 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2025.05.25  15:03:52
 running on   32 total cores
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    4 groups


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


 INCAR:
 [PAW dataset detail echo omitted; TITEL/ZVAL in potcar-metadata.json]

 Dimension of arrays:
   k-points           NKPTS =     37   k-points in BZ     NKDIM =     37   number of bands    NBANDS=     32
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 264600
   max r-space proj   IRMAX =   8258   max aug-charges    IRDMAX=  29336
   dimension x,y,z NGX =    30 NGY =   30 NGZ =  294
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=  588
   support grid    NGXF=    60 NGYF=   60 NGZF=  588
   ions per type =               1   2   1   2
   NGX,Y,Z   is equivalent  to a cutoff of  12.63, 12.63, 12.40 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.25, 25.25, 24.81 a.u.

 SYSTEM =  SnS2                                    
 POSCAR =  11                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.   7.34  7.34 73.26*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  4; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025  -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.357E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 118.71 78.96 14.00 87.62
  Ionic Valenz
   ZVAL   =  14.00  6.00  5.00 10.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =      51.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.10;   BMIX     =  0.00
     AMIX_MAG =   0.40;   BMIX_MAG =  0.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX=  80

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.78E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      88.74       598.85
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.749045  1.415490  7.633803  0.561069
  Thomas-Fermi vector in A             =   1.845474
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.1000 and BMIX =      0.0001
 Hartree-type preconditioning will be used
 using additional bands            6
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      520.00
  volume of cell :      532.44
      direct lattice vectors                 reciprocal lattice vectors
     3.950115621  0.000000000  0.000000000     0.253157147  0.146160347 -0.000000000
    -1.975057810  3.420900474  0.000000000    -0.000000000  0.292320694 -0.000000000
    -0.000000000  0.000000000 39.402187794     0.000000000  0.000000000  0.025379301

  length of vectors
     3.950115621  3.950115619 39.402187794     0.292320694  0.292320694  0.025379301


 
 k-points in units of 2pi/SCALE and weight: K-Spacing Value to Generate K-Mesh: 0.02
   0.00000000  0.00000000  0.00000000       0.003
   0.01406429  0.00812002 -0.00000000       0.019
   0.02812857  0.01624004 -0.00000000       0.019
   0.04219286  0.02436006 -0.00000000       0.019
   0.05625714  0.03248008 -0.00000000       0.019
   0.07032143  0.04060010 -0.00000000       0.019
   0.08438572  0.04872012 -0.00000000       0.019
   0.09845000  0.05684013 -0.00000000       0.019
   0.11251429  0.06496015 -0.00000000       0.019
   0.12657857  0.07308017 -0.00000000       0.009
   0.01406429  0.02436006 -0.00000000       0.019
   0.02812857  0.03248008 -0.00000000       0.037
   0.04219286  0.04060010 -0.00000000       0.037
   0.05625714  0.04872012 -0.00000000       0.037
   0.07032143  0.05684013 -0.00000000       0.037
   0.08438572  0.06496015 -0.00000000       0.037
   0.09845000  0.07308017 -0.00000000       0.037
   0.11251429  0.08120019 -0.00000000       0.037
   0.02812857  0.04872012 -0.00000000       0.019
   0.04219286  0.05684013 -0.00000000       0.037
   0.05625714  0.06496015 -0.00000000       0.037
   0.07032143  0.07308017 -0.00000000       0.037
   0.08438572  0.08120019 -0.00000000       0.037
   0.09845000  0.08932021 -0.00000000       0.037
   0.11251429  0.09744023 -0.00000000       0.019
   0.04219286  0.07308017 -0.00000000       0.019
   0.05625714  0.08120019 -0.00000000       0.037
   0.07032143  0.08932021 -0.00000000       0.037
   0.08438572  0.09744023 -0.00000000       0.037
   0.09845000  0.10556025 -0.00000000       0.037
   0.05625714  0.09744023 -0.00000000       0.019
   0.07032143  0.10556025 -0.00000000       0.037
   0.08438572  0.11368027 -0.00000000       0.037
   0.09845000  0.12180029 -0.00000000       0.019
   0.07032143  0.12180029 -0.00000000       0.019
   0.08438572  0.12992031 -0.00000000       0.037
   0.08438572  0.14616035 -0.00000000       0.006
 
