 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2021 13:34:31) complex          
  
 executed on             LinuxIFC date 2021.12.16  19:16:37
 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
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.350  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
 


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




 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   =     60;   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 = -.2E-01   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    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 =     1;   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 = 0.0010     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        =      F    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



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


 conjugate gradient relaxation of ions
 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  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    0.0000: real time    0.0000
 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    0.0017: real time    0.0031


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


    POTLOK:  cpu time    0.0224: real time    0.0380
    SETDIJ:  cpu time    0.0059: real time    0.0085
     EDDAV:  cpu time    2.5977: real time    2.8831
       DOS:  cpu time    0.0024: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    2.6283: real time    2.9342

 eigenvalue-minimisations  :  4808
 total energy-change (2. order) : 0.1214031E+04  (-0.6604859E+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 =         0.00552186
  eigenvalues    EBANDS =        48.99729116
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1214.03133978 eV

  energy without entropy =     1214.02581791  energy(sigma->0) =     1214.02949916


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




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


     EDDAV:  cpu time    3.0858: real time    3.0897
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    3.0874: real time    3.0913

 eigenvalue-minimisations  :  6384
 total energy-change (2. order) :-0.1207165E+04  (-0.1171836E+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 =         0.01082921
  eigenvalues    EBANDS =     -1158.17294475
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.86641121 eV

  energy without entropy =        6.85558200  energy(sigma->0) =        6.86280147


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




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


     EDDAV:  cpu time    2.7871: real time    2.8075
       DOS:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    2.7888: real time    2.8093

 eigenvalue-minimisations  :  5488
 total energy-change (2. order) :-0.1357643E+03  (-0.1344876E+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 =         0.03934088
  eigenvalues    EBANDS =     -1293.96572917
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -128.89786153 eV

  energy without entropy =     -128.93720242  energy(sigma->0) =     -128.91097516


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




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


     EDDAV:  cpu time    3.0819: real time    3.1514
       DOS:  cpu time    0.0018: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    3.0836: real time    3.1531

 eigenvalue-minimisations  :  6376
 total energy-change (2. order) :-0.4335545E+01  (-0.4307632E+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 =         0.04092398
  eigenvalues    EBANDS =     -1298.30285760
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.23340686 eV

  energy without entropy =     -133.27433085  energy(sigma->0) =     -133.24704819


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




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


     EDDAV:  cpu time    3.3159: real time    3.3304
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.1144: real time    0.1206
    MIXING:  cpu time    0.0022: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    3.4342: real time    3.4575

 eigenvalue-minimisations  :  6992
 total energy-change (2. order) :-0.1469317E+00  (-0.1467528E+00)
 number of electron     192.0000043 magnetization 
 augmentation part      -27.0296301 magnetization 

 Broyden mixing:
  rms(total) = 0.61281E+01    rms(broyden)= 0.61281E+01
  rms(prec ) = 0.61497E+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 =         0.04107191
  eigenvalues    EBANDS =     -1298.44993727
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.38033860 eV

  energy without entropy =     -133.42141051  energy(sigma->0) =     -133.39402924


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




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


    POTLOK:  cpu time    0.0205: real time    0.0239
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    2.8678: real time    2.8692
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.0960: real time    0.0960
    MIXING:  cpu time    0.0013: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    2.9885: real time    2.9989

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.9741679E+00  (-0.5922943E-01)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.9395127 magnetization 

 Broyden mixing:
  rms(total) = 0.36726E+01    rms(broyden)= 0.36726E+01
  rms(prec ) = 0.36846E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4919
  2.4919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2939.88579693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       389.70970332
  PAW double counting   =     12007.29657126   -11906.40656334
  entropy T*S    EENTRO =         0.04107647
  eigenvalues    EBANDS =     -1273.05489050
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.40617066 eV

  energy without entropy =     -132.44724712  energy(sigma->0) =     -132.41986281


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




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


    POTLOK:  cpu time    0.0131: real time    0.0215
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    2.9918: real time    3.0111
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0955: real time    0.0959
    MIXING:  cpu time    0.0007: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.1039: real time    3.1337

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) : 0.3821863E+00  (-0.1056714E+00)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8215683 magnetization 

 Broyden mixing:
  rms(total) = 0.93176E-01    rms(broyden)= 0.93165E-01
  rms(prec ) = 0.10086E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9247
  1.3721  2.4772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2977.53373864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.99636816
  PAW double counting   =     22797.85297163   -22698.34420150
  entropy T*S    EENTRO =         0.04114701
  eigenvalues    EBANDS =     -1237.93026004
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.02398433 eV

  energy without entropy =     -132.06513133  energy(sigma->0) =     -132.03770000


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




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


    POTLOK:  cpu time    0.0139: real time    0.0216
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    3.0084: real time    3.0145
       DOS:  cpu time    0.0018: real time    0.0017
    CHARGE:  cpu time    0.1005: real time    0.1009
    MIXING:  cpu time    0.0007: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    3.1263: real time    3.1414

 eigenvalue-minimisations  :  5888
 total energy-change (2. order) :-0.2584027E-02  (-0.5951783E-02)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8426006 magnetization 

 Broyden mixing:
  rms(total) = 0.63329E-01    rms(broyden)= 0.63328E-01
  rms(prec ) = 0.65064E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8463
  1.3052  2.1168  2.1168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2974.79360017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.83978069
  PAW double counting   =     22850.50477981   -22750.76806516
  entropy T*S    EENTRO =         0.04110141
  eigenvalues    EBANDS =     -1240.74429400
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.02656835 eV

  energy without entropy =     -132.06766976  energy(sigma->0) =     -132.04026882


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




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


    POTLOK:  cpu time    0.0155: real time    0.0234
    SETDIJ:  cpu time    0.0158: real time    0.0158
     EDDAV:  cpu time    3.0539: real time    3.0566
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.0962: real time    0.0964
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    3.1836: real time    3.1944

 eigenvalue-minimisations  :  6264
 total energy-change (2. order) :-0.2037313E-02  (-0.5303293E-03)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8520664 magnetization 

 Broyden mixing:
  rms(total) = 0.27257E-01    rms(broyden)= 0.27257E-01
  rms(prec ) = 0.28190E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7436
  2.3847  2.1357  1.0551  1.3989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2974.16111129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.79013960
  PAW double counting   =     22611.58511214   -22511.77319348
  entropy T*S    EENTRO =         0.04103318
  eigenvalues    EBANDS =     -1241.40431487
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.02860567 eV

  energy without entropy =     -132.06963885  energy(sigma->0) =     -132.04228339


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




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


    POTLOK:  cpu time    0.0146: real time    0.0230
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    2.8961: real time    2.9040
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.0965: real time    0.0965
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    3.0109: real time    3.0272

 eigenvalue-minimisations  :  5776
 total energy-change (2. order) :-0.7150349E-03  (-0.5429977E-04)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8517130 magnetization 

 Broyden mixing:
  rms(total) = 0.49897E-02    rms(broyden)= 0.49896E-02
  rms(prec ) = 0.57447E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6943
  2.3444  2.3444  0.9745  1.4042  1.4042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2974.80741009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.86539117
  PAW double counting   =     22698.56920414   -22598.75461411
  entropy T*S    EENTRO =         0.04094499
  eigenvalues    EBANDS =     -1240.83656586
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.02932070 eV

  energy without entropy =     -132.07026569  energy(sigma->0) =     -132.04296903


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




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


    POTLOK:  cpu time    0.0174: real time    0.0239
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    2.8307: real time    2.8346
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.1089: real time    0.1089
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    2.9603: real time    2.9708

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) :-0.1444833E-03  (-0.8380108E-05)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8516822 magnetization 

 Broyden mixing:
  rms(total) = 0.23770E-02    rms(broyden)= 0.23770E-02
  rms(prec ) = 0.28179E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7597
  2.7330  2.3918  1.8187  1.6240  0.9955  0.9955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2974.95683149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.87937736
  PAW double counting   =     22688.83923526   -22589.01938279
  entropy T*S    EENTRO =         0.04089229
  eigenvalues    EBANDS =     -1240.70648487
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.02946519 eV

  energy without entropy =     -132.07035748  energy(sigma->0) =     -132.04309595


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




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


    POTLOK:  cpu time    0.0143: real time    0.0245
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    2.5586: real time    2.5619
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.0960: real time    0.0960
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    2.6724: real time    2.6858

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.5086370E-04  (-0.4233330E-05)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8514730 magnetization 

 Broyden mixing:
  rms(total) = 0.12867E-02    rms(broyden)= 0.12867E-02
  rms(prec ) = 0.13709E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6923
  2.5611  2.5611  1.7027  1.7027  0.9597  1.1793  1.1793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2975.10929647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.89275934
  PAW double counting   =     22683.01591039   -22583.19371178
  entropy T*S    EENTRO =         0.04086396
  eigenvalues    EBANDS =     -1240.56977056
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.02951605 eV

  energy without entropy =     -132.07038001  energy(sigma->0) =     -132.04313737


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




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


    POTLOK:  cpu time    0.0150: real time    0.0237
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    2.1972: real time    2.1983
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    2.2149: real time    2.2247

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) :-0.2764502E-05  (-0.2453483E-06)
 number of electron     192.0000042 magnetization 
 augmentation part      -26.8514730 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.05796214
  Ewald energy   TEWEN  =     -5402.35312157
  -Hartree energ DENC   =     -2975.12605334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       393.89359483
  PAW double counting   =     22680.28332816   -22580.46119194
  entropy T*S    EENTRO =         0.04086044
  eigenvalues    EBANDS =     -1240.55378604
  atomic energy  EATOM  =      8858.18888850
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.02951881 eV

  energy without entropy =     -132.07037925  energy(sigma->0) =     -132.04313896


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




 average (electrostatic) potential at core
  the test charge radii are     0.9698
  (the norm of the test charge is              1.0000)
       1 -92.0840       2 -92.0840       3 -92.0840       4 -92.0840       5 -92.0797
       6 -92.0797       7 -92.0797       8 -92.0797       9 -92.0831      10 -92.0830
      11 -92.0830      12 -92.0830      13 -92.0912      14 -92.0912      15 -92.0912
      16 -92.0912      17 -92.0858      18 -92.0858      19 -92.0858      20 -92.0858
      21 -92.0714      22 -92.0714      23 -92.0714      24 -92.0714      25 -92.0779
      26 -92.0779      27 -92.0779      28 -92.0778      29 -92.0662      30 -92.0662
      31 -92.0662      32 -92.0662
 
 
 
