 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2021 13:34:31) complex          
  
 executed on             LinuxIFC date 2021.12.16  21:10:12
 running on   64 total cores
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    8 groups


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


 INCAR:
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                             
   LEXCH  = PE                                                                  
   EATOM  =   276.8230 eV,   20.3459 Ry                                         
                                                                                
   TITEL  = PAW_PBE S 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  335.092                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.942    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.954    radius for radial grids                                 
   RDEPT  =    1.744    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2405.8406   2.0000                                         
     2  0  0.50      -211.7007   2.0000                                         
     2  1  1.50      -156.4958   6.0000                                         
     3  0  0.50       -17.2562   2.0000                                         
     3  1  0.50        -7.0085   4.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.2561641     23  1.900                                             
     0    -15.8743224     23  1.900                                             
     1     -7.0085400     23  1.900                                             
     1     -2.7779785     23  1.900                                             
     2     -6.8029130     23  1.900                                             
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE S 06Sep2000                   :
 energy of atom  1       EATOM= -276.8230
 kinetic energy error for atom=    0.0046 (will be added to EATOM!!)
 
 
 POSCAR: S32                                     
  positions in direct lattice
  velocities in cartesian coordinates
 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  0.350  0.367  0.318-   9 2.06   2 2.06
   2  0.350  0.633  0.182-  10 2.06   1 2.06
   3  0.650  0.633  0.682-  11 2.06   4 2.06
   4  0.650  0.367  0.818-  12 2.06   3 2.06
   5  0.577  0.216  0.341-   9 2.06  13 2.06
   6  0.577  0.784  0.159-  10 2.06  14 2.06
   7  0.423  0.784  0.659-  11 2.06  15 2.06
   8  0.423  0.216  0.841-  12 2.06  16 2.06
   9  0.444  0.267  0.235-   5 2.06   1 2.06
  10  0.444  0.733  0.265-   6 2.06   2 2.06
  11  0.556  0.733  0.765-   7 2.06   3 2.06
  12  0.556  0.267  0.735-   8 2.06   4 2.06
  13  0.672  0.418  0.214-  14 2.06   5 2.06
  14  0.672  0.582  0.286-  13 2.06   6 2.06
  15  0.328  0.582  0.786-  16 2.06   7 2.06
  16  0.328  0.418  0.714-  15 2.06   8 2.06
  17  0.798  0.918  0.862-  18 2.06  25 2.06
  18  0.798  0.082  0.638-  17 2.06  26 2.06
  19  0.202  0.082  0.138-  20 2.06  27 2.06
  20  0.202  0.918  0.362-  19 2.06  28 2.06
  21  0.026  0.766  0.980-  29 2.06  25 2.06
  22  0.026  0.234  0.520-  30 2.06  26 2.06
  23  0.974  0.234  0.020-  31 2.06  27 2.06
  24  0.974  0.766  0.480-  32 2.06  28 2.06
  25  0.893  0.716  0.921-  17 2.06  21 2.06
  26  0.893  0.284  0.579-  18 2.06  22 2.06
  27  0.107  0.284  0.079-  19 2.06  23 2.06
  28  0.107  0.716  0.421-  20 2.06  24 2.06
  29  0.120  0.867  0.804-  21 2.06  30 2.06
  30  0.120  0.133  0.696-  22 2.06  29 2.06
  31  0.880  0.133  0.196-  23 2.06  32 2.06
  32  0.880  0.867  0.304-  24 2.06  31 2.06
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.8968477249
 B/A-ratio  =     1.2519273076
 C/A-ratio  =     1.6262553503
 COS(beta)  =    -0.8991301779
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -5.9346581813,  -9.1389891460)
 A2 = ( -13.6420612335,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  15.1827117320,   9.1389891460)


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 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry S_2 .
 The point group associated with its full space group is C_2h.


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 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry S_2 .
 The point group associated with its full space group is C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: KPT-Resolved Value to Generate K-Mesh: 0

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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000    -0.000000    -0.500000
    4    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     20 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.250000 -0.000000      2.000000
  0.500000  0.250000 -0.000000      2.000000
  0.000000  0.500000 -0.000000      1.000000
  0.500000  0.500000 -0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.500000  0.000000  0.250000      2.000000
  0.000000  0.250000  0.250000      2.000000
  0.500000  0.250000  0.250000      2.000000
  0.000000  0.500000  0.250000      2.000000
  0.500000  0.500000  0.250000      2.000000
  0.000000 -0.250000  0.250000      2.000000
  0.500000 -0.250000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.250000  0.500000      2.000000
  0.500000  0.250000  0.500000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.036651  0.000000  0.000000      1.000000
  0.000000  0.027033 -0.017554      2.000000
  0.036651  0.027033 -0.017554      2.000000
  0.000000  0.054065 -0.035109      1.000000
  0.036651  0.054065 -0.035109      1.000000
  0.000000  0.000000  0.027355      2.000000
  0.036651  0.000000  0.027355      2.000000
  0.000000  0.027033  0.009801      2.000000
  0.036651  0.027033  0.009801      2.000000
  0.000000  0.054065 -0.007754      2.000000
  0.036651  0.054065 -0.007754      2.000000
  0.000000 -0.027033  0.044910      2.000000
  0.036651 -0.027033  0.044910      2.000000
  0.000000  0.000000  0.054711      1.000000
  0.036651  0.000000  0.054711      1.000000
  0.000000  0.027033  0.037156      2.000000
  0.036651  0.027033  0.037156      2.000000
  0.000000  0.054065  0.019602      1.000000
  0.036651  0.054065  0.019602      1.000000
 
 TETIRR: Found     96 inequivalent tetrahedra from      192


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




 Dimension of arrays:
   k-points           NKPTS =     20   k-points in BZ     NKDIM =     20   number of bands    NBANDS=    120
   number of dos      NEDOS =    301   number of ions     NIONS =     32
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 181440
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5157
   dimension x,y,z NGX =    70 NGY =   48 NGZ =   54
   dimension x,y,z NGXF=   140 NGYF=   96 NGZF=  108
   support grid    NGXF=   140 NGYF=   96 NGZF=  108
   ions per type =              32
   NGX,Y,Z   is equivalent  to a cutoff of   8.53,  8.63,  8.24 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.06, 17.26, 16.48 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  S32                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    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  =      F    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.  22.25 15.08 17.77*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  335.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  5; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    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     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-03   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=  -0.425E-26a.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 =  32.07
  Ionic Valenz
   ZVAL   =   6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =     192.0000    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 =    -5;   SIGMA  =   0.20  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     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.21E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      36.03       243.15
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.900670  1.702020 11.037136  0.811207
  Thomas-Fermi vector in A             =   2.023656
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    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     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    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



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


 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 =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           24
 reciprocal 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      400.00
  volume of cell :     1153.00
      direct lattice vectors                 reciprocal lattice vectors
    13.642061233  0.000000000  0.000000000     0.073302706  0.000000000  0.000000000
     0.000000000  9.248053551  0.000000000     0.000000000  0.108130862 -0.070217799
     0.000000000  5.934658181  9.138989146     0.000000000  0.000000000  0.109421292

  length of vectors
    13.642061233  9.248053551 10.896847725     0.073302706  0.128929526  0.109421292


 
 k-points in units of 2pi/SCALE and weight: KPT-Resolved Value to Generate K-Mesh: 0
   0.00000000  0.00000000  0.00000000       0.031
   0.03665135  0.00000000  0.00000000       0.031
   0.00000000  0.02703272 -0.01755445       0.062
   0.03665135  0.02703272 -0.01755445       0.062
   0.00000000  0.05406543 -0.03510890       0.031
   0.03665135  0.05406543 -0.03510890       0.031
   0.00000000  0.00000000  0.02735532       0.062
   0.03665135  0.00000000  0.02735532       0.062
   0.00000000  0.02703272  0.00980087       0.062
   0.03665135  0.02703272  0.00980087       0.062
   0.00000000  0.05406543 -0.00775358       0.062
   0.03665135  0.05406543 -0.00775358       0.062
   0.00000000 -0.02703272  0.04490977       0.062
   0.03665135 -0.02703272  0.04490977       0.062
   0.00000000  0.00000000  0.05471065       0.031
   0.03665135  0.00000000  0.05471065       0.031
   0.00000000  0.02703272  0.03715620       0.062
   0.03665135  0.02703272  0.03715620       0.062
   0.00000000  0.05406543  0.01960175       0.031
   0.03665135  0.05406543  0.01960175       0.031
 
 k-points in reciprocal lattice and weights: KPT-Resolved Value to Generate K-Mesh: 0
   0.00000000  0.00000000  0.00000000       0.031
   0.50000000  0.00000000  0.00000000       0.031
   0.00000000  0.25000000 -0.00000000       0.062
   0.50000000  0.25000000 -0.00000000       0.062
   0.00000000  0.50000000 -0.00000000       0.031
   0.50000000  0.50000000 -0.00000000       0.031
   0.00000000  0.00000000  0.25000000       0.062
   0.50000000  0.00000000  0.25000000       0.062
   0.00000000  0.25000000  0.25000000       0.062
   0.50000000  0.25000000  0.25000000       0.062
   0.00000000  0.50000000  0.25000000       0.062
   0.50000000  0.50000000  0.25000000       0.062
   0.00000000 -0.25000000  0.25000000       0.062
   0.50000000 -0.25000000  0.25000000       0.062
   0.00000000  0.00000000  0.50000000       0.031
   0.50000000  0.00000000  0.50000000       0.031
   0.00000000  0.25000000  0.50000000       0.062
   0.50000000  0.25000000  0.50000000       0.062
   0.00000000  0.50000000  0.50000000       0.031
   0.50000000  0.50000000  0.50000000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.34959000  0.36721399  0.31776500
   0.34959000  0.63278598  0.18223500
   0.65041000  0.63278598  0.68223500
   0.65041000  0.36721399  0.81776500
   0.57726300  0.21579500  0.34050101
   0.57726300  0.78420502  0.15949900
   0.42273700  0.78420502  0.65949899
   0.42273700  0.21579500  0.84050101
   0.44416901  0.26686901  0.23488900
   0.44416901  0.73313099  0.26511100
   0.55583102  0.73313099  0.76511103
   0.55583102  0.26686901  0.73488897
   0.67225301  0.41755399  0.21392301
   0.67225301  0.58244598  0.28607699
   0.32774699  0.58244598  0.78607702
   0.32774699  0.41755399  0.71392298
   0.79816502  0.91761500  0.86238497
   0.79816502  0.08238500  0.63761503
   0.20183501  0.08238500  0.13761499
   0.20183501  0.91761500  0.36238501
   0.02591800  0.76589102  0.98028398
   0.02591800  0.23410900  0.51971602
   0.97408199  0.23410900  0.01971600
   0.97408199  0.76589102  0.48028401
   0.89266801  0.71564299  0.92142099
   0.89266801  0.28435701  0.57857901
   0.10733200  0.28435701  0.07857900
   0.10733200  0.71564299  0.42142099
   0.12040600  0.86729902  0.80447000
   0.12040600  0.13270100  0.69553000
   0.87959403  0.13270100  0.19553000
   0.87959403  0.86729902  0.30447000
 
 position of ions in cartesian coordinates  (Angst):
   4.76912823  5.28184132  2.90405086
   4.76912823  6.93354104  1.66544371
   8.87293301  9.90087013  6.23493829
   8.87293301  8.24917041  7.47354543
   7.87505717  4.01644077  3.11183503
   7.87505717  8.19894208  1.45765967
   5.76700407 11.16627109  6.02715411
   5.76700407  6.98376987  7.68132961
   6.05938090  3.86200482  2.14664803
   6.05938090  8.35337782  2.42284654
   7.58268074 11.32070709  6.99234139
   7.58268074  6.82933373  6.71614233
   9.17091677  5.13112159  1.95504004
   9.17091677  7.08426077  2.61445453
   4.47114447 10.05159004  7.18394938
   4.47114447  8.09845051  6.52453434
  10.88861612 13.60411267  7.88132693
  10.88861612  4.54592815  5.82715679
   2.75344551  1.57859888  1.25766195
   2.75344551 10.63678376  3.31183263
   0.35357493 12.90065145  8.95880462
   0.35357493  5.24938951  4.74967910
  13.28848619  2.28206028  0.18018431
  13.28848619  9.93332253  4.38931031
  12.17783164 12.08662331  8.42085644
  12.17783164  6.06341751  5.28762728
   1.46422970  3.09608838  0.71813264
   1.46422970  9.11929422  3.85136186
   1.64258605 12.79508227  7.35204263
   1.64258605  5.35495870  6.35644109
  11.99947559  2.38762960  1.78694652
  11.99947559  9.82775318  2.78254805
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   20943
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   20912
 k-point  3 :   0.0000 0.2500-0.0000  plane waves:   20951
 k-point  4 :   0.5000 0.2500-0.0000  plane waves:   20936
 k-point  5 :   0.0000 0.5000-0.0000  plane waves:   20948
 k-point  6 :   0.5000 0.5000-0.0000  plane waves:   21000
 k-point  7 :   0.0000 0.0000 0.2500  plane waves:   20927
 k-point  8 :   0.5000 0.0000 0.2500  plane waves:   20920
 k-point  9 :   0.0000 0.2500 0.2500  plane waves:   20936
 k-point 10 :   0.5000 0.2500 0.2500  plane waves:   20952
 k-point 11 :   0.0000 0.5000 0.2500  plane waves:   20976
 k-point 12 :   0.5000 0.5000 0.2500  plane waves:   20952
 k-point 13 :   0.0000-0.2500 0.2500  plane waves:   20953
 k-point 14 :   0.5000-0.2500 0.2500  plane waves:   20944
 k-point 15 :   0.0000 0.0000 0.5000  plane waves:   20928
 k-point 16 :   0.5000 0.0000 0.5000  plane waves:   20932
 k-point 17 :   0.0000 0.2500 0.5000  plane waves:   20945
 k-point 18 :   0.5000 0.2500 0.5000  plane waves:   20972
 k-point 19 :   0.0000 0.5000 0.5000  plane waves:   20930
 k-point 20 :   0.5000 0.5000 0.5000  plane waves:   20936

 maximum and minimum number of plane-waves per node :      2662     2562

 maximum number of plane-waves:     21000
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   15   IZMAX=   17
   IXMIN=  -22   IYMIN=  -15   IZMIN=  -18


 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    51737. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4730. kBytes
   fftplans  :       1719. kBytes
   grid      :       2451. kBytes
   one-center:         12. kBytes
   wavefun   :      12825. kBytes
 
     INWAV:  cpu time    0.0001: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 31   NGZ = 35
  (NGX  =140   NGY  = 96   NGZ  =108)
  gives a total of  48825 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     192.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          415 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.169
 Maximum number of real-space cells 2x 4x 3
 Maximum number of reciprocal cells 3x 2x 3

