.00000
     20     -27.8834      2.00000
     21     -27.8824      2.00000
     22     -27.8213      2.00000
     23     -27.7953      2.00000
     24     -27.7333      2.00000
     25     -12.9086      2.00000
     26     -12.7824      2.00000
     27     -12.6878      2.00000
     28     -12.5878      2.00000
     29     -12.5753      2.00000
     30     -12.4387      2.00000
     31     -12.2304      2.00000
     32     -12.0787      2.00000
     33     -11.9675      2.00000
     34     -11.9017      2.00000
     35     -11.8557      2.00000
     36     -11.7146      2.00000
     37      -4.4935      2.00000
     38      -4.2616      2.00000
     39      -3.9833      2.00000
     40      -3.7388      2.00000
     41      -3.6397      2.00000
     42      -3.2773      2.00000
     43      -2.4254      2.00000
     44      -1.9995      2.00000
     45      -1.8970      2.00000
     46      -1.8012      2.00000
     47      -1.7269      2.00000
     48      -1.6449      2.00000
     49      -1.6351      2.00000
     50      -1.6241      2.00000
     51      -1.5262      2.00000
     52      -1.5045      2.00000
     53      -1.2665      2.00000
     54      -1.0847      2.00000
     55      -0.9480      2.00000
     56      -0.8356      2.00000
     57      -0.7307      2.00000
     58      -0.7188      2.00000
     59      -0.6301      2.00000
     60      -0.5309      2.00000
     61      -0.2687      2.00000
     62      -0.2096      2.00000
     63      -0.1765      2.00000
     64      -0.0990      2.00000
     65      -0.0778      2.00000
     66      -0.0050      2.00000
     67       0.0094      2.00000
     68       0.0157      2.00000
     69       0.0222      2.00000
     70       0.0975      2.00000
     71       0.1397      2.00000
     72       0.1886      2.00000
     73       2.1529      2.00000
     74       2.3028      2.00000
     75       2.4005      2.00000
     76       2.4136      2.00000
     77       2.4985      2.00000
     78       2.6144      2.00000
     79       3.8979      0.00000
     80       4.1024      0.00000
     81       4.1560      0.00000
     82       4.2694      0.00000
     83       4.4509      0.00000
     84       4.6386      0.00000
     85       4.8194      0.00000
     86       4.8995      0.00000
     87       4.9864      0.00000
     88       5.0694      0.00000
     89       5.0900      0.00000
     90       5.1049      0.00000
     91       5.1669      0.00000
     92       5.1716      0.00000
     93       5.2275      0.00000
     94       5.2552      0.00000
     95       5.3461      0.00000
     96       5.4448      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4775      2.00000
      2     -59.3715      2.00000
      3     -59.2807      2.00000
      4     -59.2518      2.00000
      5     -59.1883      2.00000
      6     -59.0997      2.00000
      7     -28.3774      2.00000
      8     -28.2752      2.00000
      9     -28.2069      2.00000
     10     -28.1838      2.00000
     11     -28.1486      2.00000
     12     -28.1198      2.00000
     13     -28.1043      2.00000
     14     -28.0917      2.00000
     15     -28.0168      2.00000
     16     -28.0128      2.00000
     17     -28.0004      2.00000
     18     -27.9814      2.00000
     19     -27.9253      2.00000
     20     -27.9207      2.00000
     21     -27.8944      2.00000
     22     -27.8333      2.00000
     23     -27.8327      2.00000
     24     -27.7453      2.00000
     25     -12.6727      2.00000
     26     -12.5491      2.00000
     27     -12.4560      2.00000
     28     -12.3583      2.00000
     29     -12.3430      2.00000
     30     -12.2130      2.00000
     31     -12.0844      2.00000
     32     -11.9417      2.00000
     33     -11.8367      2.00000
     34     -11.7718      2.00000
     35     -11.7291      2.00000
     36     -11.5934      2.00000
     37      -4.2162      2.00000
     38      -3.9959      2.00000
     39      -3.7384      2.00000
     40      -3.4697      2.00000
     41      -3.4162      2.00000
     42      -3.0680      2.00000
     43      -2.5687      2.00000
     44      -2.4975      2.00000
     45      -2.4621      2.00000
     46      -2.3715      2.00000
     47      -2.2758      2.00000
     48      -2.2744      2.00000
     49      -2.1620      2.00000
     50      -2.1015      2.00000
     51      -1.9018      2.00000
     52      -1.8933      2.00000
     53      -1.7768      2.00000
     54      -1.6249      2.00000
     55      -1.3961      2.00000
     56      -1.2414      2.00000
     57      -1.1301      2.00000
     58      -1.1173      2.00000
     59      -0.9926      2.00000
     60      -0.8214      2.00000
     61      -0.4905      2.00000
     62      -0.4604      2.00000
     63      -0.3833      2.00000
     64      -0.3167      2.00000
     65      -0.2846      2.00000
     66      -0.2391      2.00000
     67      -0.2168      2.00000
     68      -0.1882      2.00000
     69      -0.1655      2.00000
     70      -0.1139      2.00000
     71      -0.0442      2.00000
     72       0.0075      2.00000
     73       2.1181      2.00000
     74       2.2078      2.00000
     75       2.3016      2.00000
     76       2.3568      2.00000
     77       2.3932      2.00000
     78       2.4929      2.00000
     79       3.7471      0.00000
     80       3.9671      0.00000
     81       4.0795      0.00000
     82       4.1760      0.00000
     83       4.3981      0.00000
     84       4.6104      0.00000
     85       4.9387      0.00000
     86       5.0467      0.00000
     87       5.1262      0.00000
     88       5.1974      0.00000
     89       5.1994      0.00000
     90       5.2900      0.00000
     91       5.2948      0.00000
     92       5.3572      0.00000
     93       5.3846      0.00000
     94       5.4621      0.00000
     95       5.5534      0.00000
     96       5.6464      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4759      2.00000
      2     -59.3699      2.00000
      3     -59.2791      2.00000
      4     -59.2501      2.00000
      5     -59.1867      2.00000
      6     -59.0981      2.00000
      7     -28.3661      2.00000
      8     -28.2638      2.00000
      9     -28.2458      2.00000
     10     -28.1724      2.00000
     11     -28.1434      2.00000
     12     -28.1374      2.00000
     13     -28.1326      2.00000
     14     -28.0803      2.00000
     15     -28.0519      2.00000
     16     -28.0296      2.00000
     17     -28.0204      2.00000
     18     -27.9890      2.00000
     19     -27.9598      2.00000
     20     -27.9382      2.00000
     21     -27.9072      2.00000
     22     -27.8718      2.00000
     23     -27.8461      2.00000
     24     -27.7581      2.00000
     25     -12.3994      2.00000
     26     -12.2798      2.00000
     27     -12.1891      2.00000
     28     -12.0953      2.00000
     29     -12.0754      2.00000
     30     -11.9625      2.00000
     31     -11.9086      2.00000
     32     -11.7846      2.00000
     33     -11.6869      2.00000
     34     -11.6233      2.00000
     35     -11.5844      2.00000
     36     -11.4559      2.00000
     37      -3.9348      2.00000
     38      -3.7345      2.00000
     39      -3.5197      2.00000
     40      -3.3073      2.00000
     41      -3.2181      2.00000
     42      -3.1607      2.00000
     43      -3.1108      2.00000
     44      -3.0251      2.00000
     45      -2.9270      2.00000
     46      -2.8751      2.00000
     47      -2.8580      2.00000
     48      -2.7791      2.00000
     49      -2.6075      2.00000
     50      -2.4949      2.00000
     51      -2.4057      2.00000
     52      -2.3847      2.00000
     53      -2.3045      2.00000
     54      -2.1853      2.00000
     55      -1.6850      2.00000
     56      -1.4877      2.00000
     57      -1.3294      2.00000
     58      -1.3199      2.00000
     59      -1.1886      2.00000
     60      -1.0240      2.00000
     61      -0.7541      2.00000
     62      -0.6961      2.00000
     63      -0.6223      2.00000
     64      -0.5474      2.00000
     65      -0.5103      2.00000
     66      -0.4848      2.00000
     67      -0.4412      2.00000
     68      -0.4032      2.00000
     69      -0.3787      2.00000
     70      -0.3264      2.00000
     71      -0.2573      2.00000
     72      -0.1751      2.00000
     73       2.0031      2.00000
     74       2.0939      2.00000
     75       2.1870      2.00000
     76       2.2522      2.00000
     77       2.2790      2.00000
     78       2.3864      2.00000
     79       3.8117      0.00000
     80       4.0325      0.00000
     81       4.1951      0.00000
     82       4.2528      0.00000
     83       4.4910      0.00000