 k-points in reciprocal lattice and weights: K-Spacing Value to Generate K-Mesh: 0.02
   0.00000000  0.00000000  0.00000000       0.003
   0.05555556 -0.00000000 -0.00000000       0.019
   0.11111111 -0.00000000 -0.00000000       0.019
   0.16666667  0.00000000 -0.00000000       0.019
   0.22222222  0.00000000 -0.00000000       0.019
   0.27777778  0.00000000 -0.00000000       0.019
   0.33333333  0.00000000 -0.00000000       0.019
   0.38888889 -0.00000000 -0.00000000       0.019
   0.44444444  0.00000000 -0.00000000       0.019
   0.50000000  0.00000000 -0.00000000       0.009
   0.05555556  0.05555556 -0.00000000       0.019
   0.11111111  0.05555556 -0.00000000       0.037
   0.16666667  0.05555556 -0.00000000       0.037
   0.22222222  0.05555556 -0.00000000       0.037
   0.27777778  0.05555556  0.00000000       0.037
   0.33333333  0.05555556 -0.00000000       0.037
   0.38888889  0.05555556 -0.00000000       0.037
   0.44444444  0.05555556  0.00000000       0.037
   0.11111111  0.11111111 -0.00000000       0.019
   0.16666667  0.11111111 -0.00000000       0.037
   0.22222222  0.11111111 -0.00000000       0.037
   0.27777778  0.11111111  0.00000000       0.037
   0.33333333  0.11111111  0.00000000       0.037
   0.38888889  0.11111111  0.00000000       0.037
   0.44444444  0.11111111 -0.00000000       0.019
   0.16666667  0.16666667 -0.00000000       0.019
   0.22222222  0.16666667  0.00000000       0.037
   0.27777778  0.16666667 -0.00000000       0.037
   0.33333333  0.16666667 -0.00000000       0.037
   0.38888889  0.16666667 -0.00000000       0.037
   0.22222222  0.22222222 -0.00000000       0.019
   0.27777778  0.22222222  0.00000000       0.037
   0.33333333  0.22222222  0.00000000       0.037
   0.38888889  0.22222222 -0.00000000       0.019
   0.27777778  0.27777778 -0.00000000       0.019
   0.33333333  0.27777778  0.00000000       0.037
   0.33333333  0.33333333 -0.00000000       0.006
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.59402120
   0.66666667  0.33333333  0.63257356
   0.33333333  0.66666667  0.54818992
   0.66666667  0.33333333  0.45397341
   0.00000000  0.00000000  0.49342546
   0.33333333  0.66666667  0.42480646
 
 position of ions in cartesian coordinates  (Angst):
  -0.00000000  0.00000000 23.40573491
   1.97505781  1.14030016 24.92478209
  -0.00000000  2.28060032 21.59988207
   1.97505781  1.14030016 17.88754548
  -0.00000000  0.00000000 19.44204253
  -0.00000000  2.28060032 16.73830396
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14445
 k-point  2 :   0.0556-0.0000-0.0000  plane waves:   14451
 k-point  3 :   0.1111-0.0000-0.0000  plane waves:   14429
 k-point  4 :   0.1667 0.0000-0.0000  plane waves:   14365
 k-point  5 :   0.2222 0.0000-0.0000  plane waves:   14361
 k-point  6 :   0.2778 0.0000-0.0000  plane waves:   14349
 k-point  7 :   0.3333 0.0000-0.0000  plane waves:   14303
 k-point  8 :   0.3889-0.0000-0.0000  plane waves:   14324
 k-point  9 :   0.4444 0.0000-0.0000  plane waves:   14310
 k-point 10 :   0.5000 0.0000-0.0000  plane waves:   14296
 k-point 11 :   0.0556 0.0556-0.0000  plane waves:   14431
 k-point 12 :   0.1111 0.0556-0.0000  plane waves:   14368
 k-point 13 :   0.1667 0.0556-0.0000  plane waves:   14351
 k-point 14 :   0.2222 0.0556-0.0000  plane waves:   14363
 k-point 15 :   0.2778 0.0556 0.0000  plane waves:   14323
 k-point 16 :   0.3333 0.0556-0.0000  plane waves:   14299
 k-point 17 :   0.3889 0.0556-0.0000  plane waves:   14317
 k-point 18 :   0.4444 0.0556 0.0000  plane waves:   14332
 k-point 19 :   0.1111 0.1111-0.0000  plane waves:   14349
 k-point 20 :   0.1667 0.1111-0.0000  plane waves:   14358
 k-point 21 :   0.2222 0.1111-0.0000  plane waves:   14341
 k-point 22 :   0.2778 0.1111 0.0000  plane waves:   14340
 k-point 23 :   0.3333 0.1111 0.0000  plane waves:   14328
 k-point 24 :   0.3889 0.1111 0.0000  plane waves:   14315
 k-point 25 :   0.4444 0.1111-0.0000  plane waves:   14330
 k-point 26 :   0.1667 0.1667-0.0000  plane waves:   14381
 k-point 27 :   0.2222 0.1667 0.0000  plane waves:   14356
 k-point 28 :   0.2778 0.1667-0.0000  plane waves:   14351
 k-point 29 :   0.3333 0.1667-0.0000  plane waves:   14324
 k-point 30 :   0.3889 0.1667-0.0000  plane waves:   14320
 k-point 31 :   0.2222 0.2222-0.0000  plane waves:   14333
 k-point 32 :   0.2778 0.2222 0.0000  plane waves:   14311
 k-point 33 :   0.3333 0.2222 0.0000  plane waves:   14303
 k-point 34 :   0.3889 0.2222-0.0000  plane waves:   14306
 k-point 35 :   0.2778 0.2778-0.0000  plane waves:   14277
 k-point 36 :   0.3333 0.2778 0.0000  plane waves:   14299
 k-point 37 :   0.3333 0.3333-0.0000  plane waves:   14310