    FEWALD:  cpu time    0.0018: real time    0.0054


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


    POTLOK:  cpu time    0.0231: real time    0.0806
    SETDIJ:  cpu time    0.0267: real time    0.0434
     EDDAV:  cpu time    2.5971: real time    2.8005
 BZINTS: Fermi energy: 10.202921;192.000000 electrons
         Band energy:  52.466618;  BLOECHL correction: -0.030772
       DOS:  cpu time    0.0202: real time    0.0497
    --------------------------------------------
      LOOP:  cpu time    2.6672: real time    2.9742

 eigenvalue-minimisations  :  4808
 total energy-change (2. order) : 0.1217495E+04  (-0.6609082E+04)
 number of electron     192.0000000 magnetization 
 augmentation part      192.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2914.02053647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       387.06482087
  PAW double counting   =      6959.49222373    -6857.40171045
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        52.46661822
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1217.49514497 eV

  energy without entropy =     1217.49514497  energy(sigma->0) =     1217.49514497


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




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


     EDDAV:  cpu time    3.1413: real time    3.1599
 BZINTS: Fermi energy:  0.995720;192.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    3.1454: real time    3.1640

 eigenvalue-minimisations  :  6416
 total energy-change (2. order) :-0.1209541E+04  (-0.1171826E+04)
 number of electron     192.0000000 magnetization 
 augmentation part      192.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2914.02053647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       387.06482087
  PAW double counting   =      6959.49222373    -6857.40171045
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1157.07390690
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         7.95461985 eV

  energy without entropy =        7.95461985  energy(sigma->0) =        7.95461985


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




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


     EDDAV:  cpu time    2.7515: real time    2.7651
 BZINTS: Fermi energy: -0.940755;192.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.7546: real time    2.7682

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) :-0.1368499E+03  (-0.1355751E+03)
 number of electron     192.0000000 magnetization 
 augmentation part      192.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2914.02053647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       387.06482087
  PAW double counting   =      6959.49222373    -6857.40171045
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1293.92381226
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -128.89528550 eV

  energy without entropy =     -128.89528550  energy(sigma->0) =     -128.89528550


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




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


     EDDAV:  cpu time    3.0704: real time    3.0776
 BZINTS: Fermi energy: -1.021421;192.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.0729: real time    3.0800

 eigenvalue-minimisations  :  6400
 total energy-change (2. order) :-0.4358738E+01  (-0.4333130E+01)
 number of electron     192.0000000 magnetization 
 augmentation part      192.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2914.02053647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       387.06482087
  PAW double counting   =      6959.49222373    -6857.40171045
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1298.28254989
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.25402313 eV

  energy without entropy =     -133.25402313  energy(sigma->0) =     -133.25402313


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




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


     EDDAV:  cpu time    3.3160: real time    3.3252
 BZINTS: Fermi energy: -0.989196;192.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.0868: real time    0.1681
    MIXING:  cpu time    0.0023: real time    0.0370
    --------------------------------------------
      LOOP:  cpu time    3.4080: real time    3.5332

 eigenvalue-minimisations  :  7024
 total energy-change (2. order) :-0.1456610E+00  (-0.1454800E+00)
 number of electron     192.0000043 magnetization 
 augmentation part      -27.0301336 magnetization 

 Broyden mixing:
  rms(total) = 0.61222E+01    rms(broyden)= 0.61222E+01
  rms(prec ) = 0.61438E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2914.02053647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       387.06482087
  PAW double counting   =      6959.49222373    -6857.40171045
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1298.42821093
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.39968418 eV

  energy without entropy =     -133.39968418  energy(sigma->0) =     -133.39968418


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




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


    POTLOK:  cpu time    0.0156: real time    0.0259
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    2.8381: real time    2.8388
 BZINTS: Fermi energy: -0.815967;192.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.0809: real time    0.0808
    MIXING:  cpu time    0.0016: real time    0.0129
    --------------------------------------------
      LOOP:  cpu time    2.9403: real time    2.9625

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.9745543E+00  (-0.5911796E-01)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.9397221 magnetization 

 Broyden mixing:
  rms(total) = 0.36739E+01    rms(broyden)= 0.36739E+01
  rms(prec ) = 0.36859E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4969
  2.4969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2939.89423239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       389.71044811
  PAW double counting   =     12002.77437872   -11901.88449624
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1273.02495709
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.42512983 eV

  energy without entropy =     -132.42512983  energy(sigma->0) =     -132.42512983


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




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


    POTLOK:  cpu time    0.0130: real time    0.0230
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    2.9951: real time    2.9954
 BZINTS: Fermi energy: -0.592483;192.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.0811: real time    0.0811
    MIXING:  cpu time    0.0007: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.0941: real time    3.1059

 eigenvalue-minimisations  :  6056
 total energy-change (2. order) : 0.3822764E+00  (-0.1060181E+00)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8213756 magnetization 

 Broyden mixing:
  rms(total) = 0.93766E-01    rms(broyden)= 0.93755E-01
  rms(prec ) = 0.10151E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9345
  1.3951  2.4739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2977.63914176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       394.00947053
  PAW double counting   =     22820.80426056   -22721.29914367
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1237.81202816
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.04285343 eV

  energy without entropy =     -132.04285343  energy(sigma->0) =     -132.04285343


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




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


    POTLOK:  cpu time    0.0131: real time    0.0223
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    2.8967: real time    2.8973
 BZINTS: Fermi energy: -0.619542;192.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.0811: real time    0.0812
    MIXING:  cpu time    0.0007: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    2.9958: real time    3.0064

 eigenvalue-minimisations  :  5896
 total energy-change (2. order) :-0.2422951E-02  (-0.6156273E-02)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8428359 magnetization 

 Broyden mixing:
  rms(total) = 0.61434E-01    rms(broyden)= 0.61434E-01
  rms(prec ) = 0.63161E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8485
  1.3181  2.1137  2.1137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2974.77055364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.83959895
  PAW double counting   =     22844.27555254   -22744.53611409
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1240.74748922
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.04527638 eV

  energy without entropy =     -132.04527638  energy(sigma->0) =     -132.04527638


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




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


    POTLOK:  cpu time    0.0130: real time    0.0262
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    3.0210: real time    3.0213
 BZINTS: Fermi energy: -0.634523;192.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0031: real time    0.0030
    CHARGE:  cpu time    0.0814: real time    0.0814
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    3.1202: real time    3.1336

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) :-0.2031039E-02  (-0.5172705E-03)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8520661 magnetization 

 Broyden mixing:
  rms(total) = 0.26373E-01    rms(broyden)= 0.26373E-01
  rms(prec ) = 0.27326E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7484
  2.4038  2.1088  1.0657  1.4153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2974.20183696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.79550149
  PAW double counting   =     22616.35095299   -22516.54012922
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1241.34552478
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.04730742 eV

  energy without entropy =     -132.04730742  energy(sigma->0) =     -132.04730742


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




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


    POTLOK:  cpu time    0.0213: real time    0.0216
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    2.8742: real time    2.8747
 BZINTS: Fermi energy: -0.640391;192.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.0809: real time    0.0809
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    2.9810: real time    2.9819

 eigenvalue-minimisations  :  5768
 total energy-change (2. order) :-0.7116278E-03  (-0.5376968E-04)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8516864 magnetization 

 Broyden mixing:
  rms(total) = 0.51086E-02    rms(broyden)= 0.51085E-02
  rms(prec ) = 0.58464E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7018
  2.3533  2.3533  0.9799  1.4114  1.4114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2974.84756232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.87022680
  PAW double counting   =     22700.32350542   -22600.51006344
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1240.77785458
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.04801905 eV

  energy without entropy =     -132.04801905  energy(sigma->0) =     -132.04801905


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




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


    POTLOK:  cpu time    0.0143: real time    0.0253
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    2.7849: real time    2.7855
 BZINTS: Fermi energy: -0.643349;192.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.0813: real time    0.0813
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    2.8854: real time    2.8970

 eigenvalue-minimisations  :  5576
 total energy-change (2. order) :-0.1438733E-03  (-0.8420972E-05)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8516546 magnetization 

 Broyden mixing:
  rms(total) = 0.22487E-02    rms(broyden)= 0.22487E-02
  rms(prec ) = 0.27072E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7607
  2.7232  2.4079  1.7825  1.6540  0.9982  0.9982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2974.99384245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.88368447
  PAW double counting   =     22688.12157315   -22588.30260295
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1240.65070420
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.04816292 eV

  energy without entropy =     -132.04816292  energy(sigma->0) =     -132.04816292


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




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


    POTLOK:  cpu time    0.0130: real time    0.0218
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    2.5830: real time    2.5838
 BZINTS: Fermi energy: -0.643610;192.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.0810: real time    0.0810
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    2.6820: real time    2.6915

 eigenvalue-minimisations  :  4904
 total energy-change (2. order) :-0.4789802E-04  (-0.4075492E-05)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8514504 magnetization 

 Broyden mixing:
  rms(total) = 0.12183E-02    rms(broyden)= 0.12183E-02
  rms(prec ) = 0.13156E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6896
  2.5672  2.5672  1.7167  1.7167  0.9539  1.1529  1.1529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2975.14406549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.89688590
  PAW double counting   =     22683.18344095   -22583.36231777
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1240.51588347
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.04821082 eV

  energy without entropy =     -132.04821082  energy(sigma->0) =     -132.04821082


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




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


    POTLOK:  cpu time    0.0130: real time    0.0220
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    2.1417: real time    2.1426
 BZINTS: Fermi energy: -0.644463;192.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.1588: real time    2.1687

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) :-0.2618628E-05  (-0.2933606E-06)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8514504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2975.15948490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.89764305
  PAW double counting   =     22680.63208970   -22580.81097203
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1240.50121832
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.04821344 eV

  energy without entropy =     -132.04821344  energy(sigma->0) =     -132.04821344


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




 average (electrostatic) potential at core
  the test charge radii are     0.9698
  (the norm of the test charge is              1.0000)
       1 -92.0722       2 -92.0722       3 -92.0722       4 -92.0722       5 -92.0689
       6 -92.0689       7 -92.0689       8 -92.0689       9 -92.0689      10 -92.0689
      11 -92.0689      12 -92.0689      13 -92.0793      14 -92.0793      15 -92.0793
      16 -92.0793      17 -92.0973      18 -92.0973      19 -92.0972      20 -92.0972
      21 -92.0817      22 -92.0817      23 -92.0817      24 -92.0817      25 -92.0900
      26 -92.0900      27 -92.0900      28 -92.0900      29 -92.0781      30 -92.0782
      31 -92.0781      32 -92.0781
 
 
 
 E-fermi :  -0.6445     XC(G=0):  -6.6434     alpha+bet : -5.6803


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.4545      2.00000
      2     -16.4185      2.00000
      3     -16.4166      2.00000
      4     -16.4047      2.00000
      5     -15.6589      2.00000
      6     -15.6464      2.00000
      7     -15.6303      2.00000
      8     -15.6278      2.00000
      9     -15.6247      2.00000
     10     -15.6138      2.00000
     11     -15.6083      2.00000
     12     -15.6074      2.00000
     13     -13.5462      2.00000
     14     -13.5444      2.00000
     15     -13.5437      2.00000
     16     -13.5354      2.00000
     17     -13.5238      2.00000
     18     -13.5236      2.00000
     19     -13.5162      2.00000
     20     -13.5032      2.00000
     21     -10.7152      2.00000
     22     -10.6928      2.00000
     23     -10.6866      2.00000
     24     -10.6625      2.00000
     25     -10.6592      2.00000
     26     -10.6577      2.00000
     27     -10.6512      2.00000
     28     -10.6458      2.00000
     29      -8.7619      2.00000
     30      -8.7557      2.00000
     31      -8.6835      2.00000
     32      -8.6352      2.00000
     33      -6.3818      2.00000
     34      -6.3593      2.00000
     35      -6.3472      2.00000
     36      -6.3418      2.00000
     37      -5.7017      2.00000
     38      -5.6871      2.00000
     39      -5.6784      2.00000
     40      -5.6510      2.00000
     41      -5.6376      2.00000
     42      -5.6230      2.00000
     43      -5.6015      2.00000
     44      -5.5365      2.00000
     45      -5.0350      2.00000
     46      -4.7724      2.00000
     47      -4.7052      2.00000
     48      -4.6579      2.00000
     49      -4.2390      2.00000
     50      -4.1884      2.00000
     51      -4.1582      2.00000
     52      -4.1527      2.00000
     53      -4.1512      2.00000
     54      -4.1198      2.00000
     55      -4.0831      2.00000
     56      -4.0220      2.00000
     57      -3.9855      2.00000
     58      -3.9406      2.00000
     59      -3.8722      2.00000
     60      -3.8649      2.00000
     61      -3.8191      2.00000
     62      -3.7833      2.00000
     63      -3.7652      2.00000
     64      -3.7050      2.00000
     65      -3.0568      2.00000
     66      -3.0243      2.00000
     67      -2.8789      2.00000
     68      -2.8514      2.00000
     69      -1.6212      2.00000
     70      -1.6137      2.00000
     71      -1.5869      2.00000
     72      -1.5806      2.00000
     73      -1.5563      2.00000
     74      -1.5311      2.00000
     75      -1.4967      2.00000
     76      -1.4775      2.00000
     77      -1.4529      2.00000
     78      -1.4096      2.00000
     79      -1.3824      2.00000
     80      -1.3777      2.00000
     81      -1.3581      2.00000
     82      -1.3293      2.00000
     83      -1.3086      2.00000
     84      -1.1782      2.00000
     85      -1.1663      2.00000
     86      -1.1612      2.00000
     87      -1.1566      2.00000
     88      -1.1224      2.00000
     89      -1.0876      2.00000
     90      -1.0850      2.00000
     91      -1.0845      2.00000
     92      -1.0745      2.00000
     93      -1.0705      2.00000
     94      -1.0682      2.00000
     95      -0.7654      2.00000
     96      -0.6957      2.00000
     97       2.0752      0.00000
     98       2.1998      0.00000
     99       2.2483      0.00000
    100       2.3156      0.00000
    101       2.3176      0.00000
    102       2.3751      0.00000
    103       2.4036      0.00000
    104       2.5597      0.00000
    105       2.6551      0.00000
    106       2.7159      0.00000
    107       2.8001      0.00000
    108       2.8929      0.00000
    109       3.2680      0.00000
    110       3.4496      0.00000
    111       3.5104      0.00000
    112       3.5287      0.00000
    113       3.5623      0.00000
    114       3.5838      0.00000
    115       3.6061      0.00000
    116       3.6328      0.00000
    117       3.6424      0.00000
    118       3.6701      0.00000
    119       3.7231      0.00000
    120       3.7608      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.4438      2.00000
      2     -16.4342      2.00000
      3     -16.4123      2.00000
      4     -16.4048      2.00000
      5     -15.6465      2.00000
      6     -15.6395      2.00000
      7     -15.6391      2.00000
      8     -15.6279      2.00000
      9     -15.6225      2.00000
     10     -15.6174      2.00000
     11     -15.6137      2.00000
     12     -15.6103      2.00000
     13     -13.5447      2.00000
     14     -13.5438      2.00000
     15     -13.5428      2.00000
     16     -13.5331      2.00000
     17     -13.5218      2.00000
     18     -13.5174      2.00000
     19     -13.5168      2.00000
     20     -13.5162      2.00000
     21     -10.6946      2.00000
     22     -10.6946      2.00000
     23     -10.6908      2.00000
     24     -10.6897      2.00000
     25     -10.6590      2.00000
     26     -10.6526      2.00000
     27     -10.6486      2.00000
     28     -10.6403      2.00000
     29      -8.7727      2.00000
     30      -8.7612      2.00000
     31      -8.6673      2.00000
     32      -8.6361      2.00000
     33      -6.3663      2.00000
     34      -6.3619      2.00000
     35      -6.3518      2.00000
     36      -6.3494      2.00000
     37      -5.7009      2.00000
     38      -5.6834      2.00000
     39      -5.6745      2.00000
     40      -5.6702      2.00000
     41      -5.6313      2.00000
     42      -5.6040      2.00000
     43      -5.5990      2.00000
     44      -5.5547      2.00000
     45      -4.9099      2.00000
     46      -4.9041      2.00000
     47      -4.7538      2.00000
     48      -4.7314      2.00000
     49      -4.1557      2.00000
     50      -4.1460      2.00000
     51      -4.1304      2.00000
     52      -4.1151      2.00000
     53      -4.0751      2.00000
     54      -4.0539      2.00000
     55      -4.0348      2.00000
     56      -4.0014      2.00000
     57      -3.9536      2.00000
     58      -3.9503      2.00000
     59      -3.9068      2.00000
     60      -3.8983      2.00000
     61      -3.8658      2.00000
     62      -3.8328      2.00000
     63      -3.8194      2.00000
     64      -3.7999      2.00000
     65      -3.0474      2.00000
     66      -3.0370      2.00000
     67      -2.8651      2.00000
     68      -2.8611      2.00000
     69      -1.6205      2.00000
     70      -1.6092      2.00000
     71      -1.6021      2.00000
     72      -1.5780      2.00000
     73      -1.5360      2.00000
     74      -1.4800      2.00000
     75      -1.4748      2.00000
     76      -1.4726      2.00000
     77      -1.4519      2.00000
     78      -1.4460      2.00000
     79      -1.3982      2.00000
     80      -1.3753      2.00000
     81      -1.3430      2.00000
     82      -1.3394      2.00000
     83      -1.3368      2.00000
     84      -1.2603      2.00000
     85      -1.1709      2.00000
     86      -1.1645      2.00000
     87      -1.1086      2.00000
     88      -1.1021      2.00000
     89      -1.0912      2.00000
     90      -1.0883      2.00000
     91      -1.0845      2.00000
     92      -1.0792      2.00000
     93      -1.0527      2.00000
     94      -1.0438      2.00000
     95      -0.7662      2.00000
     96      -0.7036      2.00000
     97       2.1530      0.00000
     98       2.2000      0.00000
     99       2.2634      0.00000
    100       2.2951      0.00000
    101       2.3091      0.00000
    102       2.4301      0.00000
    103       2.4489      0.00000
    104       2.5373      0.00000
    105       2.5914      0.00000
    106       2.6613      0.00000
    107       2.7544      0.00000
    108       2.8561      0.00000
    109       3.2856      0.00000
    110       3.3647      0.00000
    111       3.5172      0.00000
    112       3.5283      0.00000
    113       3.5662      0.00000
    114       3.6016      0.00000
    115       3.6226      0.00000
    116       3.6382      0.00000
    117       3.6730      0.00000
    118       3.7153      0.00000
    119       3.7547      0.00000
    120       3.7600      0.00000