     84       4.7253      0.00000
     85       5.0769      0.00000
     86       5.2333      0.00000
     87       5.3285      0.00000
     88       5.3342      0.00000
     89       5.4310      0.00000
     90       5.4890      0.00000
     91       5.5489      0.00000
     92       5.6386      0.00000
     93       5.6609      0.00000
     94       5.7419      0.00000
     95       5.8257      0.00000
     96       5.9099      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4743      2.00000
      2     -59.3683      2.00000
      3     -59.2775      2.00000
      4     -59.2486      2.00000
      5     -59.1852      2.00000
      6     -59.0965      2.00000
      7     -28.3555      2.00000
      8     -28.2822      2.00000
      9     -28.2532      2.00000
     10     -28.1799      2.00000
     11     -28.1618      2.00000
     12     -28.1447      2.00000
     13     -28.1268      2.00000
     14     -28.0883      2.00000
     15     -28.0697      2.00000
     16     -28.0566      2.00000
     17     -28.0418      2.00000
     18     -27.9963      2.00000
     19     -27.9784      2.00000
     20     -27.9504      2.00000
     21     -27.9193      2.00000
     22     -27.9082      2.00000
     23     -27.8583      2.00000
     24     -27.7703      2.00000
     25     -12.1150      2.00000
     26     -12.0014      2.00000
     27     -11.9142      2.00000
     28     -11.8282      2.00000
     29     -11.7998      2.00000
     30     -11.7513      2.00000
     31     -11.6867      2.00000
     32     -11.6205      2.00000
     33     -11.5332      2.00000
     34     -11.4722      2.00000
     35     -11.4371      2.00000
     36     -11.3177      2.00000
     37      -3.9255      2.00000
     38      -3.8566      2.00000
     39      -3.7697      2.00000
     40      -3.6735      2.00000
     41      -3.5746      2.00000
     42      -3.5196      2.00000
     43      -3.4423      2.00000
     44      -3.3538      2.00000
     45      -3.2495      2.00000
     46      -3.1595      2.00000
     47      -3.1061      2.00000
     48      -2.9083      2.00000
     49      -2.9047      2.00000
     50      -2.8260      2.00000
     51      -2.8015      2.00000
     52      -2.6983      2.00000
     53      -2.5782      2.00000
     54      -2.4142      2.00000
     55      -1.7862      2.00000
     56      -1.5789      2.00000
     57      -1.4451      2.00000
     58      -1.3923      2.00000
     59      -1.3243      2.00000
     60      -1.1717      2.00000
     61      -0.9905      2.00000
     62      -0.9128      2.00000
     63      -0.8402      2.00000
     64      -0.7614      2.00000
     65      -0.7148      2.00000
     66      -0.6972      2.00000
     67      -0.6479      2.00000
     68      -0.5991      2.00000
     69      -0.5821      2.00000
     70      -0.5230      2.00000
     71      -0.4562      2.00000
     72      -0.3517      2.00000
     73       1.9088      2.00000
     74       2.0019      2.00000
     75       2.0953      2.00000
     76       2.1569      2.00000
     77       2.1871      2.00000
     78       2.2945      2.00000
     79       4.0792      0.00000
     80       4.2831      0.00000
     81       4.4798      0.00000
     82       4.4850      0.00000
     83       4.7100      0.00000
     84       4.9492      0.00000
     85       5.2087      0.00000
     86       5.3836      0.00000
     87       5.4675      0.00000
     88       5.4916      0.00000
     89       5.5943      0.00000
     90       5.7260      0.00000
     91       5.8377      0.00000
     92       5.9339      0.00000
     93       6.0348      0.00000
     94       6.0635      0.00000
     95       6.1274      0.00000
     96       6.2306      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4731      2.00000
      2     -59.3671      2.00000
      3     -59.2763      2.00000
      4     -59.2474      2.00000
      5     -59.1839      2.00000
      6     -59.0953      2.00000
      7     -28.3469      2.00000
      8     -28.3114      2.00000
      9     -28.2445      2.00000
     10     -28.2093      2.00000
     11     -28.1547      2.00000
     12     -28.1531      2.00000
     13     -28.1182      2.00000
     14     -28.1176      2.00000
     15     -28.0859      2.00000
     16     -28.0610      2.00000
     17     -28.0518      2.00000
     18     -28.0256      2.00000
     19     -27.9697      2.00000
     20     -27.9603      2.00000
     21     -27.9376      2.00000
     22     -27.9292      2.00000
     23     -27.8683      2.00000
     24     -27.7802      2.00000
     25     -11.8557      2.00000
     26     -11.7504      2.00000
     27     -11.6702      2.00000
     28     -11.6124      2.00000
     29     -11.5620      2.00000
     30     -11.5527      2.00000
     31     -11.5066      2.00000
     32     -11.4468      2.00000
     33     -11.3882      2.00000
     34     -11.3390      2.00000
     35     -11.3063      2.00000
     36     -11.1982      2.00000
     37      -4.3709      2.00000
     38      -4.2928      2.00000
     39      -4.2035      2.00000
     40      -4.1092      2.00000
     41      -4.0553      2.00000
     42      -3.9636      2.00000
     43      -3.7000      2.00000
     44      -3.6260      2.00000
     45      -3.5424      2.00000
     46      -3.4467      2.00000
     47      -3.3367      2.00000
     48      -3.2575      2.00000
     49      -3.0260      2.00000
     50      -2.8401      2.00000
     51      -2.6790      2.00000
     52      -2.5977      2.00000
     53      -2.5058      2.00000
     54      -2.2881      2.00000
     55      -1.7856      2.00000
     56      -1.6240      2.00000
     57      -1.5235      2.00000
     58      -1.4215      2.00000
     59      -1.4138      2.00000
     60      -1.2699      2.00000
     61      -1.1779      2.00000
     62      -1.0866      2.00000
     63      -1.0066      2.00000
     64      -0.9300      2.00000
     65      -0.8719      2.00000
     66      -0.8602      2.00000
     67      -0.8151      2.00000
     68      -0.7491      2.00000
     69      -0.7418      2.00000
     70      -0.6839      2.00000
     71      -0.6106      2.00000
     72      -0.5038      2.00000
     73       1.8692      2.00000
     74       1.9668      2.00000
     75       2.0602      2.00000
     76       2.1187      2.00000
     77       2.1521      2.00000
     78       2.2614      2.00000
     79       4.4453      0.00000
     80       4.6254      0.00000
     81       4.7945      0.00000
     82       4.8525      0.00000
     83       4.9813      0.00000
     84       5.1855      0.00000
     85       5.3441      0.00000
     86       5.4782      0.00000
     87       5.5827      0.00000
     88       5.6037      0.00000
     89       5.6899      0.00000
     90       5.8479      0.00000
     91       5.9206      0.00000
     92       6.0400      0.00000
     93       6.1401      0.00000
     94       6.1714      0.00000
     95       6.2343      0.00000
     96       6.3638      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4723      2.00000
      2     -59.3663      2.00000
      3     -59.2755      2.00000
      4     -59.2466      2.00000
      5     -59.1831      2.00000
      6     -59.0945      2.00000
      7     -28.3413      2.00000
      8     -28.3303      2.00000
      9     -28.2388      2.00000
     10     -28.2282      2.00000
     11     -28.1611      2.00000
     12     -28.1474      2.00000
     13     -28.1366      2.00000
     14     -28.1125      2.00000
     15     -28.1047      2.00000
     16     -28.0582      2.00000
     17     -28.0553      2.00000
     18     -28.0446      2.00000
     19     -27.9668      2.00000
     20     -27.9640      2.00000
     21     -27.9565      2.00000
     22     -27.9357      2.00000
     23     -27.8747      2.00000
     24     -27.7867      2.00000
     25     -11.6674      2.00000
     26     -11.5710      2.00000
     27     -11.5141      2.00000
     28     -11.4713      2.00000
     29     -11.4257      2.00000
     30     -11.3804      2.00000
     31     -11.3775      2.00000
     32     -11.3309      2.00000
     33     -11.2660      2.00000
     34     -11.2465      2.00000
     35     -11.2098      2.00000
     36     -11.1167      2.00000
     37      -4.6959      2.00000
     38      -4.6093      2.00000
     39      -4.5213      2.00000
     40      -4.4262      2.00000
     41      -4.3805      2.00000
     42      -4.2810      2.00000
     43      -3.9586      2.00000
     44      -3.8750      2.00000
     45      -3.7898      2.00000
     46      -3.6899      2.00000
     47      -3.6192      2.00000
     48      -3.5199      2.00000
     49      -2.8539      2.00000
     50      -2.6974      2.00000
     51      -2.5642      2.00000