 E-fermi :  -0.5885     XC(G=0):  -6.6435     alpha+bet : -5.6803


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.4532      2.00000
      2     -16.4179      2.00000
      3     -16.4163      2.00000
      4     -16.4068      2.00000
      5     -15.6587      2.00000
      6     -15.6395      2.00000
      7     -15.6350      2.00000
      8     -15.6267      2.00000
      9     -15.6242      2.00000
     10     -15.6170      2.00000
     11     -15.6091      2.00000
     12     -15.6073      2.00000
     13     -13.5493      2.00000
     14     -13.5428      2.00000
     15     -13.5386      2.00000
     16     -13.5324      2.00000
     17     -13.5293      2.00000
     18     -13.5284      2.00000
     19     -13.5117      2.00000
     20     -13.5040      2.00000
     21     -10.7134      2.00000
     22     -10.6933      2.00000
     23     -10.6838      2.00000
     24     -10.6702      2.00000
     25     -10.6654      2.00000
     26     -10.6534      2.00000
     27     -10.6470      2.00000
     28     -10.6455      2.00000
     29      -8.7723      2.00000
     30      -8.7466      2.00000
     31      -8.6765      2.00000
     32      -8.6434      2.00000
     33      -6.3844      2.00000
     34      -6.3619      2.00000
     35      -6.3443      2.00000
     36      -6.3389      2.00000
     37      -5.7118      2.00000
     38      -5.6914      2.00000
     39      -5.6693      2.00000
     40      -5.6479      2.00000
     41      -5.6285      2.00000
     42      -5.6183      2.00000
     43      -5.6116      2.00000
     44      -5.5421      2.00000
     45      -5.0345      2.00000
     46      -4.7765      2.00000
     47      -4.7007      2.00000
     48      -4.6580      2.00000
     49      -4.2380      2.00000
     50      -4.1966      2.00000
     51      -4.1605      2.00000
     52      -4.1581      2.00000
     53      -4.1429      2.00000
     54      -4.1134      2.00000
     55      -4.0750      2.00000
     56      -4.0306      2.00000
     57      -3.9850      2.00000
     58      -3.9378      2.00000
     59      -3.8763      2.00000
     60      -3.8694      2.00000
     61      -3.8227      2.00000
     62      -3.7804      2.00000
     63      -3.7626      2.00000
     64      -3.7053      2.00000
     65      -3.0573      2.00000
     66      -3.0233      2.00000
     67      -2.8795      2.00000
     68      -2.8504      2.00000
     69      -1.6171      2.00000
     70      -1.6156      2.00000
     71      -1.5862      2.00000
     72      -1.5785      2.00000
     73      -1.5619      2.00000
     74      -1.5323      2.00000
     75      -1.4931      2.00000
     76      -1.4833      2.00000
     77      -1.4564      2.00000
     78      -1.4077      2.00000
     79      -1.3900      2.00000
     80      -1.3760      2.00000
     81      -1.3570      2.00000
     82      -1.3212      2.00000
     83      -1.3097      2.00000
     84      -1.1856      2.00020
     85      -1.1690      2.00032
     86      -1.1616      2.00039
     87      -1.1539      2.00048
     88      -1.1278      2.00092
     89      -1.0882      2.00233
     90      -1.0805      2.00276
     91      -1.0777      2.00294
     92      -1.0740      2.00318
     93      -1.0710      2.00339
     94      -1.0655      2.00381
     95      -0.7587      2.00387
     96      -0.7046      1.82205
     97       2.0769     -0.00000
     98       2.1982     -0.00000
     99       2.2503     -0.00000
    100       2.3062     -0.00000
    101       2.3180     -0.00000
    102       2.3846     -0.00000
    103       2.4027     -0.00000
    104       2.5578     -0.00000
    105       2.6537     -0.00000
    106       2.7134     -0.00000
    107       2.8030     -0.00000
    108       2.8926     -0.00000
    109       3.2722     -0.00000
    110       3.4447     -0.00000
    111       3.5105     -0.00000
    112       3.5350     -0.00000
    113       3.5472     -0.00000
    114       3.5729     -0.00000
    115       3.6177     -0.00000
    116       3.6373     -0.00000
    117       3.6600     -0.00000
    118       3.6827     -0.00000
    119       3.7299     -0.00000
    120       3.7584     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.4421      2.00000
      2     -16.4330      2.00000
      3     -16.4156      2.00000
      4     -16.4043      2.00000
      5     -15.6429      2.00000
      6     -15.6392      2.00000
      7     -15.6356      2.00000
      8     -15.6310      2.00000
      9     -15.6215      2.00000
     10     -15.6214      2.00000
     11     -15.6136      2.00000
     12     -15.6115      2.00000
     13     -13.5511      2.00000
     14     -13.5368      2.00000
     15     -13.5344      2.00000
     16     -13.5341      2.00000
     17     -13.5270      2.00000
     18     -13.5259      2.00000
     19     -13.5180      2.00000
     20     -13.5091      2.00000
     21     -10.6949      2.00000
     22     -10.6928      2.00000
     23     -10.6916      2.00000
     24     -10.6838      2.00000
     25     -10.6702      2.00000
     26     -10.6544      2.00000
     27     -10.6480      2.00000
     28     -10.6353      2.00000
     29      -8.7823      2.00000
     30      -8.7516      2.00000
     31      -8.6589      2.00000
     32      -8.6470      2.00000
     33      -6.3740      2.00000
     34      -6.3603      2.00000
     35      -6.3507      2.00000
     36      -6.3439      2.00000
     37      -5.7120      2.00000
     38      -5.6848      2.00000
     39      -5.6734      2.00000
     40      -5.6605      2.00000
     41      -5.6219      2.00000
     42      -5.6098      2.00000
     43      -5.5937      2.00000
     44      -5.5657      2.00000
     45      -4.9113      2.00000
     46      -4.9018      2.00000
     47      -4.7622      2.00000
     48      -4.7231      2.00000
     49      -4.1663      2.00000
     50      -4.1441      2.00000
     51      -4.1205      2.00000
     52      -4.1189      2.00000
     53      -4.0662      2.00000
     54      -4.0521      2.00000
     55      -4.0414      2.00000
     56      -4.0038      2.00000
     57      -3.9530      2.00000
     58      -3.9466      2.00000
     59      -3.9120      2.00000
     60      -3.9073      2.00000
     61      -3.8590      2.00000
     62      -3.8345      2.00000
     63      -3.8102      2.00000
     64      -3.8082      2.00000
     65      -3.0463      2.00000
     66      -3.0372      2.00000
     67      -2.8711      2.00000
     68      -2.8551      2.00000
     69      -1.6184      2.00000
     70      -1.6139      2.00000
     71      -1.5929      2.00000
     72      -1.5800      2.00000
     73      -1.5457      2.00000
     74      -1.4846      2.00000
     75      -1.4844      2.00000
     76      -1.4657      2.00000
     77      -1.4459      2.00000
     78      -1.4426      2.00000
     79      -1.3950      2.00000
     80      -1.3822      2.00000
     81      -1.3497      2.00000
     82      -1.3366      2.00000
     83      -1.3327      2.00000
     84      -1.2564      2.00002
     85      -1.1753      2.00027
     86      -1.1676      2.00033
     87      -1.1100      2.00141
     88      -1.1058      2.00156
     89      -1.0963      2.00194
     90      -1.0851      2.00250
     91      -1.0818      2.00268
     92      -1.0806      2.00276
     93      -1.0447      2.00582
     94      -1.0393      2.00647
     95      -0.7565      1.99910
     96      -0.7155      1.87010
     97       2.1518     -0.00000
     98       2.2032     -0.00000
     99       2.2694     -0.00000
    100       2.2949     -0.00000
    101       2.3028     -0.00000
    102       2.4306     -0.00000
    103       2.4443     -0.00000
    104       2.5431     -0.00000
    105       2.5840     -0.00000
    106       2.6595     -0.00000
    107       2.7628     -0.00000
    108       2.8524     -0.00000
    109       3.2945     -0.00000
    110       3.3553     -0.00000
    111       3.5189     -0.00000
    112       3.5308     -0.00000
    113       3.5638     -0.00000
    114       3.5855     -0.00000
    115       3.6101     -0.00000
    116       3.6301     -0.00000
    117       3.6775     -0.00000
    118       3.6881     -0.00000
    119       3.7513     -0.00000
    120       3.7778     -0.00000

 k-point     3 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -16.4426      2.00000
      2     -16.4205      2.00000
      3     -16.4163      2.00000
      4     -16.4136      2.00000
      5     -15.6518      2.00000
      6     -15.6382      2.00000
      7     -15.6312      2.00000
      8     -15.6291      2.00000
      9     -15.6215      2.00000
     10     -15.6205      2.00000
     11     -15.6167      2.00000
     12     -15.6126      2.00000
     13     -13.5472      2.00000
     14     -13.5385      2.00000
     15     -13.5353      2.00000
     16     -13.5333      2.00000
     17     -13.5268      2.00000
     18     -13.5196      2.00000
     19     -13.5182      2.00000
     20     -13.5130      2.00000
     21     -10.7032      2.00000
     22     -10.6948      2.00000
     23     -10.6727      2.00000
     24     -10.6709      2.00000
     25     -10.6641      2.00000
     26     -10.6639      2.00000
     27     -10.6543      2.00000
     28     -10.6479      2.00000
     29      -8.7647      2.00000
     30      -8.7515      2.00000
     31      -8.6753      2.00000
     32      -8.6552      2.00000
     33      -6.3694      2.00000
     34      -6.3661      2.00000
     35      -6.3493      2.00000
     36      -6.3375      2.00000
     37      -5.7188      2.00000
     38      -5.6848      2.00000
     39      -5.6751      2.00000
     40      -5.6529      2.00000
     41      -5.6326      2.00000
     42      -5.6044      2.00000
     43      -5.6039      2.00000
     44      -5.5427      2.00000
     45      -4.9536      2.00000
     46      -4.8165      2.00000
     47      -4.7727      2.00000
     48      -4.6594      2.00000
     49      -4.1814      2.00000
     50      -4.1620      2.00000
     51      -4.1336      2.00000
     52      -4.1267      2.00000
     53      -4.1008      2.00000
     54      -4.0597      2.00000
     55      -4.0476      2.00000
     56      -4.0346      2.00000
     57      -3.9959      2.00000
     58      -3.9787      2.00000
     59      -3.8970      2.00000
     60      -3.8777      2.00000
     61      -3.8762      2.00000
     62      -3.8625      2.00000
     63      -3.8067      2.00000
     64      -3.7677      2.00000
     65      -3.0514      2.00000
     66      -3.0214      2.00000
     67      -2.8874      2.00000
     68      -2.8607      2.00000
     69      -1.6186      2.00000
     70      -1.5903      2.00000
     71      -1.5692      2.00000
     72      -1.5615      2.00000
     73      -1.5534      2.00000
     74      -1.5427      2.00000
     75      -1.5176      2.00000
     76      -1.4792      2.00000
     77      -1.4440      2.00000
     78      -1.4077      2.00000
     79      -1.3888      2.00000
     80      -1.3389      2.00000
     81      -1.3285      2.00000
     82      -1.3031      2.00001
     83      -1.2964      2.00001
     84      -1.2298      2.00006
     85      -1.2194      2.00008
     86      -1.1811      2.00023
     87      -1.1168      2.00120
     88      -1.1086      2.00146
     89      -1.0981      2.00186
     90      -1.0886      2.00231
     91      -1.0771      2.00298
     92      -1.0717      2.00335
     93      -1.0552      2.00471
     94      -1.0423      2.00610
     95      -0.7163      1.87344
     96      -0.6943      1.77132
     97       2.1061     -0.00000
     98       2.1994     -0.00000
     99       2.2512     -0.00000
    100       2.2856     -0.00000
    101       2.3089     -0.00000
    102       2.4085     -0.00000
    103       2.4326     -0.00000
    104       2.5456     -0.00000
    105       2.6124     -0.00000
    106       2.6962     -0.00000
    107       2.7952     -0.00000
    108       2.8099     -0.00000
    109       3.2542     -0.00000
    110       3.3984     -0.00000
    111       3.4676     -0.00000
    112       3.5104     -0.00000
    113       3.5367     -0.00000
    114       3.5811     -0.00000
    115       3.5901     -0.00000
    116       3.6057     -0.00000
    117       3.6465     -0.00000
    118       3.6969     -0.00000
    119       3.7247     -0.00000
    120       3.7592     -0.00000

 k-point     4 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -16.4359      2.00000
      2     -16.4261      2.00000
      3     -16.4197      2.00000
      4     -16.4116      2.00000
      5     -15.6451      2.00000
      6     -15.6425      2.00000
      7     -15.6333      2.00000
      8     -15.6293      2.00000
      9     -15.6227      2.00000
     10     -15.6202      2.00000
     11     -15.6156      2.00000
     12     -15.6123      2.00000
     13     -13.5477      2.00000
     14     -13.5463      2.00000
     15     -13.5370      2.00000
     16     -13.5369      2.00000
     17     -13.5242      2.00000
     18     -13.5186      2.00000
     19     -13.5144      2.00000
     20     -13.5071      2.00000
     21     -10.6953      2.00000
     22     -10.6879      2.00000
     23     -10.6855      2.00000
     24     -10.6734      2.00000
     25     -10.6641      2.00000
     26     -10.6619      2.00000
     27     -10.6600      2.00000
     28     -10.6434      2.00000
     29      -8.7699      2.00000
     30      -8.7544      2.00000
     31      -8.6618      2.00000
     32      -8.6609      2.00000
     33      -6.3663      2.00000
     34      -6.3627      2.00000
     35      -6.3486      2.00000
     36      -6.3461      2.00000
     37      -5.7178      2.00000
     38      -5.6884      2.00000
     39      -5.6655      2.00000
     40      -5.6578      2.00000
     41      -5.6273      2.00000
     42      -5.6240      2.00000
     43      -5.5847      2.00000
     44      -5.5552      2.00000
     45      -4.8514      2.00000
     46      -4.8390      2.00000
     47      -4.7745      2.00000
     48      -4.7708      2.00000
     49      -4.1490      2.00000
     50      -4.1416      2.00000
     51      -4.1194      2.00000
     52      -4.1070      2.00000
     53      -4.0733      2.00000
     54      -4.0678      2.00000
     55      -4.0366      2.00000
     56      -4.0350      2.00000
     57      -4.0003      2.00000
     58      -3.9893      2.00000
     59      -3.9543      2.00000
     60      -3.8998      2.00000
     61      -3.8671      2.00000
     62      -3.8324      2.00000
     63      -3.8090      2.00000
     64      -3.7794      2.00000
     65      -3.0484      2.00000
     66      -3.0265      2.00000
     67      -2.8762      2.00000
     68      -2.8748      2.00000
     69      -1.6101      2.00000
     70      -1.6065      2.00000
     71      -1.5806      2.00000
     72      -1.5685      2.00000
     73      -1.5499      2.00000
     74      -1.5435      2.00000
     75      -1.5137      2.00000
     76      -1.4935      2.00000
     77      -1.4825      2.00000
     78      -1.4240      2.00000
     79      -1.4022      2.00000
     80      -1.3926      2.00000
     81      -1.3111      2.00000
     82      -1.3022      2.00001
     83      -1.2486      2.00003
     84      -1.2454      2.00003
     85      -1.1742      2.00028
     86      -1.1631      2.00037
     87      -1.1159      2.00123
     88      -1.1055      2.00157
     89      -1.0918      2.00215
     90      -1.0765      2.00301
     91      -1.0658      2.00379
     92      -1.0529      2.00494
     93      -1.0507      2.00516
     94      -1.0382      2.00661
     95      -0.7222      1.89672
     96      -0.7008      1.80405
     97       2.1237     -0.00000
     98       2.2025     -0.00000
     99       2.2657     -0.00000
    100       2.3003     -0.00000
    101       2.3482     -0.00000
    102       2.3591     -0.00000
    103       2.4491     -0.00000
    104       2.5052     -0.00000
    105       2.6554     -0.00000
    106       2.6919     -0.00000
    107       2.7142     -0.00000
    108       2.7884     -0.00000
    109       3.3001     -0.00000
    110       3.3068     -0.00000
    111       3.4987     -0.00000
    112       3.5364     -0.00000
    113       3.5380     -0.00000
    114       3.5479     -0.00000
    115       3.5928     -0.00000
    116       3.6250     -0.00000
    117       3.6372     -0.00000
    118       3.7238     -0.00000
    119       3.7591     -0.00000
    120       3.7989     -0.00000