 k-point     3 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -16.4437      2.00000
      2     -16.4250      2.00000
      3     -16.4151      2.00000
      4     -16.4091      2.00000
      5     -15.6521      2.00000
      6     -15.6404      2.00000
      7     -15.6329      2.00000
      8     -15.6319      2.00000
      9     -15.6195      2.00000
     10     -15.6185      2.00000
     11     -15.6137      2.00000
     12     -15.6126      2.00000
     13     -13.5496      2.00000
     14     -13.5398      2.00000
     15     -13.5329      2.00000
     16     -13.5313      2.00000
     17     -13.5240      2.00000
     18     -13.5236      2.00000
     19     -13.5201      2.00000
     20     -13.5107      2.00000
     21     -10.7040      2.00000
     22     -10.6939      2.00000
     23     -10.6746      2.00000
     24     -10.6716      2.00000
     25     -10.6616      2.00000
     26     -10.6600      2.00000
     27     -10.6581      2.00000
     28     -10.6470      2.00000
     29      -8.7627      2.00000
     30      -8.7523      2.00000
     31      -8.6802      2.00000
     32      -8.6491      2.00000
     33      -6.3678      2.00000
     34      -6.3624      2.00000
     35      -6.3532      2.00000
     36      -6.3394      2.00000
     37      -5.7088      2.00000
     38      -5.6939      2.00000
     39      -5.6740      2.00000
     40      -5.6551      2.00000
     41      -5.6317      2.00000
     42      -5.6053      2.00000
     43      -5.6042      2.00000
     44      -5.5383      2.00000
     45      -4.9539      2.00000
     46      -4.8181      2.00000
     47      -4.7715      2.00000
     48      -4.6594      2.00000
     49      -4.1823      2.00000
     50      -4.1583      2.00000
     51      -4.1376      2.00000
     52      -4.1242      2.00000
     53      -4.0991      2.00000
     54      -4.0633      2.00000
     55      -4.0487      2.00000
     56      -4.0330      2.00000
     57      -3.9950      2.00000
     58      -3.9744      2.00000
     59      -3.9004      2.00000
     60      -3.8750      2.00000
     61      -3.8731      2.00000
     62      -3.8643      2.00000
     63      -3.8080      2.00000
     64      -3.7675      2.00000
     65      -3.0490      2.00000
     66      -3.0242      2.00000
     67      -2.8896      2.00000
     68      -2.8590      2.00000
     69      -1.6148      2.00000
     70      -1.5960      2.00000
     71      -1.5704      2.00000
     72      -1.5605      2.00000
     73      -1.5497      2.00000
     74      -1.5434      2.00000
     75      -1.5172      2.00000
     76      -1.4723      2.00000
     77      -1.4492      2.00000
     78      -1.4111      2.00000
     79      -1.3884      2.00000
     80      -1.3312      2.00000
     81      -1.3204      2.00000
     82      -1.3098      2.00000
     83      -1.3025      2.00000
     84      -1.2264      2.00000
     85      -1.2194      2.00000
     86      -1.1768      2.00000
     87      -1.1224      2.00000
     88      -1.1074      2.00000
     89      -1.0967      2.00000
     90      -1.0916      2.00000
     91      -1.0778      2.00000
     92      -1.0719      2.00000
     93      -1.0545      2.00000
     94      -1.0439      2.00000
     95      -0.7221      2.00000
     96      -0.6858      2.00000
     97       2.1063      0.00000
     98       2.1980      0.00000
     99       2.2562      0.00000
    100       2.2904      0.00000
    101       2.3026      0.00000
    102       2.4038      0.00000
    103       2.4327      0.00000
    104       2.5462      0.00000
    105       2.6123      0.00000
    106       2.7000      0.00000
    107       2.7927      0.00000
    108       2.8115      0.00000
    109       3.2541      0.00000
    110       3.3983      0.00000
    111       3.4747      0.00000
    112       3.5124      0.00000
    113       3.5345      0.00000
    114       3.5794      0.00000
    115       3.5946      0.00000
    116       3.6216      0.00000
    117       3.6460      0.00000
    118       3.7018      0.00000
    119       3.7457      0.00000
    120       3.7885      0.00000

 k-point     4 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -16.4367      2.00000
      2     -16.4307      2.00000
      3     -16.4168      2.00000
      4     -16.4091      2.00000
      5     -15.6442      2.00000
      6     -15.6440      2.00000
      7     -15.6359      2.00000
      8     -15.6343      2.00000
      9     -15.6196      2.00000
     10     -15.6158      2.00000
     11     -15.6140      2.00000
     12     -15.6133      2.00000
     13     -13.5485      2.00000
     14     -13.5471      2.00000
     15     -13.5380      2.00000
     16     -13.5364      2.00000
     17     -13.5220      2.00000
     18     -13.5179      2.00000
     19     -13.5148      2.00000
     20     -13.5074      2.00000
     21     -10.6953      2.00000
     22     -10.6884      2.00000
     23     -10.6858      2.00000
     24     -10.6742      2.00000
     25     -10.6637      2.00000
     26     -10.6602      2.00000
     27     -10.6591      2.00000
     28     -10.6440      2.00000
     29      -8.7643      2.00000
     30      -8.7596      2.00000
     31      -8.6700      2.00000
     32      -8.6506      2.00000
     33      -6.3625      2.00000
     34      -6.3570      2.00000
     35      -6.3557      2.00000
     36      -6.3490      2.00000
     37      -5.7070      2.00000
     38      -5.6970      2.00000
     39      -5.6672      2.00000
     40      -5.6586      2.00000
     41      -5.6280      2.00000
     42      -5.6189      2.00000
     43      -5.5929      2.00000
     44      -5.5471      2.00000
     45      -4.8473      2.00000
     46      -4.8455      2.00000
     47      -4.7758      2.00000
     48      -4.7681      2.00000
     49      -4.1488      2.00000
     50      -4.1396      2.00000
     51      -4.1258      2.00000
     52      -4.1082      2.00000
     53      -4.0715      2.00000
     54      -4.0598      2.00000
     55      -4.0361      2.00000
     56      -4.0323      2.00000
     57      -3.9980      2.00000
     58      -3.9933      2.00000
     59      -3.9533      2.00000
     60      -3.9021      2.00000
     61      -3.8671      2.00000
     62      -3.8334      2.00000
     63      -3.8082      2.00000
     64      -3.7791      2.00000
     65      -3.0385      2.00000
     66      -3.0366      2.00000
     67      -2.8852      2.00000
     68      -2.8664      2.00000
     69      -1.6116      2.00000
     70      -1.6071      2.00000
     71      -1.5842      2.00000
     72      -1.5662      2.00000
     73      -1.5486      2.00000
     74      -1.5365      2.00000
     75      -1.5121      2.00000
     76      -1.4931      2.00000
     77      -1.4821      2.00000
     78      -1.4246      2.00000
     79      -1.4025      2.00000
     80      -1.3992      2.00000
     81      -1.3065      2.00000
     82      -1.2961      2.00000
     83      -1.2552      2.00000
     84      -1.2461      2.00000
     85      -1.1674      2.00000
     86      -1.1661      2.00000
     87      -1.1120      2.00000
     88      -1.1091      2.00000
     89      -1.0879      2.00000
     90      -1.0759      2.00000
     91      -1.0681      2.00000
     92      -1.0608      2.00000
     93      -1.0494      2.00000
     94      -1.0376      2.00000
     95      -0.7319      2.00000
     96      -0.6888      2.00000
     97       2.1251      0.00000
     98       2.1989      0.00000
     99       2.2672      0.00000
    100       2.3067      0.00000
    101       2.3409      0.00000
    102       2.3610      0.00000
    103       2.4486      0.00000
    104       2.5058      0.00000
    105       2.6562      0.00000
    106       2.6891      0.00000
    107       2.7134      0.00000
    108       2.7918      0.00000
    109       3.2933      0.00000
    110       3.3150      0.00000
    111       3.5068      0.00000
    112       3.5313      0.00000
    113       3.5400      0.00000
    114       3.5447      0.00000
    115       3.5937      0.00000
    116       3.6210      0.00000
    117       3.6591      0.00000
    118       3.7013      0.00000
    119       3.7219      0.00000
    120       3.7835      0.00000

 k-point     5 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -16.4313      2.00000
      2     -16.4294      2.00000
      3     -16.4169      2.00000
      4     -16.4134      2.00000
      5     -15.6514      2.00000
      6     -15.6422      2.00000
      7     -15.6362      2.00000
      8     -15.6321      2.00000
      9     -15.6235      2.00000
     10     -15.6150      2.00000
     11     -15.6143      2.00000
     12     -15.6113      2.00000
     13     -13.5497      2.00000
     14     -13.5479      2.00000
     15     -13.5308      2.00000
     16     -13.5252      2.00000
     17     -13.5220      2.00000
     18     -13.5206      2.00000
     19     -13.5170      2.00000
     20     -13.5142      2.00000
     21     -10.6871      2.00000
     22     -10.6867      2.00000
     23     -10.6839      2.00000
     24     -10.6802      2.00000
     25     -10.6752      2.00000
     26     -10.6637      2.00000
     27     -10.6482      2.00000
     28     -10.6456      2.00000
     29      -8.7674      2.00000
     30      -8.7449      2.00000
     31      -8.6742      2.00000
     32      -8.6654      2.00000
     33      -6.3649      2.00000
     34      -6.3601      2.00000
     35      -6.3514      2.00000
     36      -6.3393      2.00000
     37      -5.7143      2.00000
     38      -5.7102      2.00000
     39      -5.7017      2.00000
     40      -5.6967      2.00000
     41      -5.5841      2.00000
     42      -5.5803      2.00000
     43      -5.5618      2.00000
     44      -5.5589      2.00000
     45      -4.8502      2.00000
     46      -4.8073      2.00000
     47      -4.7530      2.00000
     48      -4.7526      2.00000
     49      -4.1756      2.00000
     50      -4.1665      2.00000
     51      -4.0960      2.00000
     52      -4.0852      2.00000
     53      -4.0717      2.00000
     54      -4.0580      2.00000
     55      -4.0486      2.00000
     56      -4.0267      2.00000
     57      -4.0256      2.00000
     58      -4.0032      2.00000
     59      -3.9252      2.00000
     60      -3.9192      2.00000
     61      -3.8777      2.00000
     62      -3.8668      2.00000
     63      -3.8641      2.00000
     64      -3.8287      2.00000
     65      -3.0318      2.00000
     66      -3.0211      2.00000
     67      -2.8825      2.00000
     68      -2.8657      2.00000
     69      -1.6418      2.00000
     70      -1.6237      2.00000
     71      -1.5623      2.00000
     72      -1.5593      2.00000
     73      -1.5459      2.00000
     74      -1.5334      2.00000
     75      -1.4854      2.00000
     76      -1.4699      2.00000
     77      -1.4135      2.00000
     78      -1.3865      2.00000
     79      -1.3568      2.00000
     80      -1.3515      2.00000
     81      -1.3186      2.00000
     82      -1.3113      2.00000
     83      -1.2756      2.00000
     84      -1.2734      2.00000
     85      -1.2243      2.00000
     86      -1.2188      2.00000
     87      -1.1287      2.00000
     88      -1.1251      2.00000
     89      -1.0967      2.00000
     90      -1.0869      2.00000
     91      -1.0641      2.00000
     92      -1.0347      2.00000
     93      -1.0259      2.00000
     94      -1.0134      2.00000
     95      -0.6840      2.00000
     96      -0.6710      2.00000
     97       2.1562      0.00000
     98       2.1861      0.00000
     99       2.2121      0.00000
    100       2.2662      0.00000
    101       2.3624      0.00000
    102       2.3963      0.00000
    103       2.4251      0.00000
    104       2.4582      0.00000
    105       2.6480      0.00000
    106       2.6836      0.00000
    107       2.7654      0.00000
    108       2.7704      0.00000
    109       3.2684      0.00000
    110       3.3310      0.00000
    111       3.4266      0.00000
    112       3.4833      0.00000
    113       3.5004      0.00000
    114       3.5152      0.00000
    115       3.5796      0.00000
    116       3.6459      0.00000
    117       3.6838      0.00000
    118       3.7321      0.00000
    119       3.7724      0.00000
    120       3.8043      0.00000