     52      -2.4470      2.00000
     53      -2.4126      2.00000
     54      -2.2031      2.00000
     55      -1.7565      2.00000
     56      -1.6634      2.00000
     57      -1.5621      2.00000
     58      -1.4620      2.00000
     59      -1.4318      2.00000
     60      -1.3241      2.00000
     61      -1.3007      2.00000
     62      -1.2027      2.00000
     63      -1.1034      2.00000
     64      -1.0466      2.00000
     65      -0.9628      2.00000
     66      -0.9579      2.00000
     67      -0.9299      2.00000
     68      -0.8404      2.00000
     69      -0.8393      2.00000
     70      -0.7881      2.00000
     71      -0.7017      2.00000
     72      -0.6154      2.00000
     73       1.8727      2.00000
     74       1.9761      2.00000
     75       2.0696      2.00000
     76       2.1313      2.00000
     77       2.1627      2.00000
     78       2.2793      2.00000
     79       4.7503      0.00000
     80       4.8975      0.00000
     81       5.0272      0.00000
     82       5.1769      0.00000
     83       5.1823      0.00000
     84       5.3434      0.00000
     85       5.4775      0.00000
     86       5.5456      0.00000
     87       5.6354      0.00000
     88       5.7313      0.00000
     89       5.7368      0.00000
     90       5.8846      0.00000
     91       5.9099      0.00000
     92       6.0392      0.00000
     93       6.1484      0.00000
     94       6.1755      0.00000
     95       6.2316      0.00000
     96       6.2538      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4720      2.00000
      2     -59.3660      2.00000
      3     -59.2752      2.00000
      4     -59.2463      2.00000
      5     -59.1829      2.00000
      6     -59.0942      2.00000
      7     -28.3393      2.00000
      8     -28.3369      2.00000
      9     -28.2368      2.00000
     10     -28.2348      2.00000
     11     -28.1633      2.00000
     12     -28.1455      2.00000
     13     -28.1432      2.00000
     14     -28.1113      2.00000
     15     -28.1106      2.00000
     16     -28.0605      2.00000
     17     -28.0533      2.00000
     18     -28.0512      2.00000
     19     -27.9690      2.00000
     20     -27.9631      2.00000
     21     -27.9620      2.00000
     22     -27.9379      2.00000
     23     -27.8770      2.00000
     24     -27.7889      2.00000
     25     -11.5967      2.00000
     26     -11.5054      2.00000
     27     -11.4661      2.00000
     28     -11.4164      2.00000
     29     -11.3847      2.00000
     30     -11.3245      2.00000
     31     -11.3136      2.00000
     32     -11.2912      2.00000
     33     -11.2226      2.00000
     34     -11.2131      2.00000
     35     -11.1705      2.00000
     36     -11.0873      2.00000
     37      -4.8108      2.00000
     38      -4.7229      2.00000
     39      -4.6350      2.00000
     40      -4.5397      2.00000
     41      -4.4956      2.00000
     42      -4.3945      2.00000
     43      -4.0528      2.00000
     44      -3.9665      2.00000
     45      -3.8803      2.00000
     46      -3.7796      2.00000
     47      -3.7173      2.00000
     48      -3.6138      2.00000
     49      -2.7806      2.00000
     50      -2.6371      2.00000
     51      -2.5172      2.00000
     52      -2.3958      2.00000
     53      -2.3800      2.00000
     54      -2.1771      2.00000
     55      -1.7432      2.00000
     56      -1.6755      2.00000
     57      -1.5746      2.00000
     58      -1.4758      2.00000
     59      -1.4339      2.00000
     60      -1.3465      2.00000
     61      -1.3388      2.00000
     62      -1.2462      2.00000
     63      -1.1296      2.00000
     64      -1.0930      2.00000
     65      -0.9979      2.00000
     66      -0.9911      2.00000
     67      -0.9605      2.00000
     68      -0.8784      2.00000
     69      -0.8714      2.00000
     70      -0.8197      2.00000
     71      -0.7281      2.00000
     72      -0.6608      2.00000
     73       1.8827      2.00000
     74       1.9871      2.00000
     75       2.0808      2.00000
     76       2.1457      2.00000
     77       2.1744      2.00000
     78       2.2945      2.00000
     79       4.8378      0.00000
     80       4.9671      0.00000
     81       5.0881      0.00000
     82       5.2411      0.00000
     83       5.3058      0.00000
     84       5.4260      0.00000
     85       5.5447      0.00000
     86       5.5915      0.00000
     87       5.6658      0.00000
     88       5.7720      0.00000
     89       5.8209      0.00000
     90       5.8650      0.00000
     91       5.9578      0.00000
     92       6.0845      0.00000
     93       6.1148      0.00000
     94       6.2054      0.00000
     95       6.2629      0.00000
     96       6.3478      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4760      2.00000
      2     -59.3700      2.00000
      3     -59.2792      2.00000
      4     -59.2503      2.00000
      5     -59.1869      2.00000
      6     -59.0982      2.00000
      7     -28.3672      2.00000
      8     -28.2649      2.00000
      9     -28.2387      2.00000
     10     -28.1735      2.00000
     11     -28.1384      2.00000
     12     -28.1363      2.00000
     13     -28.1349      2.00000
     14     -28.0814      2.00000
     15     -28.0447      2.00000
     16     -28.0320      2.00000
     17     -28.0133      2.00000
     18     -27.9901      2.00000
     19     -27.9527      2.00000
     20     -27.9405      2.00000
     21     -27.9095      2.00000
     22     -27.8647      2.00000
     23     -27.8485      2.00000
     24     -27.7604      2.00000
     25     -12.4268      2.00000
     26     -12.3067      2.00000
     27     -12.2157      2.00000
     28     -12.1214      2.00000
     29     -12.1021      2.00000
     30     -11.9862      2.00000
     31     -11.9269      2.00000
     32     -11.7998      2.00000
     33     -11.7013      2.00000
     34     -11.6376      2.00000
     35     -11.5982      2.00000
     36     -11.4689      2.00000
     37      -3.9464      2.00000
     38      -3.7404      2.00000
     39      -3.5101      2.00000
     40      -3.2252      2.00000
     41      -3.2005      2.00000
     42      -3.0827      2.00000
     43      -2.9940      2.00000
     44      -2.9143      2.00000
     45      -2.8430      2.00000
     46      -2.7921      2.00000
     47      -2.7920      2.00000
     48      -2.6738      2.00000
     49      -2.5835      2.00000
     50      -2.3740      2.00000
     51      -2.2963      2.00000
     52      -2.2466      2.00000
     53      -2.1856      2.00000
     54      -2.0644      2.00000
     55      -1.7586      2.00000
     56      -1.5839      2.00000
     57      -1.4444      2.00000
     58      -1.4381      2.00000
     59      -1.3060      2.00000
     60      -1.1428      2.00000
     61      -0.8190      2.00000
     62      -0.7310      2.00000
     63      -0.6882      2.00000
     64      -0.6351      2.00000
     65      -0.5401      2.00000
     66      -0.5255      2.00000
     67      -0.5140      2.00000
     68      -0.4466      2.00000
     69      -0.4215      2.00000
     70      -0.3857      2.00000
     71      -0.3089      2.00000
     72      -0.1566      2.00000
     73       2.1103      2.00000
     74       2.2018      2.00000
     75       2.2941      2.00000
     76       2.3625      2.00000
     77       2.3865      2.00000
     78       2.4953      2.00000
     79       3.6758      0.00000
     80       3.9061      0.00000
     81       4.0757      0.00000
     82       4.1411      0.00000
     83       4.3935      0.00000
     84       4.6355      0.00000
     85       5.0457      0.00000
     86       5.1941      0.00000
     87       5.2963      0.00000
     88       5.2963      0.00000
     89       5.3952      0.00000
     90       5.4710      0.00000
     91       5.5063      0.00000
     92       5.6304      0.00000
     93       5.6696      0.00000
     94       5.7589      0.00000
     95       5.8372      0.00000
     96       5.9285      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4745      2.00000
      2     -59.3685      2.00000
      3     -59.2777      2.00000
      4     -59.2488      2.00000
      5     -59.1854      2.00000
      6     -59.0967      2.00000
      7     -28.3570      2.00000
      8     -28.2694      2.00000
      9     -28.2546      2.00000
     10     -28.1671      2.00000
     11     -28.1632      2.00000
     12     -28.1512      2.00000
     13     -28.1282      2.00000
     14     -28.0755      2.00000
     15     -28.0711      2.00000
     16     -28.0483      2.00000
     17     -28.0439      2.00000
     18     -27.9835      2.00000
     19     -27.9798      2.00000