 k-point     5 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -16.4280      2.00000
      2     -16.4244      2.00000
      3     -16.4203      2.00000
      4     -16.4184      2.00000
      5     -15.6477      2.00000
      6     -15.6422      2.00000
      7     -15.6389      2.00000
      8     -15.6264      2.00000
      9     -15.6238      2.00000
     10     -15.6214      2.00000
     11     -15.6183      2.00000
     12     -15.6071      2.00000
     13     -13.5484      2.00000
     14     -13.5449      2.00000
     15     -13.5286      2.00000
     16     -13.5281      2.00000
     17     -13.5267      2.00000
     18     -13.5235      2.00000
     19     -13.5165      2.00000
     20     -13.5109      2.00000
     21     -10.6919      2.00000
     22     -10.6851      2.00000
     23     -10.6778      2.00000
     24     -10.6775      2.00000
     25     -10.6756      2.00000
     26     -10.6701      2.00000
     27     -10.6501      2.00000
     28     -10.6434      2.00000
     29      -8.7570      2.00000
     30      -8.7565      2.00000
     31      -8.6770      2.00000
     32      -8.6638      2.00000
     33      -6.3708      2.00000
     34      -6.3541      2.00000
     35      -6.3500      2.00000
     36      -6.3405      2.00000
     37      -5.7244      2.00000
     38      -5.7199      2.00000
     39      -5.6918      2.00000
     40      -5.6868      2.00000
     41      -5.5744      2.00000
     42      -5.5722      2.00000
     43      -5.5720      2.00000
     44      -5.5704      2.00000
     45      -4.8403      2.00000
     46      -4.8167      2.00000
     47      -4.7621      2.00000
     48      -4.7435      2.00000
     49      -4.1758      2.00000
     50      -4.1657      2.00000
     51      -4.0906      2.00000
     52      -4.0901      2.00000
     53      -4.0718      2.00000
     54      -4.0619      2.00000
     55      -4.0423      2.00000
     56      -4.0363      2.00000
     57      -4.0260      2.00000
     58      -3.9995      2.00000
     59      -3.9308      2.00000
     60      -3.9122      2.00000
     61      -3.8826      2.00000
     62      -3.8740      2.00000
     63      -3.8639      2.00000
     64      -3.8200      2.00000
     65      -3.0421      2.00000
     66      -3.0106      2.00000
     67      -2.8757      2.00000
     68      -2.8720      2.00000
     69      -1.6448      2.00000
     70      -1.6327      2.00000
     71      -1.5526      2.00000
     72      -1.5506      2.00000
     73      -1.5452      2.00000
     74      -1.5238      2.00000
     75      -1.4940      2.00000
     76      -1.4800      2.00000
     77      -1.4090      2.00000
     78      -1.3904      2.00000
     79      -1.3581      2.00000
     80      -1.3575      2.00000
     81      -1.3159      2.00000
     82      -1.3059      2.00000
     83      -1.2785      2.00001
     84      -1.2723      2.00001
     85      -1.2328      2.00005
     86      -1.2137      2.00009
     87      -1.1284      2.00091
     88      -1.1260      2.00096
     89      -1.1047      2.00160
     90      -1.0777      2.00294
     91      -1.0539      2.00484
     92      -1.0355      2.00697
     93      -1.0289      2.00789
     94      -1.0168      2.00986
     95      -0.6831      1.70992
     96      -0.6750      1.66176
     97       2.1513     -0.00000
     98       2.1868     -0.00000
     99       2.2142     -0.00000
    100       2.2643     -0.00000
    101       2.3630     -0.00000
    102       2.4011     -0.00000
    103       2.4270     -0.00000
    104       2.4599     -0.00000
    105       2.6382     -0.00000
    106       2.6892     -0.00000
    107       2.7612     -0.00000
    108       2.7727     -0.00000
    109       3.2620     -0.00000
    110       3.3394     -0.00000
    111       3.4179     -0.00000
    112       3.4907     -0.00000
    113       3.5103     -0.00000
    114       3.5250     -0.00000
    115       3.5895     -0.00000
    116       3.6553     -0.00000
    117       3.6793     -0.00000
    118       3.7088     -0.00000
    119       3.7624     -0.00000
    120       3.7855     -0.00000

 k-point     6 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -16.4279      2.00000
      2     -16.4244      2.00000
      3     -16.4203      2.00000
      4     -16.4183      2.00000
      5     -15.6548      2.00000
      6     -15.6531      2.00000
      7     -15.6309      2.00000
      8     -15.6286      2.00000
      9     -15.6221      2.00000
     10     -15.6143      2.00000
     11     -15.6136      2.00000
     12     -15.6081      2.00000
     13     -13.5525      2.00000
     14     -13.5472      2.00000
     15     -13.5437      2.00000
     16     -13.5428      2.00000
     17     -13.5173      2.00000
     18     -13.5164      2.00000
     19     -13.5130      2.00000
     20     -13.4950      2.00000
     21     -10.6954      2.00000
     22     -10.6821      2.00000
     23     -10.6763      2.00000
     24     -10.6762      2.00000
     25     -10.6688      2.00000
     26     -10.6643      2.00000
     27     -10.6606      2.00000
     28     -10.6484      2.00000
     29      -8.7569      2.00000
     30      -8.7564      2.00000
     31      -8.6768      2.00000
     32      -8.6638      2.00000
     33      -6.3730      2.00000
     34      -6.3547      2.00000
     35      -6.3502      2.00000
     36      -6.3412      2.00000
     37      -5.7235      2.00000
     38      -5.7215      2.00000
     39      -5.6822      2.00000
     40      -5.6801      2.00000
     41      -5.6227      2.00000
     42      -5.5986      2.00000
     43      -5.5584      2.00000
     44      -5.5321      2.00000
     45      -4.8169      2.00000
     46      -4.7883      2.00000
     47      -4.7409      2.00000
     48      -4.7248      2.00000
     49      -4.1985      2.00000
     50      -4.1656      2.00000
     51      -4.1580      2.00000
     52      -4.1458      2.00000
     53      -4.1108      2.00000
     54      -4.1039      2.00000
     55      -4.1033      2.00000
     56      -4.0615      2.00000
     57      -4.0247      2.00000
     58      -4.0159      2.00000
     59      -3.9746      2.00000
     60      -3.9180      2.00000
     61      -3.7956      2.00000
     62      -3.7827      2.00000
     63      -3.7722      2.00000
     64      -3.7568      2.00000
     65      -3.0456      2.00000
     66      -3.0042      2.00000
     67      -2.8827      2.00000
     68      -2.8778      2.00000
     69      -1.6481      2.00000
     70      -1.6275      2.00000
     71      -1.6219      2.00000
     72      -1.5889      2.00000
     73      -1.5599      2.00000
     74      -1.5289      2.00000
     75      -1.5181      2.00000
     76      -1.5069      2.00000
     77      -1.4932      2.00000
     78      -1.4568      2.00000
     79      -1.3846      2.00000
     80      -1.3504      2.00000
     81      -1.2675      2.00002
     82      -1.2390      2.00004
     83      -1.2309      2.00005
     84      -1.2200      2.00008
     85      -1.1727      2.00029
     86      -1.1467      2.00057
     87      -1.1403      2.00067
     88      -1.1278      2.00092
     89      -1.0701      2.00346
     90      -1.0558      2.00466
     91      -1.0513      2.00510
     92      -1.0445      2.00584
     93      -1.0445      2.00585
     94      -1.0329      2.00732
     95      -0.6890      1.74275
     96      -0.6801      1.69211
     97       2.1310     -0.00000
     98       2.2340     -0.00000
     99       2.2456     -0.00000
    100       2.2784     -0.00000
    101       2.3458     -0.00000
    102       2.3777     -0.00000
    103       2.3887     -0.00000
    104       2.4052     -0.00000
    105       2.6350     -0.00000
    106       2.6729     -0.00000
    107       2.7844     -0.00000
    108       2.7862     -0.00000
    109       3.2726     -0.00000
    110       3.2961     -0.00000
    111       3.4614     -0.00000
    112       3.5140     -0.00000
    113       3.5482     -0.00000
    114       3.5511     -0.00000
    115       3.5631     -0.00000
    116       3.6204     -0.00000
    117       3.6530     -0.00000
    118       3.6927     -0.00000
    119       3.7561     -0.00000
    120       3.7815     -0.00000

 k-point     7 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -16.4476      2.00000
      2     -16.4211      2.00000
      3     -16.4164      2.00000
      4     -16.4091      2.00000
      5     -15.6557      2.00000
      6     -15.6368      2.00000
      7     -15.6342      2.00000
      8     -15.6305      2.00000
      9     -15.6252      2.00000
     10     -15.6159      2.00000
     11     -15.6114      2.00000
     12     -15.6086      2.00000
     13     -13.5472      2.00000
     14     -13.5437      2.00000
     15     -13.5414      2.00000
     16     -13.5313      2.00000
     17     -13.5273      2.00000
     18     -13.5240      2.00000
     19     -13.5136      2.00000
     20     -13.5068      2.00000
     21     -10.7077      2.00000
     22     -10.6943      2.00000
     23     -10.6833      2.00000
     24     -10.6734      2.00000
     25     -10.6644      2.00000
     26     -10.6516      2.00000
     27     -10.6502      2.00000
     28     -10.6468      2.00000
     29      -8.7558      2.00000
     30      -8.7356      2.00000
     31      -8.6892      2.00000
     32      -8.6615      2.00000
     33      -6.3807      2.00000
     34      -6.3648      2.00000
     35      -6.3434      2.00000
     36      -6.3397      2.00000
     37      -5.6998      2.00000
     38      -5.6810      2.00000
     39      -5.6745      2.00000
     40      -5.6461      2.00000
     41      -5.6285      2.00000
     42      -5.6211      2.00000
     43      -5.6186      2.00000
     44      -5.5524      2.00000
     45      -5.0040      2.00000
     46      -4.8231      2.00000
     47      -4.6968      2.00000
     48      -4.6647      2.00000
     49      -4.2247      2.00000
     50      -4.1687      2.00000
     51      -4.1557      2.00000
     52      -4.1334      2.00000
     53      -4.1290      2.00000
     54      -4.0931      2.00000
     55      -4.0579      2.00000
     56      -4.0313      2.00000
     57      -3.9966      2.00000
     58      -3.9464      2.00000
     59      -3.9296      2.00000
     60      -3.8709      2.00000
     61      -3.8388      2.00000
     62      -3.8083      2.00000
     63      -3.7584      2.00000
     64      -3.7177      2.00000
     65      -3.0336      2.00000
     66      -3.0008      2.00000
     67      -2.9113      2.00000
     68      -2.8795      2.00000
     69      -1.6365      2.00000
     70      -1.6034      2.00000
     71      -1.5951      2.00000
     72      -1.5754      2.00000
     73      -1.5589      2.00000
     74      -1.5217      2.00000
     75      -1.4992      2.00000
     76      -1.4756      2.00000
     77      -1.4561      2.00000
     78      -1.4253      2.00000
     79      -1.3940      2.00000
     80      -1.3758      2.00000
     81      -1.3337      2.00000
     82      -1.2955      2.00001
     83      -1.2888      2.00001
     84      -1.1822      2.00022
     85      -1.1720      2.00029
     86      -1.1295      2.00088
     87      -1.1219      2.00106
     88      -1.1025      2.00168
     89      -1.0983      2.00186
     90      -1.0796      2.00282
     91      -1.0753      2.00309
     92      -1.0670      2.00369
     93      -1.0634      2.00398
     94      -1.0352      2.00700
     95      -0.8061      2.06401
     96      -0.7594      2.00553
     97       2.0688     -0.00000
     98       2.1734     -0.00000
     99       2.2334     -0.00000
    100       2.2919     -0.00000
    101       2.3057     -0.00000
    102       2.4058     -0.00000
    103       2.4397     -0.00000
    104       2.5775     -0.00000
    105       2.6593     -0.00000
    106       2.6947     -0.00000
    107       2.7940     -0.00000
    108       2.8760     -0.00000
    109       3.2591     -0.00000
    110       3.4740     -0.00000
    111       3.4830     -0.00000
    112       3.5029     -0.00000
    113       3.5411     -0.00000
    114       3.5578     -0.00000
    115       3.5831     -0.00000
    116       3.6061     -0.00000
    117       3.6581     -0.00000
    118       3.6726     -0.00000
    119       3.7002     -0.00000
    120       3.7381     -0.00000