 maximum and minimum number of plane-waves per node :      1820     1762

 maximum number of plane-waves:     14451
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=   73
   IXMIN=   -7   IYMIN=   -7   IZMIN=  -73


 real space projection operators:
  total allocation   :       4097.77 KBytes
  max/ min on nodes  :        556.45        397.06


 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    50056. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1505. kBytes
   fftplans  :       3373. kBytes
   grid      :       6506. kBytes
   one-center:         15. kBytes
   wavefun   :       8657. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ =147
  (NGX  = 60   NGY  = 60   NGZ  =588)
  gives a total of  33075 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      51.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1077
 Maximum index for augmentation-charges         1015 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.219
 Maximum number of real-space cells 6x 6x 1
 Maximum number of reciprocal cells 2x 2x11

    FEWALD:  cpu time    0.0027: real time    0.0034


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


    POTLOK:  cpu time    0.0852: real time    0.0864
    SETDIJ:  cpu time    0.2042: real time    0.2048
     EDDAV:  cpu time    4.6460: real time    4.6596
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    4.9367: real time    4.9523

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4489966E+03  (-0.2097727E+04)
 number of electron      51.0000000 magnetization 
 augmentation part       51.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32232.12311175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.31326836
  PAW double counting   =      3456.76363457    -3439.67519440
  entropy T*S    EENTRO =        -0.00312683
  eigenvalues    EBANDS =      -399.47640318
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       448.99663867 eV

  energy without entropy =      448.99976551  energy(sigma->0) =      448.99820209


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




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


     EDDAV:  cpu time    5.5619: real time    5.5789
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.5628: real time    5.5798

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.4162462E+03  (-0.4061241E+03)
 number of electron      51.0000000 magnetization 
 augmentation part       51.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32232.12311175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.31326836
  PAW double counting   =      3456.76363457    -3439.67519440
  entropy T*S    EENTRO =        -0.00276608
  eigenvalues    EBANDS =      -815.72292961
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        32.75047299 eV

  energy without entropy =       32.75323907  energy(sigma->0) =       32.75185603


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




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


     EDDAV:  cpu time    6.5555: real time    6.5772
       DOS:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    6.5566: real time    6.5783

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.6266053E+02  (-0.6224056E+02)
 number of electron      51.0000000 magnetization 
 augmentation part       51.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32232.12311175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.31326836
  PAW double counting   =      3456.76363457    -3439.67519440
  entropy T*S    EENTRO =        -0.00358647
  eigenvalues    EBANDS =      -878.38264027
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -29.91005806 eV

  energy without entropy =      -29.90647159  energy(sigma->0) =      -29.90826483


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




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


     EDDAV:  cpu time    5.5328: real time    5.5511
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    5.5343: real time    5.5527

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.2112229E+01  (-0.2097615E+01)
 number of electron      51.0000000 magnetization 
 augmentation part       51.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32232.12311175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.31326836
  PAW double counting   =      3456.76363457    -3439.67519440
  entropy T*S    EENTRO =        -0.00452207
  eigenvalues    EBANDS =      -880.49393387
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.02228725 eV

  energy without entropy =      -32.01776518  energy(sigma->0) =      -32.02002622


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




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


     EDDAV:  cpu time    7.6466: real time    7.6694
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.2876: real time    0.2884
    MIXING:  cpu time    0.0039: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    7.9399: real time    7.9636