 k-point     6 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -16.4314      2.00000
      2     -16.4293      2.00000
      3     -16.4168      2.00000
      4     -16.4134      2.00000
      5     -15.6575      2.00000
      6     -15.6521      2.00000
      7     -15.6358      2.00000
      8     -15.6242      2.00000
      9     -15.6181      2.00000
     10     -15.6166      2.00000
     11     -15.6129      2.00000
     12     -15.6085      2.00000
     13     -13.5522      2.00000
     14     -13.5495      2.00000
     15     -13.5481      2.00000
     16     -13.5373      2.00000
     17     -13.5227      2.00000
     18     -13.5120      2.00000
     19     -13.5079      2.00000
     20     -13.4980      2.00000
     21     -10.6872      2.00000
     22     -10.6872      2.00000
     23     -10.6867      2.00000
     24     -10.6765      2.00000
     25     -10.6637      2.00000
     26     -10.6581      2.00000
     27     -10.6565      2.00000
     28     -10.6551      2.00000
     29      -8.7673      2.00000
     30      -8.7448      2.00000
     31      -8.6742      2.00000
     32      -8.6652      2.00000
     33      -6.3655      2.00000
     34      -6.3625      2.00000
     35      -6.3521      2.00000
     36      -6.3396      2.00000
     37      -5.7190      2.00000
     38      -5.7136      2.00000
     39      -5.6921      2.00000
     40      -5.6808      2.00000
     41      -5.6242      2.00000
     42      -5.6035      2.00000
     43      -5.5520      2.00000
     44      -5.5300      2.00000
     45      -4.8265      2.00000
     46      -4.7789      2.00000
     47      -4.7348      2.00000
     48      -4.7314      2.00000
     49      -4.1962      2.00000
     50      -4.1676      2.00000
     51      -4.1629      2.00000
     52      -4.1467      2.00000
     53      -4.1190      2.00000
     54      -4.0983      2.00000
     55      -4.0949      2.00000
     56      -4.0525      2.00000
     57      -4.0319      2.00000
     58      -4.0070      2.00000
     59      -3.9803      2.00000
     60      -3.9179      2.00000
     61      -3.7940      2.00000
     62      -3.7791      2.00000
     63      -3.7764      2.00000
     64      -3.7587      2.00000
     65      -3.0353      2.00000
     66      -3.0146      2.00000
     67      -2.8934      2.00000
     68      -2.8678      2.00000
     69      -1.6526      2.00000
     70      -1.6194      2.00000
     71      -1.6135      2.00000
     72      -1.5949      2.00000
     73      -1.5654      2.00000
     74      -1.5350      2.00000
     75      -1.5215      2.00000
     76      -1.5065      2.00000
     77      -1.4875      2.00000
     78      -1.4480      2.00000
     79      -1.3860      2.00000
     80      -1.3523      2.00000
     81      -1.2664      2.00000
     82      -1.2409      2.00000
     83      -1.2378      2.00000
     84      -1.2101      2.00000
     85      -1.1689      2.00000
     86      -1.1395      2.00000
     87      -1.1388      2.00000
     88      -1.1362      2.00000
     89      -1.0771      2.00000
     90      -1.0607      2.00000
     91      -1.0584      2.00000
     92      -1.0464      2.00000
     93      -1.0377      2.00000
     94      -1.0246      2.00000
     95      -0.6986      2.00000
     96      -0.6680      2.00000
     97       2.1366      0.00000
     98       2.2311      0.00000
     99       2.2411      0.00000
    100       2.2767      0.00000
    101       2.3486      0.00000
    102       2.3803      0.00000
    103       2.3912      0.00000
    104       2.4017      0.00000
    105       2.6262      0.00000
    106       2.6803      0.00000
    107       2.7770      0.00000
    108       2.7952      0.00000
    109       3.2794      0.00000
    110       3.2928      0.00000
    111       3.4688      0.00000
    112       3.5042      0.00000
    113       3.5380      0.00000
    114       3.5459      0.00000
    115       3.5652      0.00000
    116       3.6209      0.00000
    117       3.6476      0.00000
    118       3.6813      0.00000
    119       3.7433      0.00000
    120       3.7954      0.00000

 k-point     7 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -16.4489      2.00000
      2     -16.4229      2.00000
      3     -16.4152      2.00000
      4     -16.4072      2.00000
      5     -15.6567      2.00000
      6     -15.6413      2.00000
      7     -15.6366      2.00000
      8     -15.6260      2.00000
      9     -15.6252      2.00000
     10     -15.6141      2.00000
     11     -15.6100      2.00000
     12     -15.6084      2.00000
     13     -13.5473      2.00000
     14     -13.5452      2.00000
     15     -13.5416      2.00000
     16     -13.5303      2.00000
     17     -13.5245      2.00000
     18     -13.5205      2.00000
     19     -13.5202      2.00000
     20     -13.5054      2.00000
     21     -10.7094      2.00000
     22     -10.6947      2.00000
     23     -10.6846      2.00000
     24     -10.6635      2.00000
     25     -10.6632      2.00000
     26     -10.6599      2.00000
     27     -10.6494      2.00000
     28     -10.6461      2.00000
     29      -8.7499      2.00000
     30      -8.7402      2.00000
     31      -8.6958      2.00000
     32      -8.6537      2.00000
     33      -6.3778      2.00000
     34      -6.3617      2.00000
     35      -6.3468      2.00000
     36      -6.3428      2.00000
     37      -5.6928      2.00000
     38      -5.6883      2.00000
     39      -5.6670      2.00000
     40      -5.6556      2.00000
     41      -5.6282      2.00000
     42      -5.6239      2.00000
     43      -5.6121      2.00000
     44      -5.5503      2.00000
     45      -5.0041      2.00000
     46      -4.8207      2.00000
     47      -4.6995      2.00000
     48      -4.6649      2.00000
     49      -4.2261      2.00000
     50      -4.1632      2.00000
     51      -4.1520      2.00000
     52      -4.1344      2.00000
     53      -4.1323      2.00000
     54      -4.0964      2.00000
     55      -4.0647      2.00000
     56      -4.0229      2.00000
     57      -3.9974      2.00000
     58      -3.9510      2.00000
     59      -3.9266      2.00000
     60      -3.8653      2.00000
     61      -3.8400      2.00000
     62      -3.8067      2.00000
     63      -3.7594      2.00000
     64      -3.7175      2.00000
     65      -3.0350      2.00000
     66      -2.9999      2.00000
     67      -2.9121      2.00000
     68      -2.8791      2.00000
     69      -1.6344      2.00000
     70      -1.6030      2.00000
     71      -1.5966      2.00000
     72      -1.5792      2.00000
     73      -1.5496      2.00000
     74      -1.5313      2.00000
     75      -1.4933      2.00000
     76      -1.4703      2.00000
     77      -1.4535      2.00000
     78      -1.4289      2.00000
     79      -1.3988      2.00000
     80      -1.3675      2.00000
     81      -1.3338      2.00000
     82      -1.3016      2.00000
     83      -1.2894      2.00000
     84      -1.1824      2.00000
     85      -1.1706      2.00000
     86      -1.1285      2.00000
     87      -1.1196      2.00000
     88      -1.1002      2.00000
     89      -1.0896      2.00000
     90      -1.0840      2.00000
     91      -1.0812      2.00000
     92      -1.0698      2.00000
     93      -1.0662      2.00000
     94      -1.0352      2.00000
     95      -0.8139      2.00000
     96      -0.7497      2.00000
     97       2.0683      0.00000
     98       2.1713      0.00000
     99       2.2356      0.00000
    100       2.2991      0.00000
    101       2.3018      0.00000
    102       2.3977      0.00000
    103       2.4405      0.00000
    104       2.5789      0.00000
    105       2.6612      0.00000
    106       2.6989      0.00000
    107       2.7914      0.00000
    108       2.8766      0.00000
    109       3.2549      0.00000
    110       3.4822      0.00000
    111       3.4939      0.00000
    112       3.5059      0.00000
    113       3.5415      0.00000
    114       3.5472      0.00000
    115       3.5835      0.00000
    116       3.5925      0.00000
    117       3.6630      0.00000
    118       3.6707      0.00000
    119       3.7150      0.00000
    120       3.7449      0.00000

 k-point     8 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -16.4398      2.00000
      2     -16.4313      2.00000
      3     -16.4153      2.00000
      4     -16.4084      2.00000
      5     -15.6460      2.00000
      6     -15.6383      2.00000
      7     -15.6367      2.00000
      8     -15.6309      2.00000
      9     -15.6245      2.00000
     10     -15.6145      2.00000
     11     -15.6145      2.00000
     12     -15.6125      2.00000
     13     -13.5476      2.00000
     14     -13.5469      2.00000
     15     -13.5390      2.00000
     16     -13.5271      2.00000
     17     -13.5247      2.00000
     18     -13.5177      2.00000
     19     -13.5167      2.00000
     20     -13.5156      2.00000
     21     -10.6974      2.00000
     22     -10.6927      2.00000
     23     -10.6868      2.00000
     24     -10.6864      2.00000
     25     -10.6604      2.00000
     26     -10.6518      2.00000
     27     -10.6498      2.00000
     28     -10.6446      2.00000
     29      -8.7581      2.00000
     30      -8.7526      2.00000
     31      -8.6772      2.00000
     32      -8.6525      2.00000
     33      -6.3642      2.00000
     34      -6.3610      2.00000
     35      -6.3527      2.00000
     36      -6.3510      2.00000
     37      -5.6927      2.00000
     38      -5.6910      2.00000
     39      -5.6685      2.00000
     40      -5.6477      2.00000
     41      -5.6379      2.00000
     42      -5.6067      2.00000
     43      -5.5989      2.00000
     44      -5.5779      2.00000
     45      -4.8857      2.00000
     46      -4.8748      2.00000
     47      -4.7787      2.00000
     48      -4.7502      2.00000
     49      -4.1424      2.00000
     50      -4.1358      2.00000
     51      -4.1207      2.00000
     52      -4.1056      2.00000
     53      -4.0689      2.00000
     54      -4.0557      2.00000
     55      -4.0459      2.00000
     56      -4.0163      2.00000
     57      -3.9881      2.00000
     58      -3.9719      2.00000
     59      -3.9107      2.00000
     60      -3.8891      2.00000
     61      -3.8484      2.00000
     62      -3.8359      2.00000
     63      -3.8144      2.00000
     64      -3.8132      2.00000
     65      -3.0280      2.00000
     66      -3.0172      2.00000
     67      -2.8926      2.00000
     68      -2.8868      2.00000
     69      -1.6295      2.00000
     70      -1.6175      2.00000
     71      -1.5899      2.00000
     72      -1.5883      2.00000
     73      -1.5544      2.00000
     74      -1.5124      2.00000
     75      -1.4964      2.00000
     76      -1.4919      2.00000
     77      -1.4094      2.00000
     78      -1.4078      2.00000
     79      -1.3913      2.00000
     80      -1.3694      2.00000
     81      -1.3582      2.00000
     82      -1.3362      2.00000
     83      -1.2940      2.00000
     84      -1.2635      2.00000
     85      -1.1456      2.00000
     86      -1.1143      2.00000
     87      -1.1077      2.00000
     88      -1.1067      2.00000
     89      -1.0829      2.00000
     90      -1.0751      2.00000
     91      -1.0566      2.00000
     92      -1.0549      2.00000
     93      -1.0463      2.00000
     94      -1.0365      2.00000
     95      -0.8175      2.00000
     96      -0.7536      2.00000
     97       2.1334      0.00000
     98       2.1402      0.00000
     99       2.2656      0.00000
    100       2.2857      0.00000
    101       2.2939      0.00000
    102       2.4182      0.00000
    103       2.5154      0.00000
    104       2.5501      0.00000
    105       2.6259      0.00000
    106       2.6593      0.00000
    107       2.7441      0.00000
    108       2.8415      0.00000
    109       3.2892      0.00000
    110       3.4247      0.00000
    111       3.4912      0.00000
    112       3.4972      0.00000
    113       3.5398      0.00000
    114       3.5457      0.00000
    115       3.5733      0.00000
    116       3.6247      0.00000
    117       3.6697      0.00000
    118       3.6973      0.00000
    119       3.7222      0.00000
    120       3.7431      0.00000

 k-point     9 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -16.4484      2.00000
      2     -16.4221      2.00000
      3     -16.4152      2.00000
      4     -16.4076      2.00000
      5     -15.6538      2.00000
      6     -15.6429      2.00000
      7     -15.6322      2.00000
      8     -15.6273      2.00000
      9     -15.6266      2.00000
     10     -15.6163      2.00000
     11     -15.6121      2.00000
     12     -15.6094      2.00000
     13     -13.5452      2.00000
     14     -13.5434      2.00000
     15     -13.5397      2.00000
     16     -13.5308      2.00000
     17     -13.5259      2.00000
     18     -13.5230      2.00000
     19     -13.5175      2.00000
     20     -13.5076      2.00000
     21     -10.7091      2.00000
     22     -10.6901      2.00000
     23     -10.6807      2.00000
     24     -10.6700      2.00000
     25     -10.6665      2.00000
     26     -10.6559      2.00000
     27     -10.6504      2.00000
     28     -10.6483      2.00000
     29      -8.7464      2.00000
     30      -8.7453      2.00000
     31      -8.6947      2.00000
     32      -8.6564      2.00000
     33      -6.3754      2.00000
     34      -6.3578      2.00000
     35      -6.3480      2.00000
     36      -6.3427      2.00000
     37      -5.6902      2.00000
     38      -5.6786      2.00000
     39      -5.6712      2.00000
     40      -5.6412      2.00000
     41      -5.6385      2.00000
     42      -5.6325      2.00000
     43      -5.6088      2.00000
     44      -5.5585      2.00000
     45      -4.9952      2.00000
     46      -4.7667      2.00000
     47      -4.7548      2.00000
     48      -4.6709      2.00000
     49      -4.1918      2.00000
     50      -4.1582      2.00000
     51      -4.1572      2.00000
     52      -4.1421      2.00000
     53      -4.1156      2.00000
     54      -4.1055      2.00000
     55      -4.0673      2.00000
     56      -4.0307      2.00000
     57      -3.9842      2.00000
     58      -3.9218      2.00000
     59      -3.9046      2.00000
     60      -3.8792      2.00000
     61      -3.8494      2.00000
     62      -3.8245      2.00000
     63      -3.8086      2.00000
     64      -3.7409      2.00000
     65      -3.0309      2.00000
     66      -3.0107      2.00000
     67      -2.9070      2.00000
     68      -2.8897      2.00000
     69      -1.6164      2.00000
     70      -1.6007      2.00000
     71      -1.5963      2.00000
     72      -1.5720      2.00000
     73      -1.5538      2.00000
     74      -1.5053      2.00000
     75      -1.4886      2.00000
     76      -1.4789      2.00000
     77      -1.4584      2.00000
     78      -1.4269      2.00000
     79      -1.3718      2.00000
     80      -1.3501      2.00000
     81      -1.3369      2.00000
     82      -1.3221      2.00000
     83      -1.3026      2.00000
     84      -1.2000      2.00000
     85      -1.1983      2.00000
     86      -1.1237      2.00000
     87      -1.1222      2.00000
     88      -1.1099      2.00000
     89      -1.0978      2.00000
     90      -1.0799      2.00000
     91      -1.0754      2.00000
     92      -1.0622      2.00000
     93      -1.0546      2.00000
     94      -1.0113      2.00000
     95      -0.8031      2.00000
     96      -0.7601      2.00000
     97       2.1105      0.00000
     98       2.2456      0.00000
     99       2.2515      0.00000
    100       2.3004      0.00000
    101       2.3116      0.00000
    102       2.3615      0.00000
    103       2.4042      0.00000
    104       2.5307      0.00000
    105       2.6534      0.00000
    106       2.6974      0.00000
    107       2.7649      0.00000
    108       2.8428      0.00000
    109       3.2916      0.00000
    110       3.4016      0.00000
    111       3.5049      0.00000
    112       3.5201      0.00000
    113       3.5332      0.00000
    114       3.6063      0.00000
    115       3.6220      0.00000
    116       3.6238      0.00000
    117       3.6422      0.00000
    118       3.7064      0.00000
    119       3.7205      0.00000
    120       3.7633      0.00000