 k-point     8 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -16.4383      2.00000
      2     -16.4288      2.00000
      3     -16.4194      2.00000
      4     -16.4084      2.00000
      5     -15.6415      2.00000
      6     -15.6383      2.00000
      7     -15.6368      2.00000
      8     -15.6283      2.00000
      9     -15.6220      2.00000
     10     -15.6211      2.00000
     11     -15.6198      2.00000
     12     -15.6099      2.00000
     13     -13.5513      2.00000
     14     -13.5415      2.00000
     15     -13.5349      2.00000
     16     -13.5328      2.00000
     17     -13.5243      2.00000
     18     -13.5213      2.00000
     19     -13.5181      2.00000
     20     -13.5111      2.00000
     21     -10.6948      2.00000
     22     -10.6930      2.00000
     23     -10.6913      2.00000
     24     -10.6782      2.00000
     25     -10.6702      2.00000
     26     -10.6534      2.00000
     27     -10.6501      2.00000
     28     -10.6400      2.00000
     29      -8.7666      2.00000
     30      -8.7437      2.00000
     31      -8.6700      2.00000
     32      -8.6627      2.00000
     33      -6.3718      2.00000
     34      -6.3621      2.00000
     35      -6.3497      2.00000
     36      -6.3449      2.00000
     37      -5.6997      2.00000
     38      -5.6829      2.00000
     39      -5.6762      2.00000
     40      -5.6424      2.00000
     41      -5.6334      2.00000
     42      -5.6132      2.00000
     43      -5.5888      2.00000
     44      -5.5885      2.00000
     45      -4.8932      2.00000
     46      -4.8671      2.00000
     47      -4.7866      2.00000
     48      -4.7417      2.00000
     49      -4.1486      2.00000
     50      -4.1331      2.00000
     51      -4.1146      2.00000
     52      -4.1107      2.00000
     53      -4.0614      2.00000
     54      -4.0554      2.00000
     55      -4.0522      2.00000
     56      -4.0144      2.00000
     57      -3.9896      2.00000
     58      -3.9740      2.00000
     59      -3.9060      2.00000
     60      -3.8925      2.00000
     61      -3.8463      2.00000
     62      -3.8418      2.00000
     63      -3.8179      2.00000
     64      -3.8094      2.00000
     65      -3.0259      2.00000
     66      -3.0183      2.00000
     67      -2.8963      2.00000
     68      -2.8833      2.00000
     69      -1.6269      2.00000
     70      -1.6239      2.00000
     71      -1.5893      2.00000
     72      -1.5793      2.00000
     73      -1.5645      2.00000
     74      -1.5119      2.00000
     75      -1.5037      2.00000
     76      -1.4897      2.00000
     77      -1.4075      2.00000
     78      -1.4044      2.00000
     79      -1.3862      2.00000
     80      -1.3758      2.00000
     81      -1.3625      2.00000
     82      -1.3330      2.00000
     83      -1.2950      2.00001
     84      -1.2588      2.00002
     85      -1.1487      2.00054
     86      -1.1197      2.00112
     87      -1.1136      2.00130
     88      -1.1081      2.00148
     89      -1.0815      2.00271
     90      -1.0723      2.00330
     91      -1.0532      2.00491
     92      -1.0520      2.00503
     93      -1.0412      2.00624
     94      -1.0371      2.00675
     95      -0.8079      2.06498
     96      -0.7653      2.01712
     97       2.1336     -0.00000
     98       2.1435     -0.00000
     99       2.2621     -0.00000
    100       2.2774     -0.00000
    101       2.3026     -0.00000
    102       2.4210     -0.00000
    103       2.5130     -0.00000
    104       2.5525     -0.00000
    105       2.6181     -0.00000
    106       2.6604     -0.00000
    107       2.7512     -0.00000
    108       2.8367     -0.00000
    109       3.2980     -0.00000
    110       3.4160     -0.00000
    111       3.4826     -0.00000
    112       3.4856     -0.00000
    113       3.5427     -0.00000
    114       3.5520     -0.00000
    115       3.5829     -0.00000
    116       3.6079     -0.00000
    117       3.6668     -0.00000
    118       3.6802     -0.00000
    119       3.7376     -0.00000
    120       3.7948     -0.00000

 k-point     9 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -16.4468      2.00000
      2     -16.4189      2.00000
      3     -16.4168      2.00000
      4     -16.4107      2.00000
      5     -15.6535      2.00000
      6     -15.6380      2.00000
      7     -15.6318      2.00000
      8     -15.6293      2.00000
      9     -15.6270      2.00000
     10     -15.6186      2.00000
     11     -15.6129      2.00000
     12     -15.6095      2.00000
     13     -13.5450      2.00000
     14     -13.5421      2.00000
     15     -13.5360      2.00000
     16     -13.5312      2.00000
     17     -13.5294      2.00000
     18     -13.5265      2.00000
     19     -13.5141      2.00000
     20     -13.5088      2.00000
     21     -10.7077      2.00000
     22     -10.6909      2.00000
     23     -10.6778      2.00000
     24     -10.6737      2.00000
     25     -10.6687      2.00000
     26     -10.6542      2.00000
     27     -10.6530      2.00000
     28     -10.6460      2.00000
     29      -8.7571      2.00000
     30      -8.7359      2.00000
     31      -8.6884      2.00000
     32      -8.6638      2.00000
     33      -6.3773      2.00000
     34      -6.3591      2.00000
     35      -6.3465      2.00000
     36      -6.3405      2.00000
     37      -5.6976      2.00000
     38      -5.6834      2.00000
     39      -5.6630      2.00000
     40      -5.6378      2.00000
     41      -5.6321      2.00000
     42      -5.6304      2.00000
     43      -5.6159      2.00000
     44      -5.5630      2.00000
     45      -4.9943      2.00000
     46      -4.7681      2.00000
     47      -4.7530      2.00000
     48      -4.6714      2.00000
     49      -4.1910      2.00000
     50      -4.1617      2.00000
     51      -4.1611      2.00000
     52      -4.1465      2.00000
     53      -4.1105      2.00000
     54      -4.1004      2.00000
     55      -4.0585      2.00000
     56      -4.0392      2.00000
     57      -3.9844      2.00000
     58      -3.9237      2.00000
     59      -3.9029      2.00000
     60      -3.8863      2.00000
     61      -3.8565      2.00000
     62      -3.8195      2.00000
     63      -3.8028      2.00000
     64      -3.7413      2.00000
     65      -3.0339      2.00000
     66      -3.0073      2.00000
     67      -2.9101      2.00000
     68      -2.8861      2.00000
     69      -1.6204      2.00000
     70      -1.6008      2.00000
     71      -1.5936      2.00000
     72      -1.5713      2.00000
     73      -1.5505      2.00000
     74      -1.5089      2.00000
     75      -1.4881      2.00000
     76      -1.4816      2.00000
     77      -1.4578      2.00000
     78      -1.4247      2.00000
     79      -1.3704      2.00000
     80      -1.3552      2.00000
     81      -1.3423      2.00000
     82      -1.3204      2.00000
     83      -1.2981      2.00001
     84      -1.1995      2.00014
     85      -1.1987      2.00014
     86      -1.1223      2.00105
     87      -1.1210      2.00109
     88      -1.1115      2.00136
     89      -1.1060      2.00155
     90      -1.0812      2.00272
     91      -1.0701      2.00346
     92      -1.0649      2.00386
     93      -1.0525      2.00498
     94      -1.0069      2.01174
     95      -0.8024      2.06184
     96      -0.7634      2.01356
     97       2.1119     -0.00000
     98       2.2434     -0.00000
     99       2.2482     -0.00000
    100       2.2988     -0.00000
    101       2.3119     -0.00000
    102       2.3662     -0.00000
    103       2.4046     -0.00000
    104       2.5291     -0.00000
    105       2.6532     -0.00000
    106       2.6961     -0.00000
    107       2.7676     -0.00000
    108       2.8423     -0.00000
    109       3.2928     -0.00000
    110       3.3982     -0.00000
    111       3.5063     -0.00000
    112       3.5241     -0.00000
    113       3.5270     -0.00000
    114       3.6025     -0.00000
    115       3.6176     -0.00000
    116       3.6342     -0.00000
    117       3.6448     -0.00000
    118       3.6795     -0.00000
    119       3.7011     -0.00000
    120       3.7352     -0.00000

 k-point    10 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -16.4381      2.00000
      2     -16.4300      2.00000
      3     -16.4175      2.00000
      4     -16.4080      2.00000
      5     -15.6453      2.00000
      6     -15.6380      2.00000
      7     -15.6369      2.00000
      8     -15.6317      2.00000
      9     -15.6260      2.00000
     10     -15.6155      2.00000
     11     -15.6151      2.00000
     12     -15.6116      2.00000
     13     -13.5480      2.00000
     14     -13.5433      2.00000
     15     -13.5399      2.00000
     16     -13.5337      2.00000
     17     -13.5269      2.00000
     18     -13.5206      2.00000
     19     -13.5150      2.00000
     20     -13.5059      2.00000
     21     -10.6915      2.00000
     22     -10.6913      2.00000
     23     -10.6871      2.00000
     24     -10.6788      2.00000
     25     -10.6665      2.00000
     26     -10.6604      2.00000
     27     -10.6584      2.00000
     28     -10.6377      2.00000
     29      -8.7650      2.00000
     30      -8.7385      2.00000
     31      -8.6729      2.00000
     32      -8.6693      2.00000
     33      -6.3696      2.00000
     34      -6.3594      2.00000
     35      -6.3501      2.00000
     36      -6.3449      2.00000
     37      -5.7005      2.00000
     38      -5.6709      2.00000
     39      -5.6681      2.00000
     40      -5.6578      2.00000
     41      -5.6228      2.00000
     42      -5.6169      2.00000
     43      -5.6065      2.00000
     44      -5.5839      2.00000
     45      -4.8815      2.00000
     46      -4.8714      2.00000
     47      -4.7512      2.00000
     48      -4.7409      2.00000
     49      -4.1521      2.00000
     50      -4.1459      2.00000
     51      -4.1142      2.00000
     52      -4.1119      2.00000
     53      -4.0968      2.00000
     54      -4.0531      2.00000
     55      -4.0373      2.00000
     56      -4.0303      2.00000
     57      -4.0053      2.00000
     58      -3.9745      2.00000
     59      -3.9497      2.00000
     60      -3.8913      2.00000
     61      -3.8377      2.00000
     62      -3.8282      2.00000
     63      -3.8067      2.00000
     64      -3.7860      2.00000
     65      -3.0302      2.00000
     66      -3.0165      2.00000
     67      -2.9073      2.00000
     68      -2.8892      2.00000
     69      -1.6280      2.00000
     70      -1.6050      2.00000
     71      -1.5897      2.00000
     72      -1.5780      2.00000
     73      -1.5705      2.00000
     74      -1.5135      2.00000
     75      -1.4879      2.00000
     76      -1.4721      2.00000
     77      -1.4602      2.00000
     78      -1.4457      2.00000
     79      -1.3856      2.00000
     80      -1.3801      2.00000
     81      -1.3352      2.00000
     82      -1.3266      2.00000
     83      -1.2808      2.00001
     84      -1.2171      2.00008
     85      -1.1218      2.00107
     86      -1.1201      2.00111
     87      -1.1182      2.00116
     88      -1.1077      2.00149
     89      -1.0896      2.00226
     90      -1.0821      2.00267
     91      -1.0701      2.00346
     92      -1.0524      2.00499
     93      -1.0337      2.00721
     94      -1.0215      2.00906
     95      -0.7950      2.05639
     96      -0.7859      2.04749
     97       2.1559     -0.00000
     98       2.2300     -0.00000
     99       2.2921     -0.00000
    100       2.2961     -0.00000
    101       2.3148     -0.00000
    102       2.3743     -0.00000
    103       2.4448     -0.00000
    104       2.4987     -0.00000
    105       2.5840     -0.00000
    106       2.6534     -0.00000
    107       2.7602     -0.00000
    108       2.8059     -0.00000
    109       3.3236     -0.00000
    110       3.3428     -0.00000
    111       3.5331     -0.00000
    112       3.5460     -0.00000
    113       3.5614     -0.00000
    114       3.5709     -0.00000
    115       3.6003     -0.00000
    116       3.6281     -0.00000
    117       3.6578     -0.00000
    118       3.6931     -0.00000
    119       3.7174     -0.00000
    120       3.7718     -0.00000