     20     -27.9569      2.00000
     21     -27.9258      2.00000
     22     -27.8954      2.00000
     23     -27.8648      2.00000
     24     -27.7768      2.00000
     25     -12.1579      2.00000
     26     -12.0431      2.00000
     27     -11.9552      2.00000
     28     -11.8673      2.00000
     29     -11.8408      2.00000
     30     -11.7793      2.00000
     31     -11.7210      2.00000
     32     -11.6443      2.00000
     33     -11.5547      2.00000
     34     -11.4932      2.00000
     35     -11.4573      2.00000
     36     -11.3364      2.00000
     37      -3.7781      2.00000
     38      -3.6196      2.00000
     39      -3.5662      2.00000
     40      -3.4552      2.00000
     41      -3.3621      2.00000
     42      -3.3187      2.00000
     43      -3.3164      2.00000
     44      -3.2490      2.00000
     45      -3.1558      2.00000
     46      -3.0560      2.00000
     47      -2.9957      2.00000
     48      -2.8982      2.00000
     49      -2.7710      2.00000
     50      -2.6957      2.00000
     51      -2.6597      2.00000
     52      -2.6356      2.00000
     53      -2.5295      2.00000
     54      -2.4182      2.00000
     55      -1.9520      2.00000
     56      -1.7686      2.00000
     57      -1.6392      2.00000
     58      -1.6065      2.00000
     59      -1.5202      2.00000
     60      -1.3716      2.00000
     61      -1.1866      2.00000
     62      -1.0903      2.00000
     63      -0.9978      2.00000
     64      -0.9051      2.00000
     65      -0.8930      2.00000
     66      -0.8772      2.00000
     67      -0.7570      2.00000
     68      -0.7337      2.00000
     69      -0.6440      2.00000
     70      -0.6140      2.00000
     71      -0.5021      2.00000
     72      -0.3392      2.00000
     73       2.0964      2.00000
     74       2.1941      2.00000
     75       2.2867      2.00000
     76       2.3523      2.00000
     77       2.3799      2.00000
     78       2.4915      2.00000
     79       3.8128      0.00000
     80       4.0363      0.00000
     81       4.2534      0.00000
     82       4.2717      0.00000
     83       4.5373      0.00000
     84       4.8103      0.00000
     85       5.1361      0.00000
     86       5.2990      0.00000
     87       5.3876      0.00000
     88       5.3926      0.00000
     89       5.4870      0.00000
     90       5.6076      0.00000
     91       5.8926      0.00000
     92       6.0336      0.00000
     93       6.0880      0.00000
     94       6.1227      0.00000
     95       6.2093      0.00000
     96       6.2755      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4733      2.00000
      2     -59.3672      2.00000
      3     -59.2764      2.00000
      4     -59.2475      2.00000
      5     -59.1841      2.00000
      6     -59.0954      2.00000
      7     -28.3480      2.00000
      8     -28.2955      2.00000
      9     -28.2455      2.00000
     10     -28.1933      2.00000
     11     -28.1661      2.00000
     12     -28.1542      2.00000
     13     -28.1192      2.00000
     14     -28.1016      2.00000
     15     -28.0700      2.00000
     16     -28.0633      2.00000
     17     -28.0620      2.00000
     18     -28.0097      2.00000
     19     -27.9718      2.00000
     20     -27.9707      2.00000
     21     -27.9407      2.00000
     22     -27.9216      2.00000
     23     -27.8798      2.00000
     24     -27.7917      2.00000
     25     -11.8961      2.00000
     26     -11.7887      2.00000
     27     -11.7065      2.00000
     28     -11.6412      2.00000
     29     -11.5924      2.00000
     30     -11.5899      2.00000
     31     -11.5282      2.00000
     32     -11.4726      2.00000
     33     -11.4087      2.00000
     34     -11.3563      2.00000
     35     -11.3228      2.00000
     36     -11.2125      2.00000
     37      -4.0704      2.00000
     38      -4.0104      2.00000
     39      -3.9170      2.00000
     40      -3.8248      2.00000
     41      -3.7613      2.00000
     42      -3.6840      2.00000
     43      -3.5137      2.00000
     44      -3.4469      2.00000
     45      -3.3615      2.00000
     46      -3.2773      2.00000
     47      -3.1258      2.00000
     48      -3.1171      2.00000
     49      -3.0211      2.00000
     50      -2.8488      2.00000
     51      -2.7017      2.00000
     52      -2.6477      2.00000
     53      -2.5497      2.00000
     54      -2.3547      2.00000
     55      -2.0075      2.00000
     56      -1.8605      2.00000
     57      -1.7626      2.00000
     58      -1.6947      2.00000
     59      -1.6593      2.00000
     60      -1.5250      2.00000
     61      -1.5044      2.00000
     62      -1.3970      2.00000
     63      -1.3007      2.00000
     64      -1.1933      2.00000
     65      -1.1858      2.00000
     66      -1.0774      2.00000
     67      -1.0526      2.00000
     68      -0.9120      2.00000
     69      -0.8110      2.00000
     70      -0.7932      2.00000
     71      -0.6800      2.00000
     72      -0.5191      2.00000
     73       2.1124      2.00000
     74       2.2067      2.00000
     75       2.3000      2.00000
     76       2.3590      2.00000
     77       2.3918      2.00000
     78       2.4982      2.00000
     79       4.1477      0.00000
     80       4.3470      0.00000
     81       4.5523      0.00000
     82       4.5985      0.00000
     83       4.7939      0.00000
     84       5.0560      0.00000
     85       5.2136      0.00000
     86       5.3366      0.00000
     87       5.4381      0.00000
     88       5.4525      0.00000
     89       5.5350      0.00000
     90       5.6821      0.00000
     91       6.1530      0.00000
     92       6.2816      0.00000
     93       6.3591      0.00000
     94       6.4498      0.00000
     95       6.5031      0.00000
     96       6.5146      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4723      2.00000
      2     -59.3663      2.00000
      3     -59.2755      2.00000
      4     -59.2466      2.00000
      5     -59.1831      2.00000
      6     -59.0945      2.00000
      7     -28.3413      2.00000
      8     -28.3144      2.00000
      9     -28.2388      2.00000
     10     -28.2123      2.00000
     11     -28.1775      2.00000
     12     -28.1475      2.00000
     13     -28.1207      2.00000
     14     -28.1126      2.00000
     15     -28.0889      2.00000
     16     -28.0747      2.00000
     17     -28.0553      2.00000
     18     -28.0287      2.00000
     19     -27.9832      2.00000
     20     -27.9640      2.00000
     21     -27.9520      2.00000
     22     -27.9406      2.00000
     23     -27.8911      2.00000
     24     -27.8031      2.00000
     25     -11.6805      2.00000
     26     -11.5820      2.00000
     27     -11.5213      2.00000
     28     -11.4788      2.00000
     29     -11.4289      2.00000
     30     -11.3874      2.00000
     31     -11.3873      2.00000
     32     -11.3333      2.00000
     33     -11.2692      2.00000
     34     -11.2475      2.00000
     35     -11.2106      2.00000
     36     -11.1159      2.00000
     37      -4.4160      2.00000
     38      -4.3377      2.00000
     39      -4.2485      2.00000
     40      -4.1549      2.00000
     41      -4.1048      2.00000
     42      -4.0121      2.00000
     43      -3.7844      2.00000
     44      -3.7133      2.00000
     45      -3.6314      2.00000
     46      -3.5341      2.00000
     47      -3.4528      2.00000
     48      -3.3706      2.00000
     49      -2.8808      2.00000
     50      -2.7250      2.00000
     51      -2.5931      2.00000
     52      -2.4610      2.00000
     53      -2.4463      2.00000
     54      -2.2505      2.00000
     55      -2.0247      2.00000
     56      -1.9348      2.00000
     57      -1.8410      2.00000
     58      -1.7491      2.00000
     59      -1.7401      2.00000
     60      -1.7266      2.00000
     61      -1.6301      2.00000
     62      -1.5971      2.00000
     63      -1.4921      2.00000
     64      -1.4002      2.00000
     65      -1.3818      2.00000
     66      -1.2467      2.00000
     67      -1.2065      2.00000
     68      -1.0435      2.00000
     69      -0.9320      2.00000
     70      -0.9281      2.00000
     71      -0.8203      2.00000
     72      -0.6705      2.00000
     73       2.1527      2.00000
     74       2.2548      2.00000
     75       2.3483      2.00000
     76       2.4056      2.00000
     77       2.4405      2.00000
     78       2.5532      2.00000
     79       4.5836      0.00000
     80       4.7449      0.00000
     81       4.8983      0.00000
     82       5.0417      0.00000
     83       5.0626      0.00000