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.1978123E+00  (-0.1977301E+00)
 number of electron      51.0000005 magnetization 
 augmentation part        6.6487694 magnetization 

 Broyden mixing:
  rms(total) = 0.25137E+01    rms(broyden)= 0.25136E+01
  rms(prec ) = 0.25434E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32232.12311175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.31326836
  PAW double counting   =      3456.76363457    -3439.67519440
  entropy T*S    EENTRO =        -0.00447879
  eigenvalues    EBANDS =      -880.69178940
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.22009950 eV

  energy without entropy =      -32.21562071  energy(sigma->0) =      -32.21786011


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




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


    POTLOK:  cpu time    0.0890: real time    0.0903
    SETDIJ:  cpu time    0.2407: real time    0.2413
     EDDAV:  cpu time    5.8664: real time    5.8839
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.2858: real time    0.2866
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    6.4882: real time    6.5085

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.3798343E+01  (-0.5761957E+00)
 number of electron      51.0000005 magnetization 
 augmentation part        6.5344546 magnetization 

 Broyden mixing:
  rms(total) = 0.23742E+01    rms(broyden)= 0.23742E+01
  rms(prec ) = 0.23887E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7472
  1.7472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32275.42472601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       145.77285414
  PAW double counting   =      3626.76821941    -3610.57887107
  entropy T*S    EENTRO =        -0.00353113
  eigenvalues    EBANDS =      -833.15327341
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -28.42175618 eV

  energy without entropy =      -28.41822505  energy(sigma->0) =      -28.41999061


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




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


    POTLOK:  cpu time    0.0873: real time    0.0875
    SETDIJ:  cpu time    0.2337: real time    0.2343
     EDDAV:  cpu time    5.3876: real time    5.4023
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2876: real time    0.2884
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    6.0023: real time    6.0186

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1588517E+01  (-0.9025705E+00)
 number of electron      51.0000005 magnetization 
 augmentation part        6.5202106 magnetization 

 Broyden mixing:
  rms(total) = 0.25504E+01    rms(broyden)= 0.25503E+01
  rms(prec ) = 0.25668E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2999
  1.9884  0.6114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32319.23518341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.34072168
  PAW double counting   =      3909.57460596    -3895.05707045
  entropy T*S    EENTRO =        -0.00162003
  eigenvalues    EBANDS =      -786.65226476
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.83323909 eV

  energy without entropy =      -26.83161907  energy(sigma->0) =      -26.83242908


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




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


    POTLOK:  cpu time    0.0845: real time    0.0858
    SETDIJ:  cpu time    0.2232: real time    0.2238
     EDDAV:  cpu time    6.1883: real time    6.2063
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2882: real time    0.2890
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    6.7900: real time    6.8107

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.1151115E+01  (-0.2436369E+00)
 number of electron      51.0000005 magnetization 
 augmentation part        6.4989042 magnetization 

 Broyden mixing:
  rms(total) = 0.27922E+01    rms(broyden)= 0.27922E+01
  rms(prec ) = 0.28303E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7453
  2.3960  2.3960  0.4439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32326.09016690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.35995088
  PAW double counting   =      3877.89967706    -3863.32791437
  entropy T*S    EENTRO =        -0.00390311
  eigenvalues    EBANDS =      -781.01956965
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.98435419 eV

  energy without entropy =      -27.98045108  energy(sigma->0) =      -27.98240263


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




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


    POTLOK:  cpu time    0.0861: real time    0.0865
    SETDIJ:  cpu time    0.2242: real time    0.2246
     EDDAV:  cpu time    5.8876: real time    5.9038
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.2781: real time    0.2788
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    6.4818: real time    6.4995

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.1531327E+01  (-0.9972785E+00)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2759018 magnetization 

 Broyden mixing:
  rms(total) = 0.15891E+01    rms(broyden)= 0.15891E+01
  rms(prec ) = 0.15936E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3686
  5.7991  2.3872  0.8729  0.4151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32301.06663113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.48385154
  PAW double counting   =      4539.35648154    -4527.20284958
  entropy T*S    EENTRO =        -0.00363009
  eigenvalues    EBANDS =      -802.21782164
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.45302746 eV

  energy without entropy =      -26.44939737  energy(sigma->0) =      -26.45121242


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




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


    POTLOK:  cpu time    0.0940: real time    0.0943
    SETDIJ:  cpu time    0.2367: real time    0.2372
     EDDAV:  cpu time    5.5733: real time    5.5890
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.2817: real time    0.2823
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    6.1926: real time    6.2098