 k-point    11 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -16.4303      2.00000
      2     -16.4287      2.00000
      3     -16.4165      2.00000
      4     -16.4160      2.00000
      5     -15.6448      2.00000
      6     -15.6405      2.00000
      7     -15.6379      2.00000
      8     -15.6283      2.00000
      9     -15.6269      2.00000
     10     -15.6204      2.00000
     11     -15.6149      2.00000
     12     -15.6111      2.00000
     13     -13.5476      2.00000
     14     -13.5394      2.00000
     15     -13.5321      2.00000
     16     -13.5294      2.00000
     17     -13.5265      2.00000
     18     -13.5219      2.00000
     19     -13.5188      2.00000
     20     -13.5130      2.00000
     21     -10.6915      2.00000
     22     -10.6885      2.00000
     23     -10.6843      2.00000
     24     -10.6782      2.00000
     25     -10.6694      2.00000
     26     -10.6617      2.00000
     27     -10.6514      2.00000
     28     -10.6470      2.00000
     29      -8.7477      2.00000
     30      -8.7398      2.00000
     31      -8.6900      2.00000
     32      -8.6754      2.00000
     33      -6.3692      2.00000
     34      -6.3551      2.00000
     35      -6.3511      2.00000
     36      -6.3409      2.00000
     37      -5.7049      2.00000
     38      -5.7026      2.00000
     39      -5.6776      2.00000
     40      -5.6722      2.00000
     41      -5.6043      2.00000
     42      -5.6000      2.00000
     43      -5.5787      2.00000
     44      -5.5784      2.00000
     45      -4.8821      2.00000
     46      -4.8364      2.00000
     47      -4.7616      2.00000
     48      -4.7013      2.00000
     49      -4.1617      2.00000
     50      -4.1401      2.00000
     51      -4.1285      2.00000
     52      -4.1156      2.00000
     53      -4.0866      2.00000
     54      -4.0732      2.00000
     55      -4.0323      2.00000
     56      -4.0055      2.00000
     57      -3.9963      2.00000
     58      -3.9836      2.00000
     59      -3.9614      2.00000
     60      -3.8979      2.00000
     61      -3.8931      2.00000
     62      -3.8613      2.00000
     63      -3.8223      2.00000
     64      -3.8222      2.00000
     65      -3.0262      2.00000
     66      -2.9969      2.00000
     67      -2.9116      2.00000
     68      -2.8980      2.00000
     69      -1.6417      2.00000
     70      -1.5962      2.00000
     71      -1.5618      2.00000
     72      -1.5609      2.00000
     73      -1.5525      2.00000
     74      -1.5236      2.00000
     75      -1.5222      2.00000
     76      -1.4574      2.00000
     77      -1.4449      2.00000
     78      -1.3916      2.00000
     79      -1.3386      2.00000
     80      -1.3305      2.00000
     81      -1.3244      2.00000
     82      -1.2979      2.00001
     83      -1.2836      2.00001
     84      -1.2668      2.00002
     85      -1.2259      2.00006
     86      -1.1616      2.00039
     87      -1.1308      2.00085
     88      -1.1228      2.00104
     89      -1.0893      2.00227
     90      -1.0858      2.00246
     91      -1.0512      2.00511
     92      -1.0392      2.00648
     93      -1.0234      2.00873
     94      -1.0012      2.01295
     95      -0.7684      2.02255
     96      -0.7325      1.93332
     97       2.1866     -0.00000
     98       2.2045     -0.00000
     99       2.2397     -0.00000
    100       2.2595     -0.00000
    101       2.3228     -0.00000
    102       2.3481     -0.00000
    103       2.4735     -0.00000
    104       2.4770     -0.00000
    105       2.6405     -0.00000
    106       2.7089     -0.00000
    107       2.7309     -0.00000
    108       2.7636     -0.00000
    109       3.2819     -0.00000
    110       3.3774     -0.00000
    111       3.4314     -0.00000
    112       3.4740     -0.00000
    113       3.5256     -0.00000
    114       3.5567     -0.00000
    115       3.5834     -0.00000
    116       3.6197     -0.00000
    117       3.6652     -0.00000
    118       3.6804     -0.00000
    119       3.7463     -0.00000
    120       3.8180     -0.00000

 k-point    12 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -16.4295      2.00000
      2     -16.4273      2.00000
      3     -16.4182      2.00000
      4     -16.4166      2.00000
      5     -15.6515      2.00000
      6     -15.6478      2.00000
      7     -15.6338      2.00000
      8     -15.6298      2.00000
      9     -15.6230      2.00000
     10     -15.6132      2.00000
     11     -15.6128      2.00000
     12     -15.6126      2.00000
     13     -13.5512      2.00000
     14     -13.5450      2.00000
     15     -13.5429      2.00000
     16     -13.5399      2.00000
     17     -13.5206      2.00000
     18     -13.5170      2.00000
     19     -13.5141      2.00000
     20     -13.4982      2.00000
     21     -10.6921      2.00000
     22     -10.6819      2.00000
     23     -10.6785      2.00000
     24     -10.6775      2.00000
     25     -10.6724      2.00000
     26     -10.6656      2.00000
     27     -10.6555      2.00000
     28     -10.6488      2.00000
     29      -8.7453      2.00000
     30      -8.7428      2.00000
     31      -8.6884      2.00000
     32      -8.6762      2.00000
     33      -6.3698      2.00000
     34      -6.3550      2.00000
     35      -6.3512      2.00000
     36      -6.3432      2.00000
     37      -5.7041      2.00000
     38      -5.7031      2.00000
     39      -5.6684      2.00000
     40      -5.6675      2.00000
     41      -5.6324      2.00000
     42      -5.6099      2.00000
     43      -5.5840      2.00000
     44      -5.5566      2.00000
     45      -4.8346      2.00000
     46      -4.8086      2.00000
     47      -4.7446      2.00000
     48      -4.7424      2.00000
     49      -4.1732      2.00000
     50      -4.1575      2.00000
     51      -4.1274      2.00000
     52      -4.1208      2.00000
     53      -4.1120      2.00000
     54      -4.0839      2.00000
     55      -4.0828      2.00000
     56      -4.0595      2.00000
     57      -4.0302      2.00000
     58      -4.0237      2.00000
     59      -3.9710      2.00000
     60      -3.8858      2.00000
     61      -3.8118      2.00000
     62      -3.7986      2.00000
     63      -3.7888      2.00000
     64      -3.7667      2.00000
     65      -3.0290      2.00000
     66      -2.9941      2.00000
     67      -2.9120      2.00000
     68      -2.9080      2.00000
     69      -1.6425      2.00000
     70      -1.6320      2.00000
     71      -1.5974      2.00000
     72      -1.5789      2.00000
     73      -1.5514      2.00000
     74      -1.5381      2.00000
     75      -1.5183      2.00000
     76      -1.4923      2.00000
     77      -1.4876      2.00000
     78      -1.4521      2.00000
     79      -1.4012      2.00000
     80      -1.3454      2.00000
     81      -1.3068      2.00000
     82      -1.2414      2.00004
     83      -1.2173      2.00008
     84      -1.1939      2.00016
     85      -1.1496      2.00053
     86      -1.1427      2.00063
     87      -1.1278      2.00092
     88      -1.0970      2.00191
     89      -1.0840      2.00256
     90      -1.0622      2.00408
     91      -1.0612      2.00417
     92      -1.0462      2.00565
     93      -1.0297      2.00778
     94      -1.0197      2.00935
     95      -0.7647      2.01587
     96      -0.7493      1.98223
     97       2.1579     -0.00000
     98       2.2414     -0.00000
     99       2.2719     -0.00000
    100       2.2802     -0.00000
    101       2.3551     -0.00000
    102       2.3681     -0.00000
    103       2.3897     -0.00000
    104       2.4044     -0.00000
    105       2.6612     -0.00000
    106       2.6647     -0.00000
    107       2.7471     -0.00000
    108       2.7595     -0.00000
    109       3.2817     -0.00000
    110       3.3583     -0.00000
    111       3.4613     -0.00000
    112       3.4736     -0.00000
    113       3.5398     -0.00000
    114       3.5546     -0.00000
    115       3.5998     -0.00000
    116       3.6306     -0.00000
    117       3.6761     -0.00000
    118       3.7088     -0.00000
    119       3.7428     -0.00000
    120       3.7794     -0.00000

 k-point    13 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -16.4318      2.00000
      2     -16.4302      2.00000
      3     -16.4154      2.00000
      4     -16.4150      2.00000
      5     -15.6469      2.00000
      6     -15.6437      2.00000
      7     -15.6373      2.00000
      8     -15.6277      2.00000
      9     -15.6250      2.00000
     10     -15.6186      2.00000
     11     -15.6129      2.00000
     12     -15.6105      2.00000
     13     -13.5490      2.00000
     14     -13.5429      2.00000
     15     -13.5359      2.00000
     16     -13.5309      2.00000
     17     -13.5242      2.00000
     18     -13.5203      2.00000
     19     -13.5158      2.00000
     20     -13.5118      2.00000
     21     -10.6945      2.00000
     22     -10.6942      2.00000
     23     -10.6852      2.00000
     24     -10.6718      2.00000
     25     -10.6656      2.00000
     26     -10.6614      2.00000
     27     -10.6563      2.00000
     28     -10.6426      2.00000
     29      -8.7490      2.00000
     30      -8.7369      2.00000
     31      -8.6895      2.00000
     32      -8.6743      2.00000
     33      -6.3741      2.00000
     34      -6.3602      2.00000
     35      -6.3488      2.00000
     36      -6.3384      2.00000
     37      -5.7073      2.00000
     38      -5.7006      2.00000
     39      -5.6803      2.00000
     40      -5.6793      2.00000
     41      -5.6104      2.00000
     42      -5.5947      2.00000
     43      -5.5812      2.00000
     44      -5.5635      2.00000
     45      -4.9031      2.00000
     46      -4.8633      2.00000
     47      -4.7432      2.00000
     48      -4.6738      2.00000
     49      -4.1736      2.00000
     50      -4.1534      2.00000
     51      -4.1466      2.00000
     52      -4.0979      2.00000
     53      -4.0905      2.00000
     54      -4.0570      2.00000
     55      -4.0525      2.00000
     56      -4.0240      2.00000
     57      -4.0222      2.00000
     58      -3.9950      2.00000
     59      -3.9516      2.00000
     60      -3.9082      2.00000
     61      -3.8582      2.00000
     62      -3.8452      2.00000
     63      -3.8007      2.00000
     64      -3.7804      2.00000
     65      -3.0236      2.00000
     66      -2.9937      2.00000
     67      -2.9133      2.00000
     68      -2.8892      2.00000
     69      -1.6354      2.00000
     70      -1.6293      2.00000
     71      -1.5812      2.00000
     72      -1.5555      2.00000
     73      -1.5440      2.00000
     74      -1.5297      2.00000
     75      -1.5177      2.00000
     76      -1.4791      2.00000
     77      -1.4459      2.00000
     78      -1.3821      2.00000
     79      -1.3522      2.00000
     80      -1.3255      2.00000
     81      -1.3148      2.00000
     82      -1.3130      2.00000
     83      -1.2728      2.00001
     84      -1.2659      2.00002
     85      -1.1965      2.00015
     86      -1.1419      2.00065
     87      -1.1347      2.00078
     88      -1.1290      2.00089
     89      -1.1048      2.00160
     90      -1.0763      2.00303
     91      -1.0554      2.00470
     92      -1.0546      2.00477
     93      -1.0239      2.00865
     94      -1.0086      2.01139
     95      -0.7523      1.98950
     96      -0.7474      1.97730
     97       2.1277     -0.00000
     98       2.1384     -0.00000
     99       2.2171     -0.00000
    100       2.2898     -0.00000
    101       2.3462     -0.00000
    102       2.3558     -0.00000
    103       2.4932     -0.00000
    104       2.5146     -0.00000
    105       2.6274     -0.00000
    106       2.7072     -0.00000
    107       2.7484     -0.00000
    108       2.8388     -0.00000
    109       3.2753     -0.00000
    110       3.3973     -0.00000
    111       3.4062     -0.00000
    112       3.4698     -0.00000
    113       3.5168     -0.00000
    114       3.5566     -0.00000
    115       3.5654     -0.00000
    116       3.6268     -0.00000
    117       3.6370     -0.00000
    118       3.6779     -0.00000
    119       3.7298     -0.00000
    120       3.7797     -0.00000