 k-point    10 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -16.4403      2.00000
      2     -16.4318      2.00000
      3     -16.4143      2.00000
      4     -16.4072      2.00000
      5     -15.6440      2.00000
      6     -15.6429      2.00000
      7     -15.6407      2.00000
      8     -15.6277      2.00000
      9     -15.6245      2.00000
     10     -15.6157      2.00000
     11     -15.6142      2.00000
     12     -15.6104      2.00000
     13     -13.5475      2.00000
     14     -13.5432      2.00000
     15     -13.5425      2.00000
     16     -13.5359      2.00000
     17     -13.5260      2.00000
     18     -13.5175      2.00000
     19     -13.5114      2.00000
     20     -13.5092      2.00000
     21     -10.6951      2.00000
     22     -10.6875      2.00000
     23     -10.6855      2.00000
     24     -10.6847      2.00000
     25     -10.6612      2.00000
     26     -10.6600      2.00000
     27     -10.6566      2.00000
     28     -10.6402      2.00000
     29      -8.7557      2.00000
     30      -8.7483      2.00000
     31      -8.6810      2.00000
     32      -8.6583      2.00000
     33      -6.3632      2.00000
     34      -6.3610      2.00000
     35      -6.3516      2.00000
     36      -6.3488      2.00000
     37      -5.6912      2.00000
     38      -5.6780      2.00000
     39      -5.6648      2.00000
     40      -5.6602      2.00000
     41      -5.6308      2.00000
     42      -5.6166      2.00000
     43      -5.6076      2.00000
     44      -5.5742      2.00000
     45      -4.8895      2.00000
     46      -4.8657      2.00000
     47      -4.7476      2.00000
     48      -4.7430      2.00000
     49      -4.1467      2.00000
     50      -4.1459      2.00000
     51      -4.1203      2.00000
     52      -4.1102      2.00000
     53      -4.1011      2.00000
     54      -4.0467      2.00000
     55      -4.0375      2.00000
     56      -4.0332      2.00000
     57      -4.0006      2.00000
     58      -3.9748      2.00000
     59      -3.9483      2.00000
     60      -3.8874      2.00000
     61      -3.8360      2.00000
     62      -3.8357      2.00000
     63      -3.8089      2.00000
     64      -3.7831      2.00000
     65      -3.0266      2.00000
     66      -3.0207      2.00000
     67      -2.8994      2.00000
     68      -2.8974      2.00000
     69      -1.6220      2.00000
     70      -1.6118      2.00000
     71      -1.5978      2.00000
     72      -1.5732      2.00000
     73      -1.5627      2.00000
     74      -1.5178      2.00000
     75      -1.4860      2.00000
     76      -1.4666      2.00000
     77      -1.4663      2.00000
     78      -1.4424      2.00000
     79      -1.3916      2.00000
     80      -1.3750      2.00000
     81      -1.3368      2.00000
     82      -1.3230      2.00000
     83      -1.2822      2.00000
     84      -1.2186      2.00000
     85      -1.1243      2.00000
     86      -1.1170      2.00000
     87      -1.1147      2.00000
     88      -1.1114      2.00000
     89      -1.0852      2.00000
     90      -1.0757      2.00000
     91      -1.0664      2.00000
     92      -1.0572      2.00000
     93      -1.0409      2.00000
     94      -1.0233      2.00000
     95      -0.8047      2.00000
     96      -0.7741      2.00000
     97       2.1578      0.00000
     98       2.2286      0.00000
     99       2.2877      0.00000
    100       2.2953      0.00000
    101       2.3196      0.00000
    102       2.3763      0.00000
    103       2.4455      0.00000
    104       2.4962      0.00000
    105       2.5919      0.00000
    106       2.6500      0.00000
    107       2.7523      0.00000
    108       2.8106      0.00000
    109       3.3323      0.00000
    110       3.3347      0.00000
    111       3.5248      0.00000
    112       3.5424      0.00000
    113       3.5521      0.00000
    114       3.5732      0.00000
    115       3.6052      0.00000
    116       3.6188      0.00000
    117       3.6467      0.00000
    118       3.6895      0.00000
    119       3.7316      0.00000
    120       3.7499      0.00000

 k-point    11 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -16.4330      2.00000
      2     -16.4321      2.00000
      3     -16.4143      2.00000
      4     -16.4122      2.00000
      5     -15.6463      2.00000
      6     -15.6415      2.00000
      7     -15.6404      2.00000
      8     -15.6279      2.00000
      9     -15.6248      2.00000
     10     -15.6173      2.00000
     11     -15.6134      2.00000
     12     -15.6133      2.00000
     13     -13.5500      2.00000
     14     -13.5407      2.00000
     15     -13.5344      2.00000
     16     -13.5257      2.00000
     17     -13.5256      2.00000
     18     -13.5190      2.00000
     19     -13.5174      2.00000
     20     -13.5158      2.00000
     21     -10.6902      2.00000
     22     -10.6887      2.00000
     23     -10.6850      2.00000
     24     -10.6776      2.00000
     25     -10.6731      2.00000
     26     -10.6580      2.00000
     27     -10.6502      2.00000
     28     -10.6479      2.00000
     29      -8.7535      2.00000
     30      -8.7328      2.00000
     31      -8.6883      2.00000
     32      -8.6759      2.00000
     33      -6.3663      2.00000
     34      -6.3559      2.00000
     35      -6.3542      2.00000
     36      -6.3403      2.00000
     37      -5.6971      2.00000
     38      -5.6956      2.00000
     39      -5.6840      2.00000
     40      -5.6809      2.00000
     41      -5.6078      2.00000
     42      -5.5999      2.00000
     43      -5.5755      2.00000
     44      -5.5740      2.00000
     45      -4.8852      2.00000
     46      -4.8371      2.00000
     47      -4.7591      2.00000
     48      -4.7007      2.00000
     49      -4.1613      2.00000
     50      -4.1362      2.00000
     51      -4.1259      2.00000
     52      -4.1196      2.00000
     53      -4.0911      2.00000
     54      -4.0711      2.00000
     55      -4.0327      2.00000
     56      -4.0039      2.00000
     57      -3.9963      2.00000
     58      -3.9800      2.00000
     59      -3.9612      2.00000
     60      -3.8990      2.00000
     61      -3.8836      2.00000
     62      -3.8641      2.00000
     63      -3.8285      2.00000
     64      -3.8222      2.00000
     65      -3.0171      2.00000
     66      -3.0063      2.00000
     67      -2.9109      2.00000
     68      -2.8992      2.00000
     69      -1.6345      2.00000
     70      -1.5944      2.00000
     71      -1.5667      2.00000
     72      -1.5656      2.00000
     73      -1.5520      2.00000
     74      -1.5270      2.00000
     75      -1.5261      2.00000
     76      -1.4485      2.00000
     77      -1.4466      2.00000
     78      -1.3896      2.00000
     79      -1.3400      2.00000
     80      -1.3284      2.00000
     81      -1.3236      2.00000
     82      -1.3016      2.00000
     83      -1.2813      2.00000
     84      -1.2652      2.00000
     85      -1.2268      2.00000
     86      -1.1551      2.00000
     87      -1.1284      2.00000
     88      -1.1256      2.00000
     89      -1.0923      2.00000
     90      -1.0905      2.00000
     91      -1.0568      2.00000
     92      -1.0314      2.00000
     93      -1.0243      2.00000
     94      -1.0014      2.00000
     95      -0.7599      2.00000
     96      -0.7377      2.00000
     97       2.1904      0.00000
     98       2.2059      0.00000
     99       2.2405      0.00000
    100       2.2599      0.00000
    101       2.3177      0.00000
    102       2.3468      0.00000
    103       2.4745      0.00000
    104       2.4760      0.00000
    105       2.6392      0.00000
    106       2.7102      0.00000
    107       2.7377      0.00000
    108       2.7577      0.00000
    109       3.2896      0.00000
    110       3.3689      0.00000
    111       3.4299      0.00000
    112       3.4763      0.00000
    113       3.5265      0.00000
    114       3.5459      0.00000
    115       3.5722      0.00000
    116       3.6027      0.00000
    117       3.6888      0.00000
    118       3.6980      0.00000
    119       3.7502      0.00000
    120       3.7734      0.00000

 k-point    12 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -16.4325      2.00000
      2     -16.4310      2.00000
      3     -16.4152      2.00000
      4     -16.4128      2.00000
      5     -15.6514      2.00000
      6     -15.6497      2.00000
      7     -15.6381      2.00000
      8     -15.6255      2.00000
      9     -15.6190      2.00000
     10     -15.6179      2.00000
     11     -15.6131      2.00000
     12     -15.6097      2.00000
     13     -13.5498      2.00000
     14     -13.5490      2.00000
     15     -13.5465      2.00000
     16     -13.5341      2.00000
     17     -13.5263      2.00000
     18     -13.5120      2.00000
     19     -13.5108      2.00000
     20     -13.5006      2.00000
     21     -10.6875      2.00000
     22     -10.6847      2.00000
     23     -10.6841      2.00000
     24     -10.6773      2.00000
     25     -10.6705      2.00000
     26     -10.6640      2.00000
     27     -10.6519      2.00000
     28     -10.6512      2.00000
     29      -8.7531      2.00000
     30      -8.7339      2.00000
     31      -8.6865      2.00000
     32      -8.6769      2.00000
     33      -6.3638      2.00000
     34      -6.3602      2.00000
     35      -6.3531      2.00000
     36      -6.3426      2.00000
     37      -5.7009      2.00000
     38      -5.6969      2.00000
     39      -5.6744      2.00000
     40      -5.6694      2.00000
     41      -5.6332      2.00000
     42      -5.6150      2.00000
     43      -5.5775      2.00000
     44      -5.5547      2.00000
     45      -4.8424      2.00000
     46      -4.8073      2.00000
     47      -4.7442      2.00000
     48      -4.7370      2.00000
     49      -4.1709      2.00000
     50      -4.1605      2.00000
     51      -4.1318      2.00000
     52      -4.1235      2.00000
     53      -4.1069      2.00000
     54      -4.0907      2.00000
     55      -4.0734      2.00000
     56      -4.0518      2.00000
     57      -4.0279      2.00000
     58      -4.0256      2.00000
     59      -3.9718      2.00000
     60      -3.8851      2.00000
     61      -3.8168      2.00000
     62      -3.7976      2.00000
     63      -3.7865      2.00000
     64      -3.7683      2.00000
     65      -3.0187      2.00000
     66      -3.0045      2.00000
     67      -2.9187      2.00000
     68      -2.9020      2.00000
     69      -1.6450      2.00000
     70      -1.6242      2.00000
     71      -1.5918      2.00000
     72      -1.5862      2.00000
     73      -1.5572      2.00000
     74      -1.5435      2.00000
     75      -1.5127      2.00000
     76      -1.4953      2.00000
     77      -1.4854      2.00000
     78      -1.4441      2.00000
     79      -1.4035      2.00000
     80      -1.3506      2.00000
     81      -1.3024      2.00000
     82      -1.2406      2.00000
     83      -1.2121      2.00000
     84      -1.2000      2.00000
     85      -1.1459      2.00000
     86      -1.1395      2.00000
     87      -1.1255      2.00000
     88      -1.1040      2.00000
     89      -1.0887      2.00000
     90      -1.0644      2.00000
     91      -1.0625      2.00000
     92      -1.0437      2.00000
     93      -1.0264      2.00000
     94      -1.0186      2.00000
     95      -0.7589      2.00000
     96      -0.7526      2.00000
     97       2.1629      0.00000
     98       2.2406      0.00000
     99       2.2715      0.00000
    100       2.2765      0.00000
    101       2.3565      0.00000
    102       2.3724      0.00000
    103       2.3874      0.00000
    104       2.4020      0.00000
    105       2.6521      0.00000
    106       2.6724      0.00000
    107       2.7519      0.00000
    108       2.7560      0.00000
    109       3.2894      0.00000
    110       3.3527      0.00000
    111       3.4614      0.00000
    112       3.4683      0.00000
    113       3.5380      0.00000
    114       3.5581      0.00000
    115       3.6160      0.00000
    116       3.6348      0.00000
    117       3.6513      0.00000
    118       3.7080      0.00000
    119       3.7352      0.00000
    120       3.7820      0.00000