     84       5.1615      0.00000
     85       5.3174      0.00000
     86       5.4273      0.00000
     87       5.4796      0.00000
     88       5.4900      0.00000
     89       5.5689      0.00000
     90       5.7341      0.00000
     91       6.0139      0.00000
     92       6.1613      0.00000
     93       6.2930      0.00000
     94       6.4318      0.00000
     95       6.5207      0.00000
     96       6.5503      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4718      2.00000
      2     -59.3658      2.00000
      3     -59.2750      2.00000
      4     -59.2461      2.00000
      5     -59.1826      2.00000
      6     -59.0940      2.00000
      7     -28.3377      2.00000
      8     -28.3243      2.00000
      9     -28.2352      2.00000
     10     -28.2222      2.00000
     11     -28.1835      2.00000
     12     -28.1439      2.00000
     13     -28.1306      2.00000
     14     -28.1090      2.00000
     15     -28.0988      2.00000
     16     -28.0807      2.00000
     17     -28.0517      2.00000
     18     -28.0386      2.00000
     19     -27.9892      2.00000
     20     -27.9604      2.00000
     21     -27.9581      2.00000
     22     -27.9505      2.00000
     23     -27.8972      2.00000
     24     -27.8092      2.00000
     25     -11.5546      2.00000
     26     -11.4648      2.00000
     27     -11.4345      2.00000
     28     -11.3822      2.00000
     29     -11.3520      2.00000
     30     -11.2893      2.00000
     31     -11.2729      2.00000
     32     -11.2592      2.00000
     33     -11.1922      2.00000
     34     -11.1867      2.00000
     35     -11.1373      2.00000
     36     -11.0619      2.00000
     37      -4.6085      2.00000
     38      -4.5225      2.00000
     39      -4.4345      2.00000
     40      -4.3399      2.00000
     41      -4.2932      2.00000
     42      -4.1951      2.00000
     43      -3.9505      2.00000
     44      -3.8744      2.00000
     45      -3.7896      2.00000
     46      -3.6907      2.00000
     47      -3.6283      2.00000
     48      -3.5343      2.00000
     49      -2.7603      2.00000
     50      -2.6215      2.00000
     51      -2.5064      2.00000
     52      -2.3774      2.00000
     53      -2.3653      2.00000
     54      -2.1868      2.00000
     55      -2.0549      2.00000
     56      -1.9757      2.00000
     57      -1.9079      2.00000
     58      -1.8375      2.00000
     59      -1.7775      2.00000
     60      -1.7592      2.00000
     61      -1.7279      2.00000
     62      -1.6537      2.00000
     63      -1.5649      2.00000
     64      -1.5062      2.00000
     65      -1.4648      2.00000
     66      -1.3324      2.00000
     67      -1.2806      2.00000
     68      -1.1127      2.00000
     69      -1.0011      2.00000
     70      -0.9957      2.00000
     71      -0.8962      2.00000
     72      -0.7640      2.00000
     73       2.1919      2.00000
     74       2.3023      2.00000
     75       2.3968      2.00000
     76       2.4575      2.00000
     77       2.4912      2.00000
     78       2.6139      2.00000
     79       4.8966      0.00000
     80       5.0350      0.00000
     81       5.1368      0.00000
     82       5.2147      0.00000
     83       5.2735      0.00000
     84       5.3810      0.00000
     85       5.4490      0.00000
     86       5.4903      0.00000
     87       5.5075      0.00000
     88       5.5831      0.00000
     89       5.6296      0.00000
     90       5.7981      0.00000
     91       6.0006      0.00000
     92       6.1006      0.00000
     93       6.1946      0.00000
     94       6.2741      0.00000
     95       6.3549      0.00000
     96       6.3916      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4733      2.00000
      2     -59.3673      2.00000
      3     -59.2765      2.00000
      4     -59.2476      2.00000
      5     -59.1842      2.00000
      6     -59.0955      2.00000
      7     -28.3483      2.00000
      8     -28.2884      2.00000
      9     -28.2459      2.00000
     10     -28.1861      2.00000
     11     -28.1716      2.00000
     12     -28.1545      2.00000
     13     -28.1196      2.00000
     14     -28.0945      2.00000
     15     -28.0688      2.00000
     16     -28.0629      2.00000
     17     -28.0624      2.00000
     18     -28.0025      2.00000
     19     -27.9773      2.00000
     20     -27.9711      2.00000
     21     -27.9462      2.00000
     22     -27.9145      2.00000
     23     -27.8853      2.00000
     24     -27.7972      2.00000
     25     -11.9103      2.00000
     26     -11.8022      2.00000
     27     -11.7194      2.00000
     28     -11.6517      2.00000
     29     -11.6030      2.00000
     30     -11.6028      2.00000
     31     -11.5360      2.00000
     32     -11.4816      2.00000
     33     -11.4156      2.00000
     34     -11.3623      2.00000
     35     -11.3285      2.00000
     36     -11.2174      2.00000
     37      -3.9245      2.00000
     38      -3.8701      2.00000
     39      -3.7786      2.00000
     40      -3.6856      2.00000
     41      -3.6170      2.00000
     42      -3.5523      2.00000
     43      -3.4364      2.00000
     44      -3.3582      2.00000
     45      -3.2713      2.00000
     46      -3.2150      2.00000
     47      -3.1020      2.00000
     48      -3.0209      2.00000
     49      -2.9719      2.00000
     50      -2.8343      2.00000
     51      -2.7128      2.00000
     52      -2.6772      2.00000
     53      -2.5814      2.00000
     54      -2.4235      2.00000
     55      -2.0906      2.00000
     56      -1.9599      2.00000
     57      -1.8714      2.00000
     58      -1.8256      2.00000
     59      -1.7711      2.00000
     60      -1.6707      2.00000
     61      -1.6435      2.00000
     62      -1.5716      2.00000
     63      -1.4821      2.00000
     64      -1.3833      2.00000
     65      -1.3741      2.00000
     66      -1.2527      2.00000
     67      -1.0671      2.00000
     68      -0.9032      2.00000
     69      -0.7927      2.00000
     70      -0.7839      2.00000
     71      -0.6665      2.00000
     72      -0.5061      2.00000
     73       2.2125      2.00000
     74       2.3071      2.00000
     75       2.4003      2.00000
     76       2.4596      2.00000
     77       2.4926      2.00000
     78       2.5983      2.00000
     79       4.0032      0.00000
     80       4.2125      0.00000
     81       4.4348      0.00000
     82       4.4777      0.00000
     83       4.6973      0.00000
     84       4.9843      0.00000
     85       5.1359      0.00000
     86       5.2605      0.00000
     87       5.3672      0.00000
     88       5.3810      0.00000
     89       5.4621      0.00000
     90       5.5992      0.00000
     91       6.3274      0.00000
     92       6.3941      0.00000
     93       6.4775      0.00000
     94       6.5552      0.00000
     95       6.5634      0.00000
     96       6.6020      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4723      2.00000
      2     -59.3663      2.00000
      3     -59.2755      2.00000
      4     -59.2466      2.00000
      5     -59.1831      2.00000
      6     -59.0945      2.00000
      7     -28.3413      2.00000
      8     -28.3015      2.00000
      9     -28.2388      2.00000
     10     -28.1993      2.00000
     11     -28.1905      2.00000
     12     -28.1474      2.00000
     13     -28.1126      2.00000
     14     -28.1077      2.00000
     15     -28.0877      2.00000
     16     -28.0760      2.00000
     17     -28.0553      2.00000
     18     -28.0157      2.00000
     19     -27.9962      2.00000
     20     -27.9651      2.00000
     21     -27.9640      2.00000
     22     -27.9277      2.00000
     23     -27.9042      2.00000
     24     -27.8162      2.00000
     25     -11.6889      2.00000
     26     -11.5891      2.00000
     27     -11.5261      2.00000
     28     -11.4836      2.00000
     29     -11.4312      2.00000
     30     -11.3939      2.00000
     31     -11.3916      2.00000
     32     -11.3348      2.00000
     33     -11.2713      2.00000
     34     -11.2482      2.00000
     35     -11.2111      2.00000
     36     -11.1153      2.00000
     37      -4.1630      2.00000
     38      -4.1032      2.00000
     39      -4.0112      2.00000
     40      -3.9191      2.00000
     41      -3.8641      2.00000
     42      -3.7853      2.00000
     43      -3.6326      2.00000
     44      -3.5731      2.00000
     45      -3.4989      2.00000
     46      -3.4041      2.00000
     47      -3.3106      2.00000
     48      -3.2558      2.00000
     49      -2.9185      2.00000
     50      -2.7697      2.00000
     51      -2.6497      2.00000