 k-point    14 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -16.4289      2.00000
      2     -16.4265      2.00000
      3     -16.4194      2.00000
      4     -16.4179      2.00000
      5     -15.6486      2.00000
      6     -15.6479      2.00000
      7     -15.6311      2.00000
      8     -15.6289      2.00000
      9     -15.6217      2.00000
     10     -15.6173      2.00000
     11     -15.6168      2.00000
     12     -15.6099      2.00000
     13     -13.5503      2.00000
     14     -13.5481      2.00000
     15     -13.5417      2.00000
     16     -13.5350      2.00000
     17     -13.5212      2.00000
     18     -13.5176      2.00000
     19     -13.5156      2.00000
     20     -13.5014      2.00000
     21     -10.6965      2.00000
     22     -10.6880      2.00000
     23     -10.6800      2.00000
     24     -10.6798      2.00000
     25     -10.6667      2.00000
     26     -10.6585      2.00000
     27     -10.6522      2.00000
     28     -10.6498      2.00000
     29      -8.7489      2.00000
     30      -8.7478      2.00000
     31      -8.6808      2.00000
     32      -8.6724      2.00000
     33      -6.3720      2.00000
     34      -6.3570      2.00000
     35      -6.3515      2.00000
     36      -6.3430      2.00000
     37      -5.7040      2.00000
     38      -5.7022      2.00000
     39      -5.6773      2.00000
     40      -5.6744      2.00000
     41      -5.6226      2.00000
     42      -5.6110      2.00000
     43      -5.5732      2.00000
     44      -5.5590      2.00000
     45      -4.8208      2.00000
     46      -4.8152      2.00000
     47      -4.7929      2.00000
     48      -4.7533      2.00000
     49      -4.1448      2.00000
     50      -4.1344      2.00000
     51      -4.1274      2.00000
     52      -4.1194      2.00000
     53      -4.1027      2.00000
     54      -4.0886      2.00000
     55      -4.0724      2.00000
     56      -4.0544      2.00000
     57      -4.0179      2.00000
     58      -4.0134      2.00000
     59      -3.9353      2.00000
     60      -3.9330      2.00000
     61      -3.8274      2.00000
     62      -3.7963      2.00000
     63      -3.7935      2.00000
     64      -3.7724      2.00000
     65      -3.0248      2.00000
     66      -2.9986      2.00000
     67      -2.9046      2.00000
     68      -2.8958      2.00000
     69      -1.6482      2.00000
     70      -1.6331      2.00000
     71      -1.6090      2.00000
     72      -1.5708      2.00000
     73      -1.5532      2.00000
     74      -1.5316      2.00000
     75      -1.5278      2.00000
     76      -1.4912      2.00000
     77      -1.4553      2.00000
     78      -1.4542      2.00000
     79      -1.3761      2.00000
     80      -1.3720      2.00000
     81      -1.2849      2.00001
     82      -1.2758      2.00001
     83      -1.2380      2.00004
     84      -1.2044      2.00012
     85      -1.1691      2.00032
     86      -1.1431      2.00063
     87      -1.1332      2.00081
     88      -1.0987      2.00184
     89      -1.0712      2.00338
     90      -1.0691      2.00353
     91      -1.0566      2.00458
     92      -1.0406      2.00631
     93      -1.0339      2.00718
     94      -1.0220      2.00897
     95      -0.7632      2.01304
     96      -0.7435      1.96671
     97       2.1068     -0.00000
     98       2.1700     -0.00000
     99       2.2642     -0.00000
    100       2.2757     -0.00000
    101       2.3190     -0.00000
    102       2.4027     -0.00000
    103       2.4190     -0.00000
    104       2.5147     -0.00000
    105       2.6416     -0.00000
    106       2.6851     -0.00000
    107       2.7774     -0.00000
    108       2.7902     -0.00000
    109       3.3081     -0.00000
    110       3.3314     -0.00000
    111       3.4106     -0.00000
    112       3.4977     -0.00000
    113       3.5385     -0.00000
    114       3.5502     -0.00000
    115       3.5855     -0.00000
    116       3.6104     -0.00000
    117       3.6507     -0.00000
    118       3.6739     -0.00000
    119       3.7369     -0.00000
    120       3.7838     -0.00000

 k-point    15 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -16.4341      2.00000
      2     -16.4341      2.00000
      3     -16.4129      2.00000
      4     -16.4129      2.00000
      5     -15.6466      2.00000
      6     -15.6466      2.00000
      7     -15.6307      2.00000
      8     -15.6307      2.00000
      9     -15.6208      2.00000
     10     -15.6208      2.00000
     11     -15.6116      2.00000
     12     -15.6116      2.00000
     13     -13.5449      2.00000
     14     -13.5449      2.00000
     15     -13.5383      2.00000
     16     -13.5383      2.00000
     17     -13.5191      2.00000
     18     -13.5191      2.00000
     19     -13.5147      2.00000
     20     -13.5147      2.00000
     21     -10.6984      2.00000
     22     -10.6984      2.00000
     23     -10.6800      2.00000
     24     -10.6800      2.00000
     25     -10.6586      2.00000
     26     -10.6586      2.00000
     27     -10.6489      2.00000
     28     -10.6489      2.00000
     29      -8.7200      2.00000
     30      -8.7200      2.00000
     31      -8.7027      2.00000
     32      -8.7027      2.00000
     33      -6.3723      2.00000
     34      -6.3723      2.00000
     35      -6.3415      2.00000
     36      -6.3415      2.00000
     37      -5.6720      2.00000
     38      -5.6720      2.00000
     39      -5.6627      2.00000
     40      -5.6627      2.00000
     41      -5.6477      2.00000
     42      -5.6477      2.00000
     43      -5.5791      2.00000
     44      -5.5791      2.00000
     45      -4.9215      2.00000
     46      -4.9215      2.00000
     47      -4.6816      2.00000
     48      -4.6816      2.00000
     49      -4.1859      2.00000
     50      -4.1858      2.00000
     51      -4.1321      2.00000
     52      -4.1321      2.00000
     53      -4.0604      2.00000
     54      -4.0604      2.00000
     55      -4.0294      2.00000
     56      -4.0294      2.00000
     57      -4.0212      2.00000
     58      -4.0212      2.00000
     59      -3.9151      2.00000
     60      -3.9151      2.00000
     61      -3.8479      2.00000
     62      -3.8479      2.00000
     63      -3.7415      2.00000
     64      -3.7415      2.00000
     65      -2.9767      2.00000
     66      -2.9767      2.00000
     67      -2.9430      2.00000
     68      -2.9430      2.00000
     69      -1.6261      2.00000
     70      -1.6261      2.00000
     71      -1.5843      2.00000
     72      -1.5843      2.00000
     73      -1.5427      2.00000
     74      -1.5427      2.00000
     75      -1.5051      2.00000
     76      -1.5051      2.00000
     77      -1.4202      2.00000
     78      -1.4202      2.00000
     79      -1.3722      2.00000
     80      -1.3722      2.00000
     81      -1.3020      2.00001
     82      -1.3020      2.00001
     83      -1.2343      2.00005
     84      -1.2343      2.00005
     85      -1.1583      2.00042
     86      -1.1583      2.00042
     87      -1.1133      2.00131
     88      -1.1132      2.00131
     89      -1.0772      2.00297
     90      -1.0772      2.00297
     91      -1.0584      2.00442
     92      -1.0584      2.00442
     93      -0.9291      2.03683
     94      -0.9291      2.03683
     95      -0.9027      2.04882
     96      -0.9027      2.04882
     97       2.0959     -0.00000
     98       2.0959     -0.00000
     99       2.2604     -0.00000
    100       2.2604     -0.00000
    101       2.3499     -0.00000
    102       2.3499     -0.00000
    103       2.5266     -0.00000
    104       2.5266     -0.00000
    105       2.6822     -0.00000
    106       2.6822     -0.00000
    107       2.8284     -0.00000
    108       2.8284     -0.00000
    109       3.3539     -0.00000
    110       3.3546     -0.00000
    111       3.4267     -0.00000
    112       3.4287     -0.00000
    113       3.5410     -0.00000
    114       3.5473     -0.00000
    115       3.5805     -0.00000
    116       3.5977     -0.00000
    117       3.6457     -0.00000
    118       3.6614     -0.00000
    119       3.7002     -0.00000
    120       3.8017     -0.00000

 k-point    16 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -16.4290      2.00000
      2     -16.4290      2.00000
      3     -16.4182      2.00000
      4     -16.4182      2.00000
      5     -15.6389      2.00000
      6     -15.6389      2.00000
      7     -15.6327      2.00000
      8     -15.6327      2.00000
      9     -15.6237      2.00000
     10     -15.6237      2.00000
     11     -15.6141      2.00000
     12     -15.6141      2.00000
     13     -13.5486      2.00000
     14     -13.5486      2.00000
     15     -13.5330      2.00000
     16     -13.5330      2.00000
     17     -13.5188      2.00000
     18     -13.5188      2.00000
     19     -13.5166      2.00000
     20     -13.5166      2.00000
     21     -10.6948      2.00000
     22     -10.6948      2.00000
     23     -10.6837      2.00000
     24     -10.6837      2.00000
     25     -10.6570      2.00000
     26     -10.6570      2.00000
     27     -10.6500      2.00000
     28     -10.6500      2.00000
     29      -8.7380      2.00000
     30      -8.7380      2.00000
     31      -8.6850      2.00000
     32      -8.6850      2.00000
     33      -6.3667      2.00000
     34      -6.3667      2.00000
     35      -6.3473      2.00000
     36      -6.3473      2.00000
     37      -5.6814      2.00000
     38      -5.6814      2.00000
     39      -5.6585      2.00000
     40      -5.6585      2.00000
     41      -5.6278      2.00000
     42      -5.6278      2.00000
     43      -5.5964      2.00000
     44      -5.5964      2.00000
     45      -4.8445      2.00000
     46      -4.8445      2.00000
     47      -4.7948      2.00000
     48      -4.7948      2.00000
     49      -4.1272      2.00000
     50      -4.1272      2.00000
     51      -4.1024      2.00000
     52      -4.1024      2.00000
     53      -4.0680      2.00000
     54      -4.0680      2.00000
     55      -4.0384      2.00000
     56      -4.0384      2.00000
     57      -4.0019      2.00000
     58      -4.0019      2.00000
     59      -3.8985      2.00000
     60      -3.8985      2.00000
     61      -3.8377      2.00000
     62      -3.8377      2.00000
     63      -3.8223      2.00000
     64      -3.8223      2.00000
     65      -2.9902      2.00000
     66      -2.9902      2.00000
     67      -2.9281      2.00000
     68      -2.9281      2.00000
     69      -1.6281      2.00000
     70      -1.6281      2.00000
     71      -1.6059      2.00000
     72      -1.6059      2.00000
     73      -1.5429      2.00000
     74      -1.5429      2.00000
     75      -1.5103      2.00000
     76      -1.5103      2.00000
     77      -1.3982      2.00000
     78      -1.3982      2.00000
     79      -1.3650      2.00000
     80      -1.3650      2.00000
     81      -1.3004      2.00001
     82      -1.3004      2.00001
     83      -1.2903      2.00001
     84      -1.2903      2.00001
     85      -1.1326      2.00082
     86      -1.1326      2.00082
     87      -1.0988      2.00183
     88      -1.0988      2.00183
     89      -1.0748      2.00313
     90      -1.0748      2.00313
     91      -1.0442      2.00588
     92      -1.0442      2.00588
     93      -0.9333      2.03504
     94      -0.9333      2.03504
     95      -0.8964      2.05172
     96      -0.8964      2.05172
     97       2.1078     -0.00000
     98       2.1078     -0.00000
     99       2.2506     -0.00000
    100       2.2506     -0.00000
    101       2.3708     -0.00000
    102       2.3708     -0.00000
    103       2.5386     -0.00000
    104       2.5386     -0.00000
    105       2.6771     -0.00000
    106       2.6771     -0.00000
    107       2.7809     -0.00000
    108       2.7809     -0.00000
    109       3.3846     -0.00000
    110       3.3847     -0.00000
    111       3.4197     -0.00000
    112       3.4200     -0.00000
    113       3.5006     -0.00000
    114       3.5037     -0.00000
    115       3.5700     -0.00000
    116       3.5740     -0.00000
    117       3.6339     -0.00000
    118       3.6537     -0.00000
    119       3.6922     -0.00000
    120       3.7436     -0.00000

 k-point    17 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -16.4417      2.00000
      2     -16.4222      2.00000
      3     -16.4163      2.00000
      4     -16.4126      2.00000
      5     -15.6512      2.00000
      6     -15.6407      2.00000
      7     -15.6349      2.00000
      8     -15.6333      2.00000
      9     -15.6240      2.00000
     10     -15.6204      2.00000
     11     -15.6095      2.00000
     12     -15.6077      2.00000
     13     -13.5487      2.00000
     14     -13.5427      2.00000
     15     -13.5377      2.00000
     16     -13.5286      2.00000
     17     -13.5276      2.00000
     18     -13.5265      2.00000
     19     -13.5113      2.00000
     20     -13.5088      2.00000
     21     -10.7012      2.00000
     22     -10.6887      2.00000
     23     -10.6872      2.00000
     24     -10.6748      2.00000
     25     -10.6704      2.00000
     26     -10.6570      2.00000
     27     -10.6509      2.00000
     28     -10.6418      2.00000
     29      -8.7252      2.00000
     30      -8.7196      2.00000
     31      -8.7055      2.00000
     32      -8.6980      2.00000
     33      -6.3790      2.00000
     34      -6.3561      2.00000
     35      -6.3452      2.00000
     36      -6.3422      2.00000
     37      -5.7063      2.00000
     38      -5.6836      2.00000
     39      -5.6690      2.00000
     40      -5.6446      2.00000
     41      -5.6440      2.00000
     42      -5.6048      2.00000
     43      -5.5965      2.00000
     44      -5.5767      2.00000
     45      -4.9729      2.00000
     46      -4.7760      2.00000
     47      -4.7165      2.00000
     48      -4.7018      2.00000
     49      -4.1891      2.00000
     50      -4.1607      2.00000
     51      -4.1479      2.00000
     52      -4.1337      2.00000
     53      -4.1173      2.00000
     54      -4.1058      2.00000
     55      -4.0484      2.00000
     56      -4.0337      2.00000
     57      -4.0053      2.00000
     58      -3.9449      2.00000
     59      -3.9236      2.00000
     60      -3.9085      2.00000
     61      -3.8451      2.00000
     62      -3.8217      2.00000
     63      -3.8017      2.00000
     64      -3.7480      2.00000
     65      -2.9744      2.00000
     66      -2.9671      2.00000
     67      -2.9546      2.00000
     68      -2.9396      2.00000
     69      -1.6553      2.00000
     70      -1.6158      2.00000
     71      -1.5840      2.00000
     72      -1.5703      2.00000
     73      -1.5451      2.00000
     74      -1.5280      2.00000
     75      -1.5077      2.00000
     76      -1.4537      2.00000
     77      -1.4320      2.00000
     78      -1.4001      2.00000
     79      -1.3805      2.00000
     80      -1.3425      2.00000
     81      -1.3263      2.00000
     82      -1.3130      2.00000
     83      -1.2926      2.00001
     84      -1.2210      2.00007
     85      -1.1618      2.00039
     86      -1.1409      2.00066
     87      -1.1314      2.00084
     88      -1.1031      2.00166
     89      -1.0826      2.00264
     90      -1.0766      2.00301
     91      -1.0753      2.00310
     92      -1.0421      2.00612
     93      -0.9349      2.03435
     94      -0.9232      2.03942
     95      -0.8996      2.05023
     96      -0.8760      2.06064
     97       2.1225     -0.00000
     98       2.1867     -0.00000
     99       2.2243     -0.00000
    100       2.2917     -0.00000
    101       2.3011     -0.00000
    102       2.3827     -0.00000
    103       2.4281     -0.00000
    104       2.5475     -0.00000
    105       2.6688     -0.00000
    106       2.6916     -0.00000
    107       2.7233     -0.00000
    108       2.8538     -0.00000
    109       3.3445     -0.00000
    110       3.4023     -0.00000
    111       3.4039     -0.00000
    112       3.4683     -0.00000
    113       3.5477     -0.00000
    114       3.5560     -0.00000
    115       3.5797     -0.00000
    116       3.6060     -0.00000
    117       3.6211     -0.00000
    118       3.6477     -0.00000
    119       3.7020     -0.00000
    120       3.7598     -0.00000