 k-point    13 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -16.4336      2.00000
      2     -16.4328      2.00000
      3     -16.4140      2.00000
      4     -16.4121      2.00000
      5     -15.6504      2.00000
      6     -15.6438      2.00000
      7     -15.6381      2.00000
      8     -15.6267      2.00000
      9     -15.6252      2.00000
     10     -15.6150      2.00000
     11     -15.6123      2.00000
     12     -15.6112      2.00000
     13     -13.5518      2.00000
     14     -13.5412      2.00000
     15     -13.5378      2.00000
     16     -13.5265      2.00000
     17     -13.5245      2.00000
     18     -13.5192      2.00000
     19     -13.5169      2.00000
     20     -13.5128      2.00000
     21     -10.6957      2.00000
     22     -10.6952      2.00000
     23     -10.6830      2.00000
     24     -10.6695      2.00000
     25     -10.6678      2.00000
     26     -10.6593      2.00000
     27     -10.6580      2.00000
     28     -10.6421      2.00000
     29      -8.7551      2.00000
     30      -8.7296      2.00000
     31      -8.6901      2.00000
     32      -8.6725      2.00000
     33      -6.3701      2.00000
     34      -6.3588      2.00000
     35      -6.3530      2.00000
     36      -6.3400      2.00000
     37      -5.7004      2.00000
     38      -5.6950      2.00000
     39      -5.6870      2.00000
     40      -5.6860      2.00000
     41      -5.6088      2.00000
     42      -5.5932      2.00000
     43      -5.5802      2.00000
     44      -5.5631      2.00000
     45      -4.9039      2.00000
     46      -4.8622      2.00000
     47      -4.7428      2.00000
     48      -4.6752      2.00000
     49      -4.1762      2.00000
     50      -4.1499      2.00000
     51      -4.1471      2.00000
     52      -4.0998      2.00000
     53      -4.0909      2.00000
     54      -4.0604      2.00000
     55      -4.0486      2.00000
     56      -4.0214      2.00000
     57      -4.0205      2.00000
     58      -3.9900      2.00000
     59      -3.9597      2.00000
     60      -3.9018      2.00000
     61      -3.8619      2.00000
     62      -3.8428      2.00000
     63      -3.8013      2.00000
     64      -3.7801      2.00000
     65      -3.0198      2.00000
     66      -2.9977      2.00000
     67      -2.9176      2.00000
     68      -2.8854      2.00000
     69      -1.6293      2.00000
     70      -1.6269      2.00000
     71      -1.5819      2.00000
     72      -1.5617      2.00000
     73      -1.5524      2.00000
     74      -1.5278      2.00000
     75      -1.5155      2.00000
     76      -1.4695      2.00000
     77      -1.4489      2.00000
     78      -1.3826      2.00000
     79      -1.3504      2.00000
     80      -1.3213      2.00000
     81      -1.3140      2.00000
     82      -1.3135      2.00000
     83      -1.2787      2.00000
     84      -1.2662      2.00000
     85      -1.1969      2.00000
     86      -1.1405      2.00000
     87      -1.1322      2.00000
     88      -1.1300      2.00000
     89      -1.1047      2.00000
     90      -1.0724      2.00000
     91      -1.0643      2.00000
     92      -1.0505      2.00000
     93      -1.0292      2.00000
     94      -1.0059      2.00000
     95      -0.7612      2.00000
     96      -0.7356      2.00000
     97       2.1273      0.00000
     98       2.1371      0.00000
     99       2.2227      0.00000
    100       2.2945      0.00000
    101       2.3404      0.00000
    102       2.3481      0.00000
    103       2.4925      0.00000
    104       2.5159      0.00000
    105       2.6300      0.00000
    106       2.7100      0.00000
    107       2.7485      0.00000
    108       2.8387      0.00000
    109       3.2740      0.00000
    110       3.4057      0.00000
    111       3.4068      0.00000
    112       3.4633      0.00000
    113       3.5257      0.00000
    114       3.5534      0.00000
    115       3.5639      0.00000
    116       3.6239      0.00000
    117       3.6476      0.00000
    118       3.6720      0.00000
    119       3.7117      0.00000
    120       3.7716      0.00000

 k-point    14 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -16.4316      2.00000
      2     -16.4301      2.00000
      3     -16.4167      2.00000
      4     -16.4143      2.00000
      5     -15.6525      2.00000
      6     -15.6462      2.00000
      7     -15.6346      2.00000
      8     -15.6289      2.00000
      9     -15.6182      2.00000
     10     -15.6169      2.00000
     11     -15.6128      2.00000
     12     -15.6120      2.00000
     13     -13.5523      2.00000
     14     -13.5478      2.00000
     15     -13.5401      2.00000
     16     -13.5368      2.00000
     17     -13.5223      2.00000
     18     -13.5160      2.00000
     19     -13.5116      2.00000
     20     -13.5041      2.00000
     21     -10.6938      2.00000
     22     -10.6915      2.00000
     23     -10.6856      2.00000
     24     -10.6744      2.00000
     25     -10.6617      2.00000
     26     -10.6596      2.00000
     27     -10.6541      2.00000
     28     -10.6496      2.00000
     29      -8.7579      2.00000
     30      -8.7382      2.00000
     31      -8.6808      2.00000
     32      -8.6706      2.00000
     33      -6.3638      2.00000
     34      -6.3619      2.00000
     35      -6.3534      2.00000
     36      -6.3450      2.00000
     37      -5.7042      2.00000
     38      -5.6930      2.00000
     39      -5.6864      2.00000
     40      -5.6721      2.00000
     41      -5.6238      2.00000
     42      -5.6123      2.00000
     43      -5.5704      2.00000
     44      -5.5577      2.00000
     45      -4.8241      2.00000
     46      -4.8118      2.00000
     47      -4.7843      2.00000
     48      -4.7629      2.00000
     49      -4.1479      2.00000
     50      -4.1375      2.00000
     51      -4.1244      2.00000
     52      -4.1219      2.00000
     53      -4.0956      2.00000
     54      -4.0942      2.00000
     55      -4.0665      2.00000
     56      -4.0499      2.00000
     57      -4.0201      2.00000
     58      -4.0113      2.00000
     59      -3.9388      2.00000
     60      -3.9320      2.00000
     61      -3.8241      2.00000
     62      -3.8002      2.00000
     63      -3.7906      2.00000
     64      -3.7732      2.00000
     65      -3.0152      2.00000
     66      -3.0080      2.00000
     67      -2.9146      2.00000
     68      -2.8868      2.00000
     69      -1.6519      2.00000
     70      -1.6285      2.00000
     71      -1.6001      2.00000
     72      -1.5741      2.00000
     73      -1.5578      2.00000
     74      -1.5362      2.00000
     75      -1.5273      2.00000
     76      -1.4862      2.00000
     77      -1.4532      2.00000
     78      -1.4510      2.00000
     79      -1.3788      2.00000
     80      -1.3744      2.00000
     81      -1.2839      2.00000
     82      -1.2761      2.00000
     83      -1.2334      2.00000
     84      -1.2106      2.00000
     85      -1.1761      2.00000
     86      -1.1354      2.00000
     87      -1.1264      2.00000
     88      -1.0983      2.00000
     89      -1.0731      2.00000
     90      -1.0688      2.00000
     91      -1.0574      2.00000
     92      -1.0490      2.00000
     93      -1.0293      2.00000
     94      -1.0230      2.00000
     95      -0.7727      2.00000
     96      -0.7316      2.00000
     97       2.1067      0.00000
     98       2.1671      0.00000
     99       2.2692      0.00000
    100       2.2795      0.00000
    101       2.3151      0.00000
    102       2.3989      0.00000
    103       2.4187      0.00000
    104       2.5167      0.00000
    105       2.6349      0.00000
    106       2.6912      0.00000
    107       2.7720      0.00000
    108       2.7973      0.00000
    109       3.3024      0.00000
    110       3.3375      0.00000
    111       3.4175      0.00000
    112       3.4925      0.00000
    113       3.5373      0.00000
    114       3.5551      0.00000
    115       3.5867      0.00000
    116       3.6153      0.00000
    117       3.6647      0.00000
    118       3.7008      0.00000
    119       3.7298      0.00000
    120       3.7647      0.00000

 k-point    15 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -16.4355      2.00000
      2     -16.4355      2.00000
      3     -16.4116      2.00000
      4     -16.4115      2.00000
      5     -15.6485      2.00000
      6     -15.6485      2.00000
      7     -15.6318      2.00000
      8     -15.6318      2.00000
      9     -15.6191      2.00000
     10     -15.6191      2.00000
     11     -15.6103      2.00000
     12     -15.6103      2.00000
     13     -13.5475      2.00000
     14     -13.5475      2.00000
     15     -13.5324      2.00000
     16     -13.5324      2.00000
     17     -13.5246      2.00000
     18     -13.5246      2.00000
     19     -13.5126      2.00000
     20     -13.5126      2.00000
     21     -10.7000      2.00000
     22     -10.7000      2.00000
     23     -10.6755      2.00000
     24     -10.6755      2.00000
     25     -10.6626      2.00000
     26     -10.6626      2.00000
     27     -10.6471      2.00000
     28     -10.6471      2.00000
     29      -8.7237      2.00000
     30      -8.7237      2.00000
     31      -8.6977      2.00000
     32      -8.6977      2.00000
     33      -6.3691      2.00000
     34      -6.3691      2.00000
     35      -6.3449      2.00000
     36      -6.3449      2.00000
     37      -5.6809      2.00000
     38      -5.6809      2.00000
     39      -5.6580      2.00000
     40      -5.6580      2.00000
     41      -5.6383      2.00000
     42      -5.6383      2.00000
     43      -5.5825      2.00000
     44      -5.5824      2.00000
     45      -4.9207      2.00000
     46      -4.9207      2.00000
     47      -4.6828      2.00000
     48      -4.6828      2.00000
     49      -4.1872      2.00000
     50      -4.1872      2.00000
     51      -4.1322      2.00000
     52      -4.1322      2.00000
     53      -4.0580      2.00000
     54      -4.0580      2.00000
     55      -4.0288      2.00000
     56      -4.0288      2.00000
     57      -4.0191      2.00000
     58      -4.0191      2.00000
     59      -3.9230      2.00000
     60      -3.9230      2.00000
     61      -3.8414      2.00000
     62      -3.8414      2.00000
     63      -3.7415      2.00000
     64      -3.7415      2.00000
     65      -2.9792      2.00000
     66      -2.9792      2.00000
     67      -2.9409      2.00000
     68      -2.9409      2.00000
     69      -1.6214      2.00000
     70      -1.6214      2.00000
     71      -1.5887      2.00000
     72      -1.5887      2.00000
     73      -1.5443      2.00000
     74      -1.5443      2.00000
     75      -1.4989      2.00000
     76      -1.4989      2.00000
     77      -1.4239      2.00000
     78      -1.4239      2.00000
     79      -1.3658      2.00000
     80      -1.3658      2.00000
     81      -1.3066      2.00000
     82      -1.3066      2.00000
     83      -1.2355      2.00000
     84      -1.2355      2.00000
     85      -1.1600      2.00000
     86      -1.1600      2.00000
     87      -1.1045      2.00000
     88      -1.1045      2.00000
     89      -1.0857      2.00000
     90      -1.0857      2.00000
     91      -1.0575      2.00000
     92      -1.0574      2.00000
     93      -0.9382      2.00000
     94      -0.9382      2.00000
     95      -0.8923      2.00000
     96      -0.8923      2.00000
     97       2.0951      0.00000
     98       2.0951      0.00000
     99       2.2657      0.00000
    100       2.2657      0.00000
    101       2.3418      0.00000
    102       2.3418      0.00000
    103       2.5272      0.00000
    104       2.5272      0.00000
    105       2.6858      0.00000
    106       2.6858      0.00000
    107       2.8284      0.00000
    108       2.8284      0.00000
    109       3.3488      0.00000
    110       3.3490      0.00000
    111       3.4362      0.00000
    112       3.4383      0.00000
    113       3.5477      0.00000
    114       3.5534      0.00000
    115       3.5699      0.00000
    116       3.5768      0.00000
    117       3.6475      0.00000
    118       3.6684      0.00000
    119       3.6857      0.00000
    120       3.7115      0.00000

 k-point    16 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -16.4314      2.00000
      2     -16.4314      2.00000
      3     -16.4159      2.00000
      4     -16.4159      2.00000
      5     -15.6409      2.00000
      6     -15.6409      2.00000
      7     -15.6358      2.00000
      8     -15.6358      2.00000
      9     -15.6183      2.00000
     10     -15.6183      2.00000
     11     -15.6144      2.00000
     12     -15.6144      2.00000
     13     -13.5491      2.00000
     14     -13.5491      2.00000
     15     -13.5319      2.00000
     16     -13.5319      2.00000
     17     -13.5188      2.00000
     18     -13.5188      2.00000
     19     -13.5172      2.00000
     20     -13.5172      2.00000
     21     -10.6962      2.00000
     22     -10.6962      2.00000
     23     -10.6820      2.00000
     24     -10.6820      2.00000
     25     -10.6563      2.00000
     26     -10.6563      2.00000
     27     -10.6504      2.00000
     28     -10.6504      2.00000
     29      -8.7392      2.00000
     30      -8.7392      2.00000
     31      -8.6826      2.00000
     32      -8.6826      2.00000
     33      -6.3606      2.00000
     34      -6.3606      2.00000
     35      -6.3536      2.00000
     36      -6.3536      2.00000
     37      -5.6879      2.00000
     38      -5.6879      2.00000
     39      -5.6497      2.00000
     40      -5.6497      2.00000
     41      -5.6208      2.00000
     42      -5.6208      2.00000
     43      -5.6038      2.00000
     44      -5.6038      2.00000
     45      -4.8358      2.00000
     46      -4.8358      2.00000
     47      -4.8039      2.00000
     48      -4.8039      2.00000
     49      -4.1300      2.00000
     50      -4.1300      2.00000
     51      -4.0986      2.00000
     52      -4.0986      2.00000
     53      -4.0667      2.00000
     54      -4.0667      2.00000
     55      -4.0409      2.00000
     56      -4.0409      2.00000
     57      -4.0000      2.00000
     58      -4.0000      2.00000
     59      -3.9016      2.00000
     60      -3.9016      2.00000
     61      -3.8342      2.00000
     62      -3.8342      2.00000
     63      -3.8220      2.00000
     64      -3.8220      2.00000
     65      -2.9911      2.00000
     66      -2.9911      2.00000
     67      -2.9275      2.00000
     68      -2.9275      2.00000
     69      -1.6299      2.00000
     70      -1.6299      2.00000
     71      -1.5980      2.00000
     72      -1.5980      2.00000
     73      -1.5509      2.00000
     74      -1.5509      2.00000
     75      -1.5042      2.00000
     76      -1.5042      2.00000
     77      -1.3999      2.00000
     78      -1.3999      2.00000
     79      -1.3610      2.00000
     80      -1.3610      2.00000
     81      -1.3076      2.00000
     82      -1.3076      2.00000
     83      -1.2883      2.00000
     84      -1.2883      2.00000
     85      -1.1263      2.00000
     86      -1.1263      2.00000
     87      -1.0972      2.00000
     88      -1.0972      2.00000
     89      -1.0771      2.00000
     90      -1.0770      2.00000
     91      -1.0508      2.00000
     92      -1.0508      2.00000
     93      -0.9405      2.00000
     94      -0.9405      2.00000
     95      -0.8868      2.00000
     96      -0.8868      2.00000
     97       2.1055      0.00000
     98       2.1055      0.00000
     99       2.2560      0.00000
    100       2.2560      0.00000
    101       2.3650      0.00000
    102       2.3650      0.00000
    103       2.5402      0.00000
    104       2.5402      0.00000
    105       2.6758      0.00000
    106       2.6759      0.00000
    107       2.7836      0.00000
    108       2.7836      0.00000
    109       3.3766      0.00000
    110       3.3772      0.00000
    111       3.4283      0.00000
    112       3.4331      0.00000
    113       3.5060      0.00000
    114       3.5109      0.00000
    115       3.5724      0.00000
    116       3.5861      0.00000
    117       3.6399      0.00000
    118       3.6756      0.00000
    119       3.6994      0.00000
    120       3.7451      0.00000