     52      -2.5389      2.00000
     53      -2.4893      2.00000
     54      -2.4069      2.00000
     55      -2.1668      2.00000
     56      -2.1198      2.00000
     57      -2.0466      2.00000
     58      -2.0106      2.00000
     59      -1.9686      2.00000
     60      -1.9568      2.00000
     61      -1.9241      2.00000
     62      -1.8582      2.00000
     63      -1.8203      2.00000
     64      -1.7779      2.00000
     65      -1.7443      2.00000
     66      -1.6371      2.00000
     67      -1.1916      2.00000
     68      -1.0368      2.00000
     69      -0.9235      2.00000
     70      -0.9122      2.00000
     71      -0.8131      2.00000
     72      -0.6628      2.00000
     73       2.3472      2.00000
     74       2.4407      2.00000
     75       2.5339      2.00000
     76       2.5890      2.00000
     77       2.6253      2.00000
     78       2.7280      2.00000
     79       4.3659      0.00000
     80       4.5333      0.00000
     81       4.6990      0.00000
     82       4.8419      0.00000
     83       4.8901      0.00000
     84       5.0042      0.00000
     85       5.1652      0.00000
     86       5.2294      0.00000
     87       5.3240      0.00000
     88       5.3243      0.00000
     89       5.4451      0.00000
     90       5.5979      0.00000
     91       6.3454      0.00000
     92       6.4686      0.00000
     93       6.5429      0.00000
     94       6.6447      0.00000
     95       6.7100      0.00000
     96       6.7178      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4716      2.00000
      2     -59.3656      2.00000
      3     -59.2748      2.00000
      4     -59.2459      2.00000
      5     -59.1825      2.00000
      6     -59.0938      2.00000
      7     -28.3367      2.00000
      8     -28.3089      2.00000
      9     -28.2342      2.00000
     10     -28.2068      2.00000
     11     -28.2040      2.00000
     12     -28.1428      2.00000
     13     -28.1152      2.00000
     14     -28.1080      2.00000
     15     -28.1013      2.00000
     16     -28.0834      2.00000
     17     -28.0507      2.00000
     18     -28.0232      2.00000
     19     -28.0098      2.00000
     20     -27.9786      2.00000
     21     -27.9594      2.00000
     22     -27.9351      2.00000
     23     -27.9177      2.00000
     24     -27.8297      2.00000
     25     -11.5304      2.00000
     26     -11.4410      2.00000
     27     -11.4148      2.00000
     28     -11.3620      2.00000
     29     -11.3305      2.00000
     30     -11.2686      2.00000
     31     -11.2485      2.00000
     32     -11.2381      2.00000
     33     -11.1732      2.00000
     34     -11.1696      2.00000
     35     -11.1152      2.00000
     36     -11.0450      2.00000
     37      -4.3374      2.00000
     38      -4.2600      2.00000
     39      -4.1719      2.00000
     40      -4.0790      2.00000
     41      -4.0270      2.00000
     42      -3.9392      2.00000
     43      -3.8104      2.00000
     44      -3.7546      2.00000
     45      -3.6698      2.00000
     46      -3.5736      2.00000
     47      -3.5098      2.00000
     48      -3.4326      2.00000
     49      -2.8014      2.00000
     50      -2.6787      2.00000
     51      -2.5874      2.00000
     52      -2.5053      2.00000
     53      -2.3903      2.00000
     54      -2.3818      2.00000
     55      -2.3762      2.00000
     56      -2.2867      2.00000
     57      -2.2224      2.00000
     58      -2.1661      2.00000
     59      -2.1114      2.00000
     60      -2.0498      2.00000
     61      -2.0476      2.00000
     62      -2.0230      2.00000
     63      -1.9791      2.00000
     64      -1.9358      2.00000
     65      -1.8716      2.00000
     66      -1.8058      2.00000
     67      -1.2692      2.00000
     68      -1.1217      2.00000
     69      -1.0176      2.00000
     70      -0.9888      2.00000
     71      -0.9156      2.00000
     72      -0.7803      2.00000
     73       2.4678      2.00000
     74       2.5739      2.00000
     75       2.6675      2.00000
     76       2.7247      2.00000
     77       2.7604      2.00000
     78       2.8763      2.00000
     79       4.7425      0.00000
     80       4.8366      0.00000
     81       4.9260      0.00000
     82       4.9677      0.00000
     83       5.0466      0.00000
     84       5.1792      0.00000
     85       5.2613      0.00000
     86       5.2687      0.00000
     87       5.3103      0.00000
     88       5.3999      0.00000
     89       5.4798      0.00000
     90       5.6180      0.00000
     91       6.0626      0.00000
     92       6.1540      0.00000
     93       6.2743      0.00000
     94       6.3835      0.00000
     95       6.3956      0.00000
     96       6.4828      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4714      2.00000
      2     -59.3654      2.00000
      3     -59.2746      2.00000
      4     -59.2457      2.00000
      5     -59.1822      2.00000
      6     -59.0936      2.00000
      7     -28.3351      2.00000
      8     -28.3113      2.00000
      9     -28.2326      2.00000
     10     -28.2091      2.00000
     11     -28.2089      2.00000
     12     -28.1412      2.00000
     13     -28.1175      2.00000
     14     -28.1064      2.00000
     15     -28.1062      2.00000
     16     -28.0857      2.00000
     17     -28.0491      2.00000
     18     -28.0255      2.00000
     19     -28.0147      2.00000
     20     -27.9835      2.00000
     21     -27.9578      2.00000
     22     -27.9375      2.00000
     23     -27.9227      2.00000
     24     -27.8346      2.00000
     25     -11.4710      2.00000
     26     -11.3916      2.00000
     27     -11.3735      2.00000
     28     -11.3305      2.00000
     29     -11.2819      2.00000
     30     -11.2355      2.00000
     31     -11.1962      2.00000
     32     -11.1905      2.00000
     33     -11.1433      2.00000
     34     -11.1414      2.00000
     35     -11.0786      2.00000
     36     -11.0183      2.00000
     37      -4.4010      2.00000
     38      -4.3163      2.00000
     39      -4.2292      2.00000
     40      -4.1358      2.00000
     41      -4.0844      2.00000
     42      -3.9928      2.00000
     43      -3.8776      2.00000
     44      -3.8197      2.00000
     45      -3.7325      2.00000
     46      -3.6360      2.00000
     47      -3.5807      2.00000
     48      -3.4972      2.00000
     49      -2.7755      2.00000
     50      -2.6268      2.00000
     51      -2.5699      2.00000
     52      -2.5114      2.00000
     53      -2.4736      2.00000
     54      -2.3890      2.00000
     55      -2.3597      2.00000
     56      -2.3296      2.00000
     57      -2.3072      2.00000
     58      -2.2169      2.00000
     59      -2.1914      2.00000
     60      -2.0932      2.00000
     61      -2.0728      2.00000
     62      -2.0717      2.00000
     63      -1.9922      2.00000
     64      -1.9682      2.00000
     65      -1.8908      2.00000
     66      -1.8346      2.00000
     67      -1.2964      2.00000
     68      -1.1496      2.00000
     69      -1.0513      2.00000
     70      -1.0151      2.00000
     71      -0.9518      2.00000
     72      -0.8261      2.00000
     73       2.5215      2.00000
     74       2.6332      2.00000
     75       2.7280      2.00000
     76       2.7883      2.00000
     77       2.8226      2.00000
     78       2.9469      2.00000
     79       4.7823      0.00000
     80       4.8918      0.00000
     81       4.9682      0.00000
     82       5.0698      0.00000
     83       5.2412      0.00000
     84       5.2824      0.00000
     85       5.3012      0.00000
     86       5.3602      0.00000
     87       5.4532      0.00000
     88       5.5169      0.00000
     89       5.5706      0.00000
     90       5.6391      0.00000
     91       5.8491      0.00000
     92       5.9083      0.00000
     93       6.0634      0.00000
     94       6.1567      0.00000
     95       6.2313      0.00000
     96       6.3198      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4716      2.00000
      2     -59.3656      2.00000
      3     -59.2748      2.00000
      4     -59.2459      2.00000
      5     -59.1824      2.00000
      6     -59.0938      2.00000
      7     -28.3363      2.00000
      8     -28.3008      2.00000
      9     -28.2338      2.00000
     10     -28.2139      2.00000
     11     -28.1987      2.00000
     12     -28.1425      2.00000
     13     -28.1112      2.00000
     14     -28.1076      2.00000
     15     -28.1070      2.00000
     16     -28.0753      2.00000
     17     -28.0503      2.00000
     18     -28.0197      2.00000