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.3103226E+00  (-0.2488585E+00)
 number of electron      51.0000005 magnetization 
 augmentation part        6.3982444 magnetization 

 Broyden mixing:
  rms(total) = 0.10083E+01    rms(broyden)= 0.10083E+01
  rms(prec ) = 0.10509E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7306
  9.0539  2.2550  1.1771  0.7163  0.4506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32335.97838327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.55227353
  PAW double counting   =      5261.31268034    -5251.70490895
  entropy T*S    EENTRO =        -0.00147535
  eigenvalues    EBANDS =      -765.14110829
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.76335010 eV

  energy without entropy =      -26.76187475  energy(sigma->0) =      -26.76261243


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




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


    POTLOK:  cpu time    0.0964: real time    0.0966
    SETDIJ:  cpu time    0.2412: real time    0.2418
     EDDAV:  cpu time    5.9316: real time    5.9495
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.3079: real time    0.3088
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    6.5819: real time    6.6015

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.4421542E+00  (-0.5452752E+00)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2427465 magnetization 

 Broyden mixing:
  rms(total) = 0.32394E+00    rms(broyden)= 0.32393E+00
  rms(prec ) = 0.34133E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4716
  9.1000  2.3772  1.1770  1.1770  0.4733  0.5248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32330.75937886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.57149068
  PAW double counting   =      5885.81995625    -5878.11326437
  entropy T*S    EENTRO =        -0.00288745
  eigenvalues    EBANDS =      -768.03468410
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.32119594 eV

  energy without entropy =      -26.31830850  energy(sigma->0) =      -26.31975222


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




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


    POTLOK:  cpu time    0.0852: real time    0.0881
    SETDIJ:  cpu time    0.2227: real time    0.2232
     EDDAV:  cpu time    5.6966: real time    5.7128
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.2991: real time    0.2999
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    6.3105: real time    6.3310

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.9734824E-01  (-0.2876196E-01)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2643384 magnetization 

 Broyden mixing:
  rms(total) = 0.25937E+00    rms(broyden)= 0.25937E+00
  rms(prec ) = 0.27019E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2709
  9.0843  2.0453  1.8797  1.0460  0.4570  0.6922  0.6922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32331.36014411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.54636083
  PAW double counting   =      5901.59219689    -5893.99703198
  entropy T*S    EENTRO =        -0.00321571
  eigenvalues    EBANDS =      -767.19958551
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.22384770 eV

  energy without entropy =      -26.22063199  energy(sigma->0) =      -26.22223985


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




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


    POTLOK:  cpu time    0.0847: real time    0.0853
    SETDIJ:  cpu time    0.2179: real time    0.2184
     EDDAV:  cpu time    6.0997: real time    6.1167
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.2685: real time    0.2693
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    6.6784: real time    6.6973

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.5428851E-01  (-0.5858407E-02)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2781035 magnetization 

 Broyden mixing:
  rms(total) = 0.19913E+00    rms(broyden)= 0.19913E+00
  rms(prec ) = 0.20114E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4252
  8.1518  4.1894  2.8761  1.1241  1.1241  0.4594  0.8710  0.6053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32335.29314064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.58432931
  PAW double counting   =      5888.70689471    -5881.15413090
  entropy T*S    EENTRO =        -0.00350721
  eigenvalues    EBANDS =      -763.20757636
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.16955920 eV

  energy without entropy =      -26.16605199  energy(sigma->0) =      -26.16780559


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




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


    POTLOK:  cpu time    0.0775: real time    0.0777
    SETDIJ:  cpu time    0.2213: real time    0.2217
     EDDAV:  cpu time    6.4021: real time    6.4194
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.2712: real time    0.2718
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    6.9769: real time    6.9955

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.1703381E-01  (-0.8424934E-02)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2547019 magnetization 