 k-point    17 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -16.4439      2.00000
      2     -16.4240      2.00000
      3     -16.4141      2.00000
      4     -16.4108      2.00000
      5     -15.6533      2.00000
      6     -15.6449      2.00000
      7     -15.6340      2.00000
      8     -15.6292      2.00000
      9     -15.6265      2.00000
     10     -15.6157      2.00000
     11     -15.6092      2.00000
     12     -15.6089      2.00000
     13     -13.5479      2.00000
     14     -13.5470      2.00000
     15     -13.5386      2.00000
     16     -13.5297      2.00000
     17     -13.5228      2.00000
     18     -13.5220      2.00000
     19     -13.5161      2.00000
     20     -13.5079      2.00000
     21     -10.7034      2.00000
     22     -10.6896      2.00000
     23     -10.6861      2.00000
     24     -10.6722      2.00000
     25     -10.6684      2.00000
     26     -10.6556      2.00000
     27     -10.6536      2.00000
     28     -10.6420      2.00000
     29      -8.7264      2.00000
     30      -8.7172      2.00000
     31      -8.7123      2.00000
     32      -8.6900      2.00000
     33      -6.3761      2.00000
     34      -6.3552      2.00000
     35      -6.3483      2.00000
     36      -6.3434      2.00000
     37      -5.6982      2.00000
     38      -5.6920      2.00000
     39      -5.6715      2.00000
     40      -5.6452      2.00000
     41      -5.6365      2.00000
     42      -5.6106      2.00000
     43      -5.5918      2.00000
     44      -5.5759      2.00000
     45      -4.9739      2.00000
     46      -4.7720      2.00000
     47      -4.7208      2.00000
     48      -4.7013      2.00000
     49      -4.1890      2.00000
     50      -4.1594      2.00000
     51      -4.1473      2.00000
     52      -4.1279      2.00000
     53      -4.1179      2.00000
     54      -4.1127      2.00000
     55      -4.0572      2.00000
     56      -4.0240      2.00000
     57      -4.0048      2.00000
     58      -3.9501      2.00000
     59      -3.9184      2.00000
     60      -3.9047      2.00000
     61      -3.8372      2.00000
     62      -3.8235      2.00000
     63      -3.8092      2.00000
     64      -3.7474      2.00000
     65      -2.9756      2.00000
     66      -2.9608      2.00000
     67      -2.9540      2.00000
     68      -2.9461      2.00000
     69      -1.6484      2.00000
     70      -1.6176      2.00000
     71      -1.5823      2.00000
     72      -1.5768      2.00000
     73      -1.5467      2.00000
     74      -1.5248      2.00000
     75      -1.5130      2.00000
     76      -1.4466      2.00000
     77      -1.4333      2.00000
     78      -1.4016      2.00000
     79      -1.3782      2.00000
     80      -1.3376      2.00000
     81      -1.3238      2.00000
     82      -1.3130      2.00000
     83      -1.2979      2.00000
     84      -1.2239      2.00000
     85      -1.1615      2.00000
     86      -1.1442      2.00000
     87      -1.1251      2.00000
     88      -1.1046      2.00000
     89      -1.0902      2.00000
     90      -1.0780      2.00000
     91      -1.0684      2.00000
     92      -1.0442      2.00000
     93      -0.9368      2.00000
     94      -0.9144      2.00000
     95      -0.8962      2.00000
     96      -0.8811      2.00000
     97       2.1211      0.00000
     98       2.1863      0.00000
     99       2.2303      0.00000
    100       2.2854      0.00000
    101       2.3054      0.00000
    102       2.3811      0.00000
    103       2.4242      0.00000
    104       2.5510      0.00000
    105       2.6702      0.00000
    106       2.6935      0.00000
    107       2.7209      0.00000
    108       2.8537      0.00000
    109       3.3387      0.00000
    110       3.4048      0.00000
    111       3.4130      0.00000
    112       3.4651      0.00000
    113       3.5478      0.00000
    114       3.5532      0.00000
    115       3.5854      0.00000
    116       3.6151      0.00000
    117       3.6242      0.00000
    118       3.6425      0.00000
    119       3.7057      0.00000
    120       3.7556      0.00000

 k-point    18 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -16.4377      2.00000
      2     -16.4293      2.00000
      3     -16.4154      2.00000
      4     -16.4108      2.00000
      5     -15.6525      2.00000
      6     -15.6458      2.00000
      7     -15.6366      2.00000
      8     -15.6261      2.00000
      9     -15.6212      2.00000
     10     -15.6161      2.00000
     11     -15.6135      2.00000
     12     -15.6094      2.00000
     13     -13.5496      2.00000
     14     -13.5468      2.00000
     15     -13.5453      2.00000
     16     -13.5329      2.00000
     17     -13.5272      2.00000
     18     -13.5148      2.00000
     19     -13.5111      2.00000
     20     -13.5045      2.00000
     21     -10.6916      2.00000
     22     -10.6902      2.00000
     23     -10.6901      2.00000
     24     -10.6816      2.00000
     25     -10.6615      2.00000
     26     -10.6576      2.00000
     27     -10.6545      2.00000
     28     -10.6433      2.00000
     29      -8.7424      2.00000
     30      -8.7231      2.00000
     31      -8.6948      2.00000
     32      -8.6859      2.00000
     33      -6.3644      2.00000
     34      -6.3636      2.00000
     35      -6.3519      2.00000
     36      -6.3445      2.00000
     37      -5.6963      2.00000
     38      -5.6906      2.00000
     39      -5.6637      2.00000
     40      -5.6475      2.00000
     41      -5.6406      2.00000
     42      -5.6259      2.00000
     43      -5.5867      2.00000
     44      -5.5755      2.00000
     45      -4.8678      2.00000
     46      -4.8493      2.00000
     47      -4.7465      2.00000
     48      -4.7284      2.00000
     49      -4.1511      2.00000
     50      -4.1440      2.00000
     51      -4.1288      2.00000
     52      -4.1274      2.00000
     53      -4.1042      2.00000
     54      -4.0878      2.00000
     55      -4.0641      2.00000
     56      -4.0301      2.00000
     57      -4.0172      2.00000
     58      -4.0159      2.00000
     59      -3.9392      2.00000
     60      -3.9067      2.00000
     61      -3.8109      2.00000
     62      -3.7968      2.00000
     63      -3.7825      2.00000
     64      -3.7817      2.00000
     65      -2.9866      2.00000
     66      -2.9796      2.00000
     67      -2.9480      2.00000
     68      -2.9276      2.00000
     69      -1.6486      2.00000
     70      -1.6419      2.00000
     71      -1.5967      2.00000
     72      -1.5951      2.00000
     73      -1.5388      2.00000
     74      -1.5378      2.00000
     75      -1.5082      2.00000
     76      -1.4811      2.00000
     77      -1.4497      2.00000
     78      -1.4327      2.00000
     79      -1.3962      2.00000
     80      -1.3634      2.00000
     81      -1.3146      2.00000
     82      -1.2984      2.00000
     83      -1.2389      2.00000
     84      -1.1954      2.00000
     85      -1.1396      2.00000
     86      -1.1280      2.00000
     87      -1.1117      2.00000
     88      -1.0909      2.00000
     89      -1.0797      2.00000
     90      -1.0650      2.00000
     91      -1.0467      2.00000
     92      -1.0446      2.00000
     93      -0.9465      2.00000
     94      -0.9282      2.00000
     95      -0.8996      2.00000
     96      -0.8882      2.00000
     97       2.1500      0.00000
     98       2.1777      0.00000
     99       2.2724      0.00000
    100       2.2838      0.00000
    101       2.2937      0.00000
    102       2.4062      0.00000
    103       2.4359      0.00000
    104       2.5227      0.00000
    105       2.5969      0.00000
    106       2.6301      0.00000
    107       2.7770      0.00000
    108       2.8223      0.00000
    109       3.3564      0.00000
    110       3.4094      0.00000
    111       3.4410      0.00000
    112       3.4484      0.00000
    113       3.5390      0.00000
    114       3.5526      0.00000
    115       3.5747      0.00000
    116       3.6002      0.00000
    117       3.6375      0.00000
    118       3.6716      0.00000
    119       3.6951      0.00000
    120       3.7876      0.00000

 k-point    19 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -16.4343      2.00000
      2     -16.4343      2.00000
      3     -16.4118      2.00000
      4     -16.4118      2.00000
      5     -15.6419      2.00000
      6     -15.6419      2.00000
      7     -15.6347      2.00000
      8     -15.6347      2.00000
      9     -15.6214      2.00000
     10     -15.6214      2.00000
     11     -15.6139      2.00000
     12     -15.6138      2.00000
     13     -13.5434      2.00000
     14     -13.5434      2.00000
     15     -13.5317      2.00000
     16     -13.5317      2.00000
     17     -13.5226      2.00000
     18     -13.5225      2.00000
     19     -13.5173      2.00000
     20     -13.5172      2.00000
     21     -10.6920      2.00000
     22     -10.6920      2.00000
     23     -10.6818      2.00000
     24     -10.6818      2.00000
     25     -10.6609      2.00000
     26     -10.6609      2.00000
     27     -10.6508      2.00000
     28     -10.6508      2.00000
     29      -8.7209      2.00000
     30      -8.7209      2.00000
     31      -8.7037      2.00000
     32      -8.7037      2.00000
     33      -6.3632      2.00000
     34      -6.3632      2.00000
     35      -6.3456      2.00000
     36      -6.3456      2.00000
     37      -5.6682      2.00000
     38      -5.6682      2.00000
     39      -5.6546      2.00000
     40      -5.6546      2.00000
     41      -5.6395      2.00000
     42      -5.6395      2.00000
     43      -5.5986      2.00000
     44      -5.5986      2.00000
     45      -4.8902      2.00000
     46      -4.8902      2.00000
     47      -4.7105      2.00000
     48      -4.7105      2.00000
     49      -4.1601      2.00000
     50      -4.1601      2.00000
     51      -4.1103      2.00000
     52      -4.1103      2.00000
     53      -4.0833      2.00000
     54      -4.0833      2.00000
     55      -4.0270      2.00000
     56      -4.0270      2.00000
     57      -3.9666      2.00000
     58      -3.9666      2.00000
     59      -3.9319      2.00000
     60      -3.9319      2.00000
     61      -3.8685      2.00000
     62      -3.8685      2.00000
     63      -3.8095      2.00000
     64      -3.8095      2.00000
     65      -2.9671      2.00000
     66      -2.9670      2.00000
     67      -2.9657      2.00000
     68      -2.9657      2.00000
     69      -1.6047      2.00000
     70      -1.6047      2.00000
     71      -1.5745      2.00000
     72      -1.5745      2.00000
     73      -1.5297      2.00000
     74      -1.5297      2.00000
     75      -1.4924      2.00000
     76      -1.4924      2.00000
     77      -1.4440      2.00000
     78      -1.4440      2.00000
     79      -1.3290      2.00000
     80      -1.3290      2.00000
     81      -1.2966      2.00000
     82      -1.2966      2.00000
     83      -1.2832      2.00000
     84      -1.2832      2.00000
     85      -1.1741      2.00000
     86      -1.1741      2.00000
     87      -1.1164      2.00000
     88      -1.1164      2.00000
     89      -1.0574      2.00000
     90      -1.0574      2.00000
     91      -1.0521      2.00000
     92      -1.0521      2.00000
     93      -0.9436      2.00000
     94      -0.9436      2.00000
     95      -0.8826      2.00000
     96      -0.8826      2.00000
     97       2.2057      0.00000
     98       2.2057      0.00000
     99       2.2728      0.00000
    100       2.2728      0.00000
    101       2.3304      0.00000
    102       2.3304      0.00000
    103       2.4559      0.00000
    104       2.4559      0.00000
    105       2.6957      0.00000
    106       2.6957      0.00000
    107       2.7319      0.00000
    108       2.7320      0.00000
    109       3.4043      0.00000
    110       3.4047      0.00000
    111       3.4229      0.00000
    112       3.4235      0.00000
    113       3.5325      0.00000
    114       3.5381      0.00000
    115       3.5912      0.00000
    116       3.6044      0.00000
    117       3.6443      0.00000
    118       3.6601      0.00000
    119       3.6879      0.00000
    120       3.7197      0.00000