 k-point    18 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -16.4342      2.00000
      2     -16.4271      2.00000
      3     -16.4213      2.00000
      4     -16.4105      2.00000
      5     -15.6488      2.00000
      6     -15.6461      2.00000
      7     -15.6345      2.00000
      8     -15.6289      2.00000
      9     -15.6230      2.00000
     10     -15.6168      2.00000
     11     -15.6146      2.00000
     12     -15.6087      2.00000
     13     -13.5513      2.00000
     14     -13.5437      2.00000
     15     -13.5412      2.00000
     16     -13.5382      2.00000
     17     -13.5219      2.00000
     18     -13.5180      2.00000
     19     -13.5171      2.00000
     20     -13.5007      2.00000
     21     -10.6939      2.00000
     22     -10.6885      2.00000
     23     -10.6866      2.00000
     24     -10.6799      2.00000
     25     -10.6687      2.00000
     26     -10.6575      2.00000
     27     -10.6571      2.00000
     28     -10.6396      2.00000
     29      -8.7433      2.00000
     30      -8.7195      2.00000
     31      -8.6951      2.00000
     32      -8.6907      2.00000
     33      -6.3735      2.00000
     34      -6.3553      2.00000
     35      -6.3525      2.00000
     36      -6.3426      2.00000
     37      -5.7032      2.00000
     38      -5.6803      2.00000
     39      -5.6669      2.00000
     40      -5.6534      2.00000
     41      -5.6386      2.00000
     42      -5.6233      2.00000
     43      -5.5842      2.00000
     44      -5.5806      2.00000
     45      -4.8593      2.00000
     46      -4.8565      2.00000
     47      -4.7551      2.00000
     48      -4.7202      2.00000
     49      -4.1489      2.00000
     50      -4.1479      2.00000
     51      -4.1354      2.00000
     52      -4.1190      2.00000
     53      -4.1006      2.00000
     54      -4.0857      2.00000
     55      -4.0679      2.00000
     56      -4.0368      2.00000
     57      -4.0207      2.00000
     58      -4.0124      2.00000
     59      -3.9373      2.00000
     60      -3.9100      2.00000
     61      -3.8135      2.00000
     62      -3.7905      2.00000
     63      -3.7860      2.00000
     64      -3.7808      2.00000
     65      -2.9839      2.00000
     66      -2.9827      2.00000
     67      -2.9503      2.00000
     68      -2.9240      2.00000
     69      -1.6501      2.00000
     70      -1.6442      2.00000
     71      -1.6033      2.00000
     72      -1.5869      2.00000
     73      -1.5440      2.00000
     74      -1.5337      2.00000
     75      -1.5001      2.00000
     76      -1.4828      2.00000
     77      -1.4534      2.00000
     78      -1.4379      2.00000
     79      -1.3932      2.00000
     80      -1.3680      2.00000
     81      -1.3095      2.00000
     82      -1.2990      2.00001
     83      -1.2411      2.00004
     84      -1.1930      2.00016
     85      -1.1317      2.00084
     86      -1.1314      2.00084
     87      -1.1204      2.00110
     88      -1.0906      2.00221
     89      -1.0768      2.00300
     90      -1.0642      2.00392
     91      -1.0522      2.00501
     92      -1.0375      2.00670
     93      -0.9390      2.03264
     94      -0.9341      2.03468
     95      -0.9095      2.04566
     96      -0.8840      2.05727
     97       2.1512     -0.00000
     98       2.1769     -0.00000
     99       2.2743     -0.00000
    100       2.2819     -0.00000
    101       2.2929     -0.00000
    102       2.4048     -0.00000
    103       2.4381     -0.00000
    104       2.5226     -0.00000
    105       2.5891     -0.00000
    106       2.6359     -0.00000
    107       2.7841     -0.00000
    108       2.8156     -0.00000
    109       3.3626     -0.00000
    110       3.4016     -0.00000
    111       3.4429     -0.00000
    112       3.4486     -0.00000
    113       3.5354     -0.00000
    114       3.5536     -0.00000
    115       3.5684     -0.00000
    116       3.6145     -0.00000
    117       3.6387     -0.00000
    118       3.6718     -0.00000
    119       3.7019     -0.00000
    120       3.7264     -0.00000

 k-point    19 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -16.4317      2.00000
      2     -16.4317      2.00000
      3     -16.4144      2.00000
      4     -16.4143      2.00000
      5     -15.6412      2.00000
      6     -15.6412      2.00000
      7     -15.6330      2.00000
      8     -15.6330      2.00000
      9     -15.6230      2.00000
     10     -15.6230      2.00000
     11     -15.6146      2.00000
     12     -15.6146      2.00000
     13     -13.5405      2.00000
     14     -13.5405      2.00000
     15     -13.5337      2.00000
     16     -13.5336      2.00000
     17     -13.5208      2.00000
     18     -13.5208      2.00000
     19     -13.5199      2.00000
     20     -13.5199      2.00000
     21     -10.6921      2.00000
     22     -10.6921      2.00000
     23     -10.6820      2.00000
     24     -10.6820      2.00000
     25     -10.6587      2.00000
     26     -10.6587      2.00000
     27     -10.6532      2.00000
     28     -10.6532      2.00000
     29      -8.7198      2.00000
     30      -8.7198      2.00000
     31      -8.7061      2.00000
     32      -8.7061      2.00000
     33      -6.3636      2.00000
     34      -6.3636      2.00000
     35      -6.3450      2.00000
     36      -6.3450      2.00000
     37      -5.6685      2.00000
     38      -5.6685      2.00000
     39      -5.6552      2.00000
     40      -5.6552      2.00000
     41      -5.6394      2.00000
     42      -5.6394      2.00000
     43      -5.5997      2.00000
     44      -5.5997      2.00000
     45      -4.8882      2.00000
     46      -4.8882      2.00000
     47      -4.7121      2.00000
     48      -4.7121      2.00000
     49      -4.1633      2.00000
     50      -4.1633      2.00000
     51      -4.1106      2.00000
     52      -4.1106      2.00000
     53      -4.0785      2.00000
     54      -4.0785      2.00000
     55      -4.0270      2.00000
     56      -4.0270      2.00000
     57      -3.9701      2.00000
     58      -3.9701      2.00000
     59      -3.9388      2.00000
     60      -3.9388      2.00000
     61      -3.8616      2.00000
     62      -3.8616      2.00000
     63      -3.8097      2.00000
     64      -3.8097      2.00000
     65      -2.9771      2.00000
     66      -2.9771      2.00000
     67      -2.9552      2.00000
     68      -2.9552      2.00000
     69      -1.6118      2.00000
     70      -1.6118      2.00000
     71      -1.5658      2.00000
     72      -1.5658      2.00000
     73      -1.5295      2.00000
     74      -1.5295      2.00000
     75      -1.4945      2.00000
     76      -1.4944      2.00000
     77      -1.4425      2.00000
     78      -1.4425      2.00000
     79      -1.3288      2.00000
     80      -1.3288      2.00000
     81      -1.3005      2.00001
     82      -1.3005      2.00001
     83      -1.2820      2.00001
     84      -1.2820      2.00001
     85      -1.1748      2.00027
     86      -1.1748      2.00027
     87      -1.1103      2.00140
     88      -1.1103      2.00140
     89      -1.0615      2.00414
     90      -1.0615      2.00414
     91      -1.0516      2.00507
     92      -1.0516      2.00507
     93      -0.9523      2.02741
     94      -0.9523      2.02741
     95      -0.8771      2.06018
     96      -0.8771      2.06018
     97       2.2062     -0.00000
     98       2.2062     -0.00000
     99       2.2650     -0.00000
    100       2.2650     -0.00000
    101       2.3369     -0.00000
    102       2.3369     -0.00000
    103       2.4552     -0.00000
    104       2.4552     -0.00000
    105       2.6959     -0.00000
    106       2.6959     -0.00000
    107       2.7326     -0.00000
    108       2.7326     -0.00000
    109       3.4025     -0.00000
    110       3.4039     -0.00000
    111       3.4239     -0.00000
    112       3.4242     -0.00000
    113       3.5369     -0.00000
    114       3.5411     -0.00000
    115       3.5981     -0.00000
    116       3.6172     -0.00000
    117       3.6509     -0.00000
    118       3.6670     -0.00000
    119       3.7196     -0.00000
    120       3.7962     -0.00000

 k-point    20 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -16.4300      2.00000
      2     -16.4300      2.00000
      3     -16.4161      2.00000
      4     -16.4161      2.00000
      5     -15.6447      2.00000
      6     -15.6446      2.00000
      7     -15.6331      2.00000
      8     -15.6331      2.00000
      9     -15.6222      2.00000
     10     -15.6222      2.00000
     11     -15.6117      2.00000
     12     -15.6117      2.00000
     13     -13.5477      2.00000
     14     -13.5477      2.00000
     15     -13.5369      2.00000
     16     -13.5369      2.00000
     17     -13.5241      2.00000
     18     -13.5241      2.00000
     19     -13.5063      2.00000
     20     -13.5063      2.00000
     21     -10.6842      2.00000
     22     -10.6842      2.00000
     23     -10.6816      2.00000
     24     -10.6816      2.00000
     25     -10.6699      2.00000
     26     -10.6699      2.00000
     27     -10.6505      2.00000
     28     -10.6505      2.00000
     29      -8.7206      2.00000
     30      -8.7206      2.00000
     31      -8.7052      2.00000
     32      -8.7052      2.00000
     33      -6.3621      2.00000
     34      -6.3621      2.00000
     35      -6.3475      2.00000
     36      -6.3475      2.00000
     37      -5.6752      2.00000
     38      -5.6752      2.00000
     39      -5.6433      2.00000
     40      -5.6433      2.00000
     41      -5.6364      2.00000
     42      -5.6364      2.00000
     43      -5.6116      2.00000
     44      -5.6116      2.00000
     45      -4.8417      2.00000
     46      -4.8417      2.00000
     47      -4.7505      2.00000
     48      -4.7505      2.00000
     49      -4.1451      2.00000
     50      -4.1451      2.00000
     51      -4.1158      2.00000
     52      -4.1158      2.00000
     53      -4.1002      2.00000
     54      -4.1002      2.00000
     55      -4.0621      2.00000
     56      -4.0621      2.00000
     57      -3.9931      2.00000
     58      -3.9931      2.00000
     59      -3.9227      2.00000
     60      -3.9227      2.00000
     61      -3.8265      2.00000
     62      -3.8265      2.00000
     63      -3.7865      2.00000
     64      -3.7865      2.00000
     65      -2.9791      2.00000
     66      -2.9791      2.00000
     67      -2.9587      2.00000
     68      -2.9587      2.00000
     69      -1.6330      2.00000
     70      -1.6330      2.00000
     71      -1.5789      2.00000
     72      -1.5789      2.00000
     73      -1.5458      2.00000
     74      -1.5458      2.00000
     75      -1.4917      2.00000
     76      -1.4917      2.00000
     77      -1.4734      2.00000
     78      -1.4734      2.00000
     79      -1.3755      2.00000
     80      -1.3755      2.00000
     81      -1.2870      2.00001
     82      -1.2870      2.00001
     83      -1.2178      2.00008
     84      -1.2178      2.00008
     85      -1.1340      2.00079
     86      -1.1340      2.00079
     87      -1.0785      2.00289
     88      -1.0785      2.00289
     89      -1.0674      2.00366
     90      -1.0674      2.00366
     91      -1.0504      2.00520
     92      -1.0504      2.00520
     93      -0.9506      2.02807
     94      -0.9506      2.02807
     95      -0.8982      2.05087
     96      -0.8982      2.05087
     97       2.2063     -0.00000
     98       2.2063     -0.00000
     99       2.3163     -0.00000
    100       2.3163     -0.00000
    101       2.3598     -0.00000
    102       2.3598     -0.00000
    103       2.3778     -0.00000
    104       2.3778     -0.00000
    105       2.6853     -0.00000
    106       2.6853     -0.00000
    107       2.7161     -0.00000
    108       2.7161     -0.00000
    109       3.3828     -0.00000
    110       3.3832     -0.00000
    111       3.4502     -0.00000
    112       3.4517     -0.00000
    113       3.5350     -0.00000
    114       3.5454     -0.00000
    115       3.5791     -0.00000
    116       3.6178     -0.00000
    117       3.6821     -0.00000
    118       3.6970     -0.00000
    119       3.7360     -0.00000
    120       3.8054     -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
 41.261  47.388   0.009  -0.052   0.040   0.012  -0.071   0.055
 47.388  54.427   0.010  -0.060   0.046   0.013  -0.082   0.063
  0.009   0.010   8.535  -0.005  -0.008  11.564  -0.007  -0.011
 -0.052  -0.060  -0.005   8.522  -0.006  -0.007  11.547  -0.008
  0.040   0.046  -0.008  -0.006   8.522  -0.011  -0.008  11.546
  0.012   0.013  11.564  -0.007  -0.011  15.687  -0.009  -0.014
 -0.071  -0.082  -0.007  11.547  -0.008  -0.009  15.665  -0.011
  0.055   0.063  -0.011  -0.008  11.546  -0.014  -0.011  15.664
 total augmentation occupancy for first ion, spin component:           1
 16.966 -12.891   0.558  -4.563   3.079  -0.210   1.939  -1.247
-12.891  11.061  -0.507   4.087  -2.771   0.179  -1.639   1.056
  0.558  -0.507   4.445  -0.385  -0.731  -1.720   0.283   0.514
 -4.563   4.087  -0.385   3.410  -0.406   0.284  -0.976   0.307
  3.079  -2.771  -0.731  -0.406   3.232   0.514   0.306  -0.874
 -0.210   0.179  -1.720   0.284   0.514   0.768  -0.131  -0.255
  1.939  -1.639   0.283  -0.976   0.306  -0.131   0.392  -0.126
 -1.247   1.056   0.514   0.307  -0.874  -0.255  -0.126   0.337