     19     -28.0151      2.00000
     20     -27.9884      2.00000
     21     -27.9591      2.00000
     22     -27.9276      2.00000
     23     -27.9270      2.00000
     24     -27.8396      2.00000
     25     -11.5227      2.00000
     26     -11.4332      2.00000
     27     -11.4082      2.00000
     28     -11.3552      2.00000
     29     -11.3231      2.00000
     30     -11.2617      2.00000
     31     -11.2405      2.00000
     32     -11.2308      2.00000
     33     -11.1667      2.00000
     34     -11.1636      2.00000
     35     -11.1075      2.00000
     36     -11.0391      2.00000
     37      -4.1771      2.00000
     38      -4.1136      2.00000
     39      -4.0264      2.00000
     40      -3.9335      2.00000
     41      -3.8765      2.00000
     42      -3.8024      2.00000
     43      -3.7309      2.00000
     44      -3.6914      2.00000
     45      -3.6078      2.00000
     46      -3.5114      2.00000
     47      -3.4483      2.00000
     48      -3.3851      2.00000
     49      -2.8731      2.00000
     50      -2.7884      2.00000
     51      -2.6842      2.00000
     52      -2.6597      2.00000
     53      -2.5545      2.00000
     54      -2.5228      2.00000
     55      -2.4656      2.00000
     56      -2.4015      2.00000
     57      -2.3563      2.00000
     58      -2.2940      2.00000
     59      -2.2213      2.00000
     60      -2.1832      2.00000
     61      -2.1696      2.00000
     62      -2.1628      2.00000
     63      -2.0933      2.00000
     64      -2.0229      2.00000
     65      -1.9844      2.00000
     66      -1.9496      2.00000
     67      -1.2575      2.00000
     68      -1.1227      2.00000
     69      -1.0202      2.00000
     70      -0.9853      2.00000
     71      -0.9204      2.00000
     72      -0.7856      2.00000
     73       2.5933      2.00000
     74       2.6928      2.00000
     75       2.7851      2.00000
     76       2.8408      2.00000
     77       2.8771      2.00000
     78       2.9837      2.00000
     79       4.6583      0.00000
     80       4.7153      0.00000
     81       4.8283      0.00000
     82       4.8513      0.00000
     83       4.9428      0.00000
     84       5.0703      0.00000
     85       5.1305      0.00000
     86       5.1807      0.00000
     87       5.2038      0.00000
     88       5.2812      0.00000
     89       5.3596      0.00000
     90       5.5131      0.00000
     91       6.1120      0.00000
     92       6.2688      0.00000
     93       6.3828      0.00000
     94       6.3868      0.00000
     95       6.4740      0.00000
     96       6.5418      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4712      2.00000
      2     -59.3652      2.00000
      3     -59.2744      2.00000
      4     -59.2455      2.00000
      5     -59.1820      2.00000
      6     -59.0934      2.00000
      7     -28.3337      2.00000
      8     -28.2969      2.00000
      9     -28.2312      2.00000
     10     -28.2298      2.00000
     11     -28.1948      2.00000
     12     -28.1398      2.00000
     13     -28.1271      2.00000
     14     -28.1050      2.00000
     15     -28.1032      2.00000
     16     -28.0714      2.00000
     17     -28.0477      2.00000
     18     -28.0356      2.00000
     19     -28.0112      2.00000
     20     -28.0043      2.00000
     21     -27.9564      2.00000
     22     -27.9436      2.00000
     23     -27.9231      2.00000
     24     -27.8555      2.00000
     25     -11.4266      2.00000
     26     -11.3581      2.00000
     27     -11.3376      2.00000
     28     -11.3044      2.00000
     29     -11.2427      2.00000
     30     -11.2092      2.00000
     31     -11.1559      2.00000
     32     -11.1514      2.00000
     33     -11.1176      2.00000
     34     -11.1168      2.00000
     35     -11.0482      2.00000
     36     -10.9930      2.00000
     37      -4.1513      2.00000
     38      -4.0785      2.00000
     39      -3.9964      2.00000
     40      -3.9050      2.00000
     41      -3.8389      2.00000
     42      -3.7847      2.00000
     43      -3.7714      2.00000
     44      -3.7533      2.00000
     45      -3.6593      2.00000
     46      -3.5630      2.00000
     47      -3.5234      2.00000
     48      -3.4540      2.00000
     49      -3.0019      2.00000
     50      -2.9704      2.00000
     51      -2.8863      2.00000
     52      -2.7972      2.00000
     53      -2.7003      2.00000
     54      -2.6825      2.00000
     55      -2.6640      2.00000
     56      -2.5978      2.00000
     57      -2.4957      2.00000
     58      -2.4265      2.00000
     59      -2.3801      2.00000
     60      -2.2747      2.00000
     61      -2.2119      2.00000
     62      -2.1947      2.00000
     63      -2.1552      2.00000
     64      -2.1005      2.00000
     65      -2.0163      2.00000
     66      -1.9580      2.00000
     67      -1.2847      2.00000
     68      -1.1663      2.00000
     69      -1.0738      2.00000
     70      -1.0229      2.00000
     71      -0.9794      2.00000
     72      -0.8606      2.00000
     73       2.7794      2.00000
     74       2.8845      2.00000
     75       2.9775      2.00000
     76       3.0380      2.00000
     77       3.0703      2.00000
     78       3.1874      2.00000
     79       4.6777      0.00000
     80       4.7328      0.00000
     81       4.8117      0.00000
     82       4.9070      0.00000
     83       5.0680      0.00000
     84       5.0940      0.00000
     85       5.1126      0.00000
     86       5.1493      0.00000
     87       5.2470      0.00000
     88       5.2785      0.00000
     89       5.3740      0.00000
     90       5.4001      0.00000
     91       5.7909      0.00000
     92       5.9986      0.00000
     93       6.0825      0.00000
     94       6.2429      0.00000
     95       6.2953      0.00000
     96       6.3463      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4710      2.00000
      2     -59.3650      2.00000
      3     -59.2742      2.00000
      4     -59.2453      2.00000
      5     -59.1819      2.00000
      6     -59.0932      2.00000
      7     -28.3326      2.00000
      8     -28.2880      2.00000
      9     -28.2435      2.00000
     10     -28.2301      2.00000
     11     -28.1859      2.00000
     12     -28.1408      2.00000
     13     -28.1388      2.00000
     14     -28.1039      2.00000
     15     -28.0943      2.00000
     16     -28.0625      2.00000
     17     -28.0493      2.00000
     18     -28.0466      2.00000
     19     -28.0181      2.00000
     20     -28.0023      2.00000
     21     -27.9573      2.00000
     22     -27.9553      2.00000
     23     -27.9142      2.00000
     24     -27.8693      2.00000
     25     -11.3882      2.00000
     26     -11.3332      2.00000
     27     -11.3126      2.00000
     28     -11.2794      2.00000
     29     -11.2153      2.00000
     30     -11.1850      2.00000
     31     -11.1237      2.00000
     32     -11.1236      2.00000
     33     -11.0980      2.00000
     34     -11.0941      2.00000
     35     -11.0283      2.00000
     36     -10.9719      2.00000
     37      -3.9825      2.00000
     38      -3.9705      2.00000
     39      -3.8799      2.00000
     40      -3.7860      2.00000
     41      -3.7424      2.00000
     42      -3.7236      2.00000
     43      -3.6884      2.00000
     44      -3.6665      2.00000
     45      -3.6251      2.00000
     46      -3.5221      2.00000
     47      -3.5106      2.00000
     48      -3.4648      2.00000
     49      -3.2271      2.00000
     50      -3.2168      2.00000
     51      -3.1299      2.00000
     52      -3.0274      2.00000
     53      -2.9484      2.00000
     54      -2.9104      2.00000
     55      -2.7870      2.00000
     56      -2.6837      2.00000
     57      -2.5933      2.00000
     58      -2.5120      2.00000
     59      -2.3915      2.00000
     60      -2.3603      2.00000
     61      -2.2315      2.00000
     62      -2.2072      2.00000
     63      -2.2004      2.00000
     64      -2.1193      2.00000
     65      -2.0303      2.00000
     66      -1.9651      2.00000
     67      -1.2829      2.00000
     68      -1.1833      2.00000
     69      -1.0934      2.00000
     70      -1.0341      2.00000
     71      -1.0014      2.00000
     72      -0.8916      2.00000
     73       2.9371      2.00000
     74       3.0347      2.00000
     75       3.1270      2.00000
     76       3.1909      2.00000
     77       3.2183      2.00000
     78       3.3329      2.00000
     79       4.6127      0.00000
     80       4.6820      0.00000
     81       4.7666      0.00000
     82       4.8618      0.00000
     83       4.9280      0.00000