 k-point    20 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -16.4330      2.00000
      2     -16.4330      2.00000
      3     -16.4131      2.00000
      4     -16.4131      2.00000
      5     -15.6449      2.00000
      6     -15.6449      2.00000
      7     -15.6354      2.00000
      8     -15.6354      2.00000
      9     -15.6201      2.00000
     10     -15.6201      2.00000
     11     -15.6113      2.00000
     12     -15.6113      2.00000
     13     -13.5481      2.00000
     14     -13.5481      2.00000
     15     -13.5392      2.00000
     16     -13.5392      2.00000
     17     -13.5212      2.00000
     18     -13.5212      2.00000
     19     -13.5065      2.00000
     20     -13.5065      2.00000
     21     -10.6854      2.00000
     22     -10.6854      2.00000
     23     -10.6782      2.00000
     24     -10.6782      2.00000
     25     -10.6728      2.00000
     26     -10.6728      2.00000
     27     -10.6492      2.00000
     28     -10.6492      2.00000
     29      -8.7215      2.00000
     30      -8.7215      2.00000
     31      -8.7031      2.00000
     32      -8.7031      2.00000
     33      -6.3603      2.00000
     34      -6.3602      2.00000
     35      -6.3496      2.00000
     36      -6.3496      2.00000
     37      -5.6739      2.00000
     38      -5.6739      2.00000
     39      -5.6504      2.00000
     40      -5.6504      2.00000
     41      -5.6270      2.00000
     42      -5.6270      2.00000
     43      -5.6131      2.00000
     44      -5.6131      2.00000
     45      -4.8469      2.00000
     46      -4.8469      2.00000
     47      -4.7457      2.00000
     48      -4.7457      2.00000
     49      -4.1441      2.00000
     50      -4.1441      2.00000
     51      -4.1217      2.00000
     52      -4.1217      2.00000
     53      -4.0994      2.00000
     54      -4.0994      2.00000
     55      -4.0526      2.00000
     56      -4.0526      2.00000
     57      -3.9926      2.00000
     58      -3.9926      2.00000
     59      -3.9254      2.00000
     60      -3.9254      2.00000
     61      -3.8271      2.00000
     62      -3.8271      2.00000
     63      -3.7870      2.00000
     64      -3.7870      2.00000
     65      -2.9695      2.00000
     66      -2.9695      2.00000
     67      -2.9687      2.00000
     68      -2.9687      2.00000
     69      -1.6299      2.00000
     70      -1.6299      2.00000
     71      -1.5842      2.00000
     72      -1.5842      2.00000
     73      -1.5441      2.00000
     74      -1.5441      2.00000
     75      -1.4937      2.00000
     76      -1.4937      2.00000
     77      -1.4690      2.00000
     78      -1.4690      2.00000
     79      -1.3795      2.00000
     80      -1.3795      2.00000
     81      -1.2816      2.00000
     82      -1.2816      2.00000
     83      -1.2190      2.00000
     84      -1.2190      2.00000
     85      -1.1412      2.00000
     86      -1.1411      2.00000
     87      -1.0789      2.00000
     88      -1.0789      2.00000
     89      -1.0589      2.00000
     90      -1.0589      2.00000
     91      -1.0532      2.00000
     92      -1.0532      2.00000
     93      -0.9395      2.00000
     94      -0.9395      2.00000
     95      -0.9069      2.00000
     96      -0.9069      2.00000
     97       2.2086      0.00000
     98       2.2086      0.00000
     99       2.3200      0.00000
    100       2.3200      0.00000
    101       2.3566      0.00000
    102       2.3566      0.00000
    103       2.3755      0.00000
    104       2.3755      0.00000
    105       2.6943      0.00000
    106       2.6943      0.00000
    107       2.7072      0.00000
    108       2.7072      0.00000
    109       3.3841      0.00000
    110       3.3841      0.00000
    111       3.4482      0.00000
    112       3.4490      0.00000
    113       3.5308      0.00000
    114       3.5338      0.00000
    115       3.5806      0.00000
    116       3.6032      0.00000
    117       3.6837      0.00000
    118       3.7005      0.00000
    119       3.7140      0.00000
    120       3.7588      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
 41.257  47.384   0.009  -0.053   0.040   0.012  -0.071   0.054
 47.384  54.423   0.010  -0.060   0.046   0.013  -0.082   0.062
  0.009   0.010   8.534  -0.005  -0.008  11.563  -0.007  -0.011
 -0.053  -0.060  -0.005   8.522  -0.006  -0.007  11.546  -0.008
  0.040   0.046  -0.008  -0.006   8.521  -0.011  -0.008  11.546
  0.012   0.013  11.563  -0.007  -0.011  15.686  -0.009  -0.014
 -0.071  -0.082  -0.007  11.546  -0.008  -0.009  15.664  -0.011
  0.054   0.062  -0.011  -0.008  11.546  -0.014  -0.011  15.663
 total augmentation occupancy for first ion, spin component:           1
 16.963 -12.887   0.557  -4.564   3.076  -0.210   1.938  -1.247
-12.887  11.057  -0.506   4.088  -2.768   0.179  -1.639   1.056
  0.557  -0.506   4.446  -0.385  -0.731  -1.720   0.283   0.514
 -4.564   4.088  -0.385   3.411  -0.406   0.284  -0.976   0.307
  3.076  -2.768  -0.731  -0.406   3.232   0.514   0.306  -0.875
 -0.210   0.179  -1.720   0.284   0.514   0.768  -0.131  -0.255
  1.938  -1.639   0.283  -0.976   0.306  -0.131   0.392  -0.126
 -1.247   1.056   0.514   0.307  -0.875  -0.255  -0.126   0.337


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


    CHARGE:  cpu time    0.0827: real time    0.0827
    FORLOC:  cpu time    0.0021: real time    0.0041
    FORNL :  cpu time    1.3192: real time    1.3479
    STRESS:  cpu time    1.3219: real time    1.3550
    FORCOR:  cpu time    0.0156: real time    0.0333
    FORHAR:  cpu time    0.0055: real time    0.0143
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0002: real time    0.0310

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   134.05796   134.05796   134.05796
  Ewald    -973.36564 -1919.40424 -2509.60900     0.00000  -765.81475    -0.00001
  Hartree  1441.56795   910.47271   623.15537    -0.00000  -411.63374     0.00000
  E(xc)    -670.38156  -672.52186  -674.17979    -0.00000    -1.81756     0.00000
  Local   -4207.06449 -2796.68013 -1970.26630    -0.00000  1120.99020     0.00000
  n-local  2325.54958  2337.04009  2346.31279     0.00002     9.86815    -0.00000
  augment  -560.17356  -566.71743  -571.74403    -0.00000    -5.53689    -0.00000
  Kinetic  2509.89993  2573.83153  2622.31324     0.00001    53.92566     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09017     0.07864     0.04023     0.00000    -0.01892     0.00000
  in kB       0.12529     0.10928     0.05591     0.00000    -0.02630     0.00000
  external pressure =        0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1153.00
      direct lattice vectors                 reciprocal lattice vectors
    13.642061233  0.000000000  0.000000000     0.073302706  0.000000000  0.000000000
     0.000000000  9.248053551  0.000000000     0.000000000  0.108130862 -0.070217799
     0.000000000  5.934658181  9.138989146     0.000000000  0.000000000  0.109421292

  length of vectors
    13.642061233  9.248053551 10.896847725     0.073302706  0.128929526  0.109421292


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 0.188E+02 -.935E+02   -.107E+03 -.202E+02 0.101E+03   0.610E+01 0.142E+01 -.751E+01   -.343E-02 -.331E-03 0.671E-03
   0.101E+03 -.188E+02 0.935E+02   -.107E+03 0.202E+02 -.101E+03   0.610E+01 -.142E+01 0.751E+01   -.343E-02 0.330E-03 -.670E-03
   -.101E+03 -.188E+02 0.935E+02   0.107E+03 0.202E+02 -.101E+03   -.610E+01 -.142E+01 0.751E+01   0.343E-02 0.330E-03 -.670E-03
   -.101E+03 0.188E+02 -.935E+02   0.107E+03 -.202E+02 0.101E+03   -.610E+01 0.142E+01 -.751E+01   0.343E-02 -.332E-03 0.670E-03
   -.386E+02 0.871E+02 -.884E+02   0.411E+02 -.920E+02 0.965E+02   -.246E+01 0.491E+01 -.808E+01   0.163E-02 -.172E-02 0.373E-03
   -.386E+02 -.871E+02 0.884E+02   0.411E+02 0.920E+02 -.965E+02   -.246E+01 -.491E+01 0.808E+01   0.163E-02 0.172E-02 -.372E-03
   0.386E+02 -.871E+02 0.884E+02   -.411E+02 0.920E+02 -.965E+02   0.246E+01 -.491E+01 0.808E+01   -.163E-02 0.172E-02 -.372E-03
   0.386E+02 0.871E+02 -.884E+02   -.411E+02 -.920E+02 0.965E+02   0.246E+01 0.491E+01 -.808E+01   -.163E-02 -.172E-02 0.372E-03
   0.293E+02 0.998E+02 0.579E+02   -.318E+02 -.107E+03 -.642E+02   0.250E+01 0.720E+01 0.626E+01   -.126E-02 -.498E-03 0.130E-02
   0.293E+02 -.998E+02 -.579E+02   -.318E+02 0.107E+03 0.642E+02   0.250E+01 -.720E+01 -.626E+01   -.126E-02 0.498E-03 -.130E-02
   -.293E+02 -.998E+02 -.579E+02   0.318E+02 0.107E+03 0.642E+02   -.250E+01 -.720E+01 -.626E+01   0.126E-02 0.500E-03 -.130E-02
   -.293E+02 0.998E+02 0.579E+02   0.318E+02 -.107E+03 -.642E+02   -.250E+01 0.720E+01 0.626E+01   0.126E-02 -.500E-03 0.130E-02
   -.904E+02 0.582E+02 0.721E+02   0.966E+02 -.618E+02 -.787E+02   -.616E+01 0.366E+01 0.667E+01   0.315E-02 -.902E-03 0.122E-03
   -.904E+02 -.582E+02 -.721E+02   0.966E+02 0.618E+02 0.787E+02   -.616E+01 -.366E+01 -.667E+01   0.315E-02 0.901E-03 -.120E-03
   0.904E+02 -.582E+02 -.721E+02   -.966E+02 0.618E+02 0.787E+02   0.616E+01 -.366E+01 -.667E+01   -.315E-02 0.902E-03 -.121E-03
   0.904E+02 0.582E+02 0.721E+02   -.966E+02 -.618E+02 -.787E+02   0.616E+01 0.366E+01 0.667E+01   -.315E-02 -.904E-03 0.121E-03
   0.741E+02 -.517E+02 -.740E+02   -.802E+02 0.562E+02 0.801E+02   0.610E+01 -.456E+01 -.607E+01   0.113E-02 0.199E-03 0.552E-03
   0.741E+02 0.517E+02 0.740E+02   -.802E+02 -.562E+02 -.801E+02   0.610E+01 0.456E+01 0.607E+01   0.113E-02 -.198E-03 -.553E-03
   -.741E+02 0.517E+02 0.740E+02   0.802E+02 -.562E+02 -.801E+02   -.610E+01 0.456E+01 0.607E+01   -.113E-02 -.199E-03 -.555E-03
   -.741E+02 -.517E+02 -.740E+02   0.802E+02 0.562E+02 0.801E+02   -.610E+01 -.456E+01 -.607E+01   -.113E-02 0.200E-03 0.554E-03
   -.441E+02 -.129E+02 -.127E+03   0.466E+02 0.157E+02 0.136E+03   -.251E+01 -.277E+01 -.910E+01   0.103E-02 -.152E-02 0.815E-03
   -.441E+02 0.129E+02 0.127E+03   0.466E+02 -.157E+02 -.136E+03   -.251E+01 0.277E+01 0.910E+01   0.103E-02 0.152E-02 -.815E-03
   0.441E+02 0.129E+02 0.127E+03   -.466E+02 -.157E+02 -.136E+03   0.251E+01 0.277E+01 0.910E+01   -.103E-02 0.152E-02 -.819E-03
   0.441E+02 -.129E+02 -.127E+03   -.466E+02 0.157E+02 0.136E+03   0.251E+01 -.277E+01 -.910E+01   -.103E-02 -.152E-02 0.819E-03
   0.261E+02 0.122E+03 -.279E+02   -.286E+02 -.132E+03 0.289E+02   0.251E+01 0.941E+01 -.108E+01   0.100E-02 -.155E-02 0.867E-03
   0.261E+02 -.122E+03 0.279E+02   -.286E+02 0.132E+03 -.289E+02   0.251E+01 -.941E+01 0.108E+01   0.100E-02 0.155E-02 -.867E-03
   -.261E+02 -.122E+03 0.279E+02   0.286E+02 0.132E+03 -.289E+02   -.251E+01 -.941E+01 0.108E+01   -.100E-02 0.155E-02 -.870E-03
   -.261E+02 0.122E+03 -.279E+02   0.286E+02 -.132E+03 0.289E+02   -.251E+01 0.941E+01 -.108E+01   -.100E-02 -.155E-02 0.870E-03
   -.952E+02 0.839E+02 0.945E+01   0.101E+03 -.914E+02 -.113E+02   -.613E+01 0.744E+01 0.182E+01   0.916E-03 -.172E-03 0.438E-03
   -.952E+02 -.839E+02 -.945E+01   0.101E+03 0.914E+02 0.113E+02   -.613E+01 -.744E+01 -.182E+01   0.916E-03 0.173E-03 -.438E-03
   0.952E+02 -.839E+02 -.945E+01   -.101E+03 0.914E+02 0.113E+02   0.613E+01 -.744E+01 -.182E+01   -.916E-03 0.174E-03 -.439E-03
   0.952E+02 0.839E+02 0.945E+01   -.101E+03 -.914E+02 -.113E+02   0.613E+01 0.744E+01 0.182E+01   -.916E-03 -.173E-03 0.439E-03
 -----------------------------------------------------------------------------------------------
   0.587E-03 -.895E-03 -.147E-02   0.284E-13 0.995E-13 -.107E-12   0.000E+00 -.444E-14 0.000E+00   -.184E-05 0.124E-05 0.323E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76913      5.28184      2.90405        -0.000271      0.002886      0.001127
      4.76913      6.93354      1.66544        -0.000271     -0.002886     -0.001127
      8.87293      9.90087      6.23494         0.000271     -0.002886     -0.001127
      8.87293      8.24917      7.47355         0.000271      0.002886      0.001127
      7.87506      4.01644      3.11184         0.000501      0.000678      0.003228
      7.87506      8.19894      1.45766         0.000501     -0.000678     -0.003228
      5.76700     11.16627      6.02715        -0.000501     -0.000678     -0.003228
      5.76700      6.98377      7.68133        -0.000501      0.000678      0.003228
      6.05938      3.86200      2.14665         0.000284      0.001068      0.000521
      6.05938      8.35338      2.42285         0.000284     -0.001068     -0.000521
      7.58268     11.32071      6.99234        -0.000284     -0.001068     -0.000521
      7.58268      6.82933      6.71614        -0.000284      0.001068      0.000521
      9.17092      5.13112      1.95504        -0.002625     -0.002569     -0.000048
      9.17092      7.08426      2.61445        -0.002625      0.002569      0.000048
      4.47114     10.05159      7.18395         0.002625      0.002569      0.000048
      4.47114      8.09845      6.52453         0.002625     -0.002569     -0.000048
     10.88862     13.60411      7.88133        -0.000131     -0.000566     -0.000248
     10.88862      4.54593      5.82716        -0.000131      0.000566      0.000248
      2.75345      1.57860      1.25766         0.000131      0.000566      0.000248
      2.75345     10.63678      3.31183         0.000131     -0.000566     -0.000248
      0.35357     12.90065      8.95880        -0.001692     -0.002185     -0.000832
      0.35357      5.24939      4.74968        -0.001692      0.002185      0.000832
     13.28849      2.28206      0.18018         0.001692      0.002185      0.000832
     13.28849      9.93332      4.38931         0.001692     -0.002185     -0.000832
     12.17783     12.08662      8.42086        -0.001774     -0.003838     -0.003379
     12.17783      6.06342      5.28763        -0.001774      0.003838      0.003379
      1.46423      3.09609      0.71813         0.001774      0.003838      0.003379
      1.46423      9.11929      3.85136         0.001774     -0.003838     -0.003379
      1.64259     12.79508      7.35204        -0.002287     -0.001164     -0.003716
      1.64259      5.35496      6.35644        -0.002287      0.001164      0.003716
     11.99948      2.38763      1.78695         0.002287      0.001164      0.003716
     11.99948      9.82775      2.78255         0.002287     -0.001164     -0.003716
 -----------------------------------------------------------------------------------
    total drift:                                0.000585     -0.000893     -0.001462


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -132.04821344 eV

  energy  without entropy=     -132.04821344  energy(sigma->0) =     -132.04821344
 


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


    POTLOK:  cpu time    0.0159: real time    0.0482


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


 writing wavefunctions
     LOOP+:  cpu time   45.6687: real time   46.5994
    4ORBIT:  cpu time    0.0000: real time    0.0000
 BZINTS: Fermi energy: -0.644463;192.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000

 total amount of memory used by VASP MPI-rank0    51737. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4730. kBytes
   fftplans  :       1719. kBytes
   grid      :       2451. kBytes
   one-center:         12. kBytes
   wavefun   :      12825. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       52.394
                            User time (sec):       50.546
                          System time (sec):        1.848
                         Elapsed time (sec):       54.539
  
                   Maximum memory used (kb):      101628.
                   Average memory used (kb):           0.
  
                          Minor page faults:        33772
                          Major page faults:           16
                 Voluntary context switches:         3990