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


    CHARGE:  cpu time    0.0962: real time    0.0962
    FORLOC:  cpu time    0.0022: real time    0.0125
    FORNL :  cpu time    1.3122: real time    1.3546
    STRESS:  cpu time    1.3187: real time    1.3576
    FORCOR:  cpu time    0.0156: real time    0.0186
    FORHAR:  cpu time    0.0057: real time    0.0238
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0003: real time    0.0109

  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  1441.65677   910.45404   623.05123    -0.00000  -411.66107     0.00000
  E(xc)    -670.37882  -672.51736  -674.17154    -0.00000    -1.81674     0.00000
  Local   -4207.36441 -2796.72770 -1969.84290    -0.00000  1120.98801     0.00000
  n-local  2325.59877  2337.05463  2346.21472    -0.00000     9.87434    -0.00001
  augment  -560.20601  -566.72951  -571.70330    -0.00000    -5.53712    -0.00000
  Kinetic  2510.15061  2573.87432  2621.88032    -0.00001    53.86432     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14922     0.06215    -0.12251     0.00000    -0.10303     0.00000
  in kB       0.20736     0.08636    -0.17023     0.00000    -0.14316     0.00000
  external pressure =        0.04 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   0.611E+01 0.142E+01 -.749E+01   -.200E-02 -.140E-03 0.744E-03
   0.101E+03 -.188E+02 0.935E+02   -.107E+03 0.202E+02 -.101E+03   0.611E+01 -.142E+01 0.749E+01   -.200E-02 0.139E-03 -.743E-03
   -.101E+03 -.188E+02 0.935E+02   0.107E+03 0.202E+02 -.101E+03   -.611E+01 -.142E+01 0.749E+01   0.200E-02 0.139E-03 -.743E-03
   -.101E+03 0.188E+02 -.935E+02   0.107E+03 -.202E+02 0.101E+03   -.611E+01 0.142E+01 -.749E+01   0.200E-02 -.140E-03 0.743E-03
   -.386E+02 0.871E+02 -.884E+02   0.411E+02 -.920E+02 0.965E+02   -.246E+01 0.491E+01 -.806E+01   0.806E-03 -.174E-02 0.313E-03
   -.386E+02 -.871E+02 0.884E+02   0.411E+02 0.920E+02 -.965E+02   -.246E+01 -.491E+01 0.806E+01   0.806E-03 0.174E-02 -.313E-03
   0.386E+02 -.871E+02 0.884E+02   -.411E+02 0.920E+02 -.965E+02   0.246E+01 -.491E+01 0.806E+01   -.807E-03 0.174E-02 -.312E-03
   0.386E+02 0.871E+02 -.884E+02   -.411E+02 -.920E+02 0.965E+02   0.246E+01 0.491E+01 -.806E+01   -.807E-03 -.174E-02 0.312E-03
   0.293E+02 0.998E+02 0.579E+02   -.318E+02 -.107E+03 -.642E+02   0.251E+01 0.721E+01 0.623E+01   -.573E-03 -.392E-03 0.111E-02
   0.293E+02 -.998E+02 -.579E+02   -.318E+02 0.107E+03 0.642E+02   0.251E+01 -.721E+01 -.623E+01   -.573E-03 0.392E-03 -.111E-02
   -.293E+02 -.998E+02 -.579E+02   0.318E+02 0.107E+03 0.642E+02   -.251E+01 -.721E+01 -.623E+01   0.574E-03 0.395E-03 -.111E-02
   -.293E+02 0.998E+02 0.579E+02   0.318E+02 -.107E+03 -.642E+02   -.251E+01 0.721E+01 0.623E+01   0.574E-03 -.395E-03 0.111E-02
   -.904E+02 0.582E+02 0.721E+02   0.966E+02 -.618E+02 -.787E+02   -.617E+01 0.367E+01 0.665E+01   0.157E-02 -.902E-03 -.380E-04
   -.904E+02 -.582E+02 -.721E+02   0.966E+02 0.618E+02 0.787E+02   -.617E+01 -.367E+01 -.665E+01   0.156E-02 0.901E-03 0.394E-04
   0.904E+02 -.582E+02 -.721E+02   -.966E+02 0.618E+02 0.787E+02   0.617E+01 -.367E+01 -.665E+01   -.157E-02 0.902E-03 0.390E-04
   0.904E+02 0.582E+02 0.721E+02   -.966E+02 -.618E+02 -.787E+02   0.617E+01 0.367E+01 0.665E+01   -.157E-02 -.904E-03 -.383E-04
   0.740E+02 -.517E+02 -.740E+02   -.802E+02 0.562E+02 0.801E+02   0.611E+01 -.456E+01 -.607E+01   -.626E-03 0.472E-04 0.689E-03
   0.740E+02 0.517E+02 0.740E+02   -.802E+02 -.562E+02 -.801E+02   0.611E+01 0.456E+01 0.607E+01   -.627E-03 -.459E-04 -.690E-03
   -.740E+02 0.517E+02 0.740E+02   0.802E+02 -.562E+02 -.801E+02   -.611E+01 0.456E+01 0.607E+01   0.627E-03 -.468E-04 -.692E-03
   -.740E+02 -.517E+02 -.740E+02   0.802E+02 0.562E+02 0.801E+02   -.611E+01 -.456E+01 -.607E+01   0.627E-03 0.479E-04 0.691E-03
   -.441E+02 -.130E+02 -.127E+03   0.466E+02 0.157E+02 0.136E+03   -.251E+01 -.276E+01 -.910E+01   0.134E-02 -.182E-02 0.858E-03
   -.441E+02 0.130E+02 0.126E+03   0.466E+02 -.157E+02 -.136E+03   -.251E+01 0.276E+01 0.910E+01   0.134E-02 0.182E-02 -.858E-03
   0.441E+02 0.130E+02 0.127E+03   -.466E+02 -.157E+02 -.136E+03   0.251E+01 0.276E+01 0.910E+01   -.134E-02 0.182E-02 -.862E-03
   0.441E+02 -.130E+02 -.127E+03   -.466E+02 0.157E+02 0.136E+03   0.251E+01 -.276E+01 -.910E+01   -.134E-02 -.182E-02 0.862E-03
   0.261E+02 0.122E+03 -.279E+02   -.286E+02 -.132E+03 0.289E+02   0.251E+01 0.941E+01 -.109E+01   -.135E-03 -.169E-02 0.109E-02
   0.261E+02 -.122E+03 0.279E+02   -.286E+02 0.132E+03 -.289E+02   0.251E+01 -.941E+01 0.109E+01   -.135E-03 0.169E-02 -.109E-02
   -.261E+02 -.122E+03 0.279E+02   0.286E+02 0.132E+03 -.289E+02   -.251E+01 -.941E+01 0.109E+01   0.135E-03 0.169E-02 -.109E-02
   -.261E+02 0.122E+03 -.279E+02   0.286E+02 -.132E+03 0.289E+02   -.251E+01 0.941E+01 -.109E+01   0.135E-03 -.169E-02 0.109E-02
   -.952E+02 0.839E+02 0.946E+01   0.101E+03 -.914E+02 -.113E+02   -.613E+01 0.743E+01 0.181E+01   0.232E-02 -.269E-03 0.666E-03
   -.952E+02 -.839E+02 -.946E+01   0.101E+03 0.914E+02 0.113E+02   -.613E+01 -.743E+01 -.181E+01   0.232E-02 0.270E-03 -.666E-03
   0.952E+02 -.839E+02 -.946E+01   -.101E+03 0.914E+02 0.113E+02   0.613E+01 -.743E+01 -.181E+01   -.232E-02 0.271E-03 -.667E-03
   0.952E+02 0.839E+02 0.946E+01   -.101E+03 -.914E+02 -.113E+02   0.613E+01 0.743E+01 0.181E+01   -.232E-02 -.270E-03 0.667E-03
 -----------------------------------------------------------------------------------------------
   0.587E-03 -.895E-03 -.147E-02   0.284E-13 0.995E-13 -.107E-12   -.888E-15 -.888E-15 0.178E-14   -.184E-05 0.124E-05 0.323E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76913      5.28184      2.90405        -0.000420     -0.000317     -0.011427
      4.76913      6.93354      1.66544        -0.000420      0.000317      0.011427
      8.87293      9.90087      6.23494         0.000420      0.000317      0.011427
      8.87293      8.24917      7.47355         0.000420     -0.000317     -0.011427
      7.87506      4.01644      3.11184         0.001106     -0.000211     -0.009644
      7.87506      8.19894      1.45766         0.001106      0.000211      0.009644
      5.76700     11.16627      6.02715        -0.001106      0.000211      0.009644
      5.76700      6.98377      7.68133        -0.001106     -0.000211     -0.009644
      6.05938      3.86200      2.14665        -0.003735     -0.001476      0.012897
      6.05938      8.35338      2.42285        -0.003735      0.001476     -0.012897
      7.58268     11.32071      6.99234         0.003735      0.001476     -0.012897
      7.58268      6.82933      6.71614         0.003735     -0.001476      0.012897
      9.17092      5.13112      1.95504         0.000241      0.000977      0.012185
      9.17092      7.08426      2.61445         0.000241     -0.000977     -0.012185
      4.47114     10.05159      7.18395        -0.000241     -0.000977     -0.012185
      4.47114      8.09845      6.52453        -0.000241      0.000977      0.012185
     10.88862     13.60411      7.88133        -0.001692     -0.003795     -0.003432
     10.88862      4.54593      5.82716        -0.001692      0.003795      0.003432
      2.75345      1.57860      1.25766         0.001692      0.003795      0.003432
      2.75345     10.63678      3.31183         0.001692     -0.003795     -0.003432
      0.35357     12.90065      8.95880         0.001148     -0.007411     -0.001244
      0.35357      5.24939      4.74968         0.001148      0.007411      0.001244
     13.28849      2.28206      0.18018        -0.001148      0.007411      0.001244
     13.28849      9.93332      4.38931        -0.001148     -0.007411     -0.001244
     12.17783     12.08662      8.42086        -0.000999      0.000128     -0.000533
     12.17783      6.06342      5.28763        -0.000999     -0.000128      0.000533
      1.46423      3.09609      0.71813         0.000999     -0.000128      0.000533
      1.46423      9.11929      3.85136         0.000999      0.000128     -0.000533
      1.64259     12.79508      7.35204        -0.003772      0.002293      0.000800
      1.64259      5.35496      6.35644        -0.003772     -0.002293     -0.000800
     11.99948      2.38763      1.78695         0.003772     -0.002293     -0.000800
     11.99948      9.82775      2.78255         0.003772      0.002293      0.000800
 -----------------------------------------------------------------------------------
    total drift:                                0.000585     -0.000893     -0.001462


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -132.02951881 eV

  energy  without entropy=     -132.07037925  energy(sigma->0) =     -132.04313896
 


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


    POTLOK:  cpu time    0.0150: real time    0.0340


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   41.0720: real time   41.9351
    4ORBIT:  cpu time    0.0000: real time    0.0000

 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):       47.775
                            User time (sec):       46.278
                          System time (sec):        1.497
                         Elapsed time (sec):       48.879
  
                   Maximum memory used (kb):       97264.
                   Average memory used (kb):           0.
  
                          Minor page faults:        32584
                          Major page faults:           17
                 Voluntary context switches:         4043