     84       5.0307      0.00000
     85       5.0325      0.00000
     86       5.0982      0.00000
     87       5.1366      0.00000
     88       5.1613      0.00000
     89       5.2095      0.00000
     90       5.3051      0.00000
     91       5.8982      0.00000
     92       6.0155      0.00000
     93       6.0432      0.00000
     94       6.1936      0.00000
     95       6.2546      0.00000
     96       6.3787      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 65.814  69.436  -0.000   0.082   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  30.215   0.000  -0.000
  0.109   0.115   0.000  22.664  -0.000   0.000  30.215  -0.000
  0.000   0.000  -0.000  -0.000  22.664  -0.000  -0.000  30.215
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
  0.000   0.000   0.017  -0.000  -0.000   0.022  -0.000  -0.000
  0.000   0.000   0.000   0.024  -0.000   0.000   0.032  -0.000
 -0.000  -0.000  -0.000   0.000   0.017  -0.000   0.000   0.022
  0.000   0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  6.726  -5.034   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   2.853   0.073   4.436
   13        2.070   5.975   1.600   9.645
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.605   9.650
   17        2.070   5.975   1.604   9.649
   18        2.070   5.975   1.599   9.644
--------------------------------------------------
tot         30.557  70.077  10.532 111.166
 
    CHARGE:  cpu time    0.3655: real time    0.3657
    FORLOC:  cpu time    0.0087: real time    0.0087
    FORNL :  cpu time    1.8661: real time    1.8670
    STRESS:  cpu time    5.6216: real time    5.6242
    FORCOR:  cpu time    0.0558: real time    0.0559
    FORHAR:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0043: real time    0.0043
    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)   -5.10816

 E6    (eV) :    -2.0058
 E8    (eV) :    -3.1023
 % E8        : 60.73
    FORVDW:  cpu time    0.0465: real time    0.0466

  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  212430.82527212430.82527************    -0.00000     0.00000    -0.00000
  Hartree215082.30919215082.30919************     0.00000    -0.00000     0.00000
  E(xc)    -663.65391  -663.65391  -665.31831    -0.00000    -0.00000     0.00000
  Local  ************************430482.77514    -0.00013     0.00000    -0.00000
  n-local  1360.51365  1369.39636  1381.70688   -25.97771     0.19884    -0.02407
  augment  -408.22967  -408.22951  -408.99266     0.00014     0.00000    -0.00000
  Kinetic  2334.31073  2384.98779  2319.75234   -73.44207    -0.57034    -1.94940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.65137    -4.65137    -4.24548    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.16596    42.16596    45.77643     0.00000     0.00000    -0.00000
  in kB      75.77208    75.77208    82.26009     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
 -----------------------------------------------------------------------------------------------
   0.821E-07 -.381E-07 0.387E+04   0.757E-07 -.422E-07 -.387E+04   0.000E+00 0.710E-17 0.797E+00   0.122E-08 -.705E-09 -.217E-02
   0.121E-06 -.282E-07 0.255E+04   0.794E-07 -.443E-07 -.255E+04   -.208E-16 0.136E-16 -.115E+01   0.139E-08 -.801E-09 0.708E-03
   -.761E-06 0.408E-06 0.236E+04   -.151E-06 0.889E-07 -.236E+04   0.000E+00 0.195E-17 0.109E+01   0.112E-08 -.648E-09 -.201E-02
   -.734E-06 0.429E-06 0.104E+04   -.154E-06 0.904E-07 -.104E+04   -.278E-16 -.228E-18 -.112E+01   0.127E-08 -.735E-09 0.213E-02
   0.896E-06 -.585E-06 0.856E+03   0.818E-07 -.458E-07 -.859E+03   0.206E-17 0.163E-17 0.107E+01   0.106E-08 -.615E-09 -.185E-02
   0.947E-06 -.569E-06 -.463E+03   0.795E-07 -.443E-07 0.466E+03   -.694E-17 -.280E-16 -.114E+01   0.121E-08 -.698E-09 0.184E-02
   0.312E-07 -.934E-07 -.646E+03   0.737E-07 -.411E-07 0.644E+03   0.379E-18 -.217E-18 0.107E+01   0.112E-08 -.649E-09 -.265E-02
   0.954E-07 -.782E-07 -.197E+04   0.792E-07 -.442E-07 0.197E+04   -.694E-17 -.228E-18 -.112E+01   0.127E-08 -.733E-09 0.242E-02
   -.715E-06 0.355E-06 -.215E+04   -.151E-06 0.886E-07 0.215E+04   -.217E-17 0.195E-17 0.107E+01   0.119E-08 -.686E-09 -.288E-02
   -.714E-06 0.413E-06 -.347E+04   -.148E-06 0.872E-07 0.347E+04   0.000E+00 0.137E-16 -.722E+00   0.140E-08 -.810E-09 0.441E-02
   0.931E-06 -.528E-06 -.334E+03   0.765E-07 -.426E-07 0.331E+03   0.347E-17 0.709E-17 0.743E+00   0.170E-08 -.981E-09 -.196E-02
   0.958E-06 -.507E-06 -.165E+04   0.757E-07 -.422E-07 0.165E+04   0.347E-17 -.160E-18 -.790E+00   0.170E-08 -.979E-09 0.153E-02
   -.284E-05 0.160E-05 0.550E+04   -.152E-06 0.849E-07 -.550E+04   -.104E-16 0.356E-21 0.176E-02   -.411E-08 0.237E-08 0.441E-02
   0.286E-05 -.168E-05 0.292E+04   0.297E-06 -.175E-06 -.292E+04   -.694E-17 -.632E-20 -.312E-01   -.395E-08 0.228E-08 -.361E-03
   -.805E-07 0.295E-07 0.338E+03   -.153E-06 0.852E-07 -.338E+03   -.139E-16 -.519E-20 -.256E-01   -.437E-08 0.252E-08 -.221E-03
   -.286E-05 0.164E-05 -.224E+04   -.153E-06 0.855E-07 0.224E+04   0.104E-16 0.139E-16 -.282E-01   -.435E-08 0.251E-08 0.190E-04
   0.290E-05 -.165E-05 -.482E+04   0.297E-06 -.174E-06 0.482E+04   0.000E+00 -.667E-20 -.329E-01   -.399E-08 0.231E-08 -.348E-02
   -.306E-07 0.280E-07 -.170E+04   -.152E-06 0.849E-07 0.170E+04   -.694E-17 0.694E-17 0.102E-01   -.578E-08 0.334E-08 -.146E-02
 -----------------------------------------------------------------------------------------------
   0.109E-05 -.846E-06 0.310E+00   0.730E-13 -.272E-12 -.455E-12   -.830E-16 0.391E-16 -.324E+00   -.109E-07 0.629E-08 -.157E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845         0.000000     -0.000000     -1.944723
      0.00000      0.00000      8.78745         0.000000      0.000000      1.751979
      1.76964      1.02170     12.02179        -0.000000     -0.000000     -1.720671
      1.76964      1.02170     15.67418         0.000000      0.000000      1.751089
     -0.00000      2.04340     18.93305         0.000000     -0.000000     -1.742028
     -0.00000      2.04340     22.58707        -0.000000      0.000000      1.737395
      0.00000      0.00000     25.85003         0.000000     -0.000000     -1.744180
      0.00000      0.00000     29.50328         0.000000      0.000000      1.747113
      1.76964      1.02170     32.76406         0.000000     -0.000000     -1.767106
      1.76964      1.02170     36.41728        -0.000000      0.000000      2.018905
     -0.00000      2.04340     54.66285         0.000000     -0.000000     -2.033763
     -0.00000      2.04340     58.32253         0.000000      0.000000      1.972405
      1.76964      1.02170      6.96105        -0.000000     -0.000000     -0.041887
     -0.00000      2.04340     13.84784        -0.000000      0.000000      0.001653
      0.00000      0.00000     20.76013         0.000000     -0.000000     -0.000470
      1.76964      1.02170     27.67690        -0.000000     -0.000000     -0.008379
     -0.00000      2.04340     34.59107         0.000000     -0.000000     -0.041264
      0.00000      0.00000     56.49002         0.000000      0.000000      0.063932
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.016119


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.54585927 eV

  energy  without entropy=     -107.54585927  energy(sigma->0) =     -107.54585927
 


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


    POTLOK:  cpu time    0.2175: real time    0.2176


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


     LOOP+:  cpu time  748.6975: real time  750.1655
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.436
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.443
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.854   0.077   4.442
   10        1.510   2.855   0.074   4.438
   11        1.510   2.854   0.074   4.438
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.600   9.645
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.605   9.650
   17        2.070   5.975   1.604   9.649
   18        2.070   5.975   1.599   9.644
--------------------------------------------------
tot         30.557  70.077  10.532 111.166
 

 total amount of memory used by VASP MPI-rank0   112997. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4668. 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):      759.345
                            User time (sec):      735.934
                          System time (sec):       23.410
                         Elapsed time (sec):      761.460
  
                   Maximum memory used (kb):      241276.
                   Average memory used (kb):           0.
  
                          Minor page faults:        70482
                          Major page faults:            0
                 Voluntary context switches:          888