 Broyden mixing:
  rms(total) = 0.13210E+00    rms(broyden)= 0.13210E+00
  rms(prec ) = 0.13992E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4306
  8.1523  5.7435  2.5860  1.6808  0.9845  0.9845  0.4581  0.6428  0.6428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32331.29225717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.63946456
  PAW double counting   =      5786.82805321    -5779.05442987
  entropy T*S    EENTRO =        -0.00313423
  eigenvalues    EBANDS =      -767.46779378
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.15252539 eV

  energy without entropy =      -26.14939116  energy(sigma->0) =      -26.15095827


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




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


    POTLOK:  cpu time    0.0809: real time    0.0811
    SETDIJ:  cpu time    0.2162: real time    0.2167
     EDDAV:  cpu time    6.4439: real time    6.4608
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.2752: real time    0.2759
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    7.0230: real time    7.0413

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) : 0.7758565E-02  (-0.3307969E-02)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2723004 magnetization 

 Broyden mixing:
  rms(total) = 0.84309E-01    rms(broyden)= 0.84307E-01
  rms(prec ) = 0.91001E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3574
  8.6533  5.0060  3.2361  1.9073  0.4587  1.0204  1.0204  0.6233  0.8244  0.8244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32330.24725414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.64846642
  PAW double counting   =      5809.17346729    -5801.42563156
  entropy T*S    EENTRO =        -0.00367192
  eigenvalues    EBANDS =      -768.48771481
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.14476682 eV

  energy without entropy =      -26.14109490  energy(sigma->0) =      -26.14293086


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




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


    POTLOK:  cpu time    0.0843: real time    0.0845
    SETDIJ:  cpu time    0.2206: real time    0.2211
     EDDAV:  cpu time    5.8673: real time    5.8825
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.2822: real time    0.2831
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    6.4617: real time    6.4784

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.1715458E-02  (-0.7175654E-03)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2747569 magnetization 

 Broyden mixing:
  rms(total) = 0.76711E-01    rms(broyden)= 0.76711E-01
  rms(prec ) = 0.81408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6289
  8.3794  8.3794  3.5816  2.4239  1.3809  1.0581  1.0581  0.4586  0.6502  0.7742
  0.7742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32332.06097786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.67632242
  PAW double counting   =      5827.52967352    -5819.77895686
  entropy T*S    EENTRO =        -0.00370554
  eigenvalues    EBANDS =      -766.70297895
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.14305136 eV

  energy without entropy =      -26.13934583  energy(sigma->0) =      -26.14119860


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




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


    POTLOK:  cpu time    0.0907: real time    0.0909
    SETDIJ:  cpu time    0.2339: real time    0.2344
     EDDAV:  cpu time    6.8098: real time    6.8277
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.2881: real time    0.2888
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    7.4279: real time    7.4471

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.4478655E-02  (-0.8880736E-03)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2910392 magnetization 

 Broyden mixing:
  rms(total) = 0.26599E-01    rms(broyden)= 0.26598E-01
  rms(prec ) = 0.27236E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7300
 10.2337  8.4752  4.0404  2.5967  1.6064  0.4586  1.0572  1.0572  1.0745  0.6424
  0.7588  0.7588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.39487953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.70313387
  PAW double counting   =      5811.19553589    -5803.28733381
  entropy T*S    EENTRO =        -0.00333634
  eigenvalues    EBANDS =      -765.54926469
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13857271 eV

  energy without entropy =      -26.13523637  energy(sigma->0) =      -26.13690454


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




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


    POTLOK:  cpu time    0.0836: real time    0.0850
    SETDIJ:  cpu time    0.2217: real time    0.2223
     EDDAV:  cpu time    5.7806: real time    5.7956
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.2708: real time    0.2716
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    6.3652: real time    6.3830

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.3329347E-03  (-0.3962946E-03)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2967535 magnetization 

 Broyden mixing:
  rms(total) = 0.27026E-01    rms(broyden)= 0.27025E-01
  rms(prec ) = 0.27640E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7483
 11.1271  7.3867  4.7301  2.8318  2.8318  1.1896  1.1896  0.4586  0.6447  0.8811
  0.8811  0.7882  0.7882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.59701234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.71046070
  PAW double counting   =      5826.08513005    -5818.15356746
  entropy T*S    EENTRO =        -0.00328964
  eigenvalues    EBANDS =      -765.37819885
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13890564 eV

  energy without entropy =      -26.13561600  energy(sigma->0) =      -26.13726082


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




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


    POTLOK:  cpu time    0.0825: real time    0.0836
    SETDIJ:  cpu time    0.2184: real time    0.2189
     EDDAV:  cpu time    5.5344: real time    5.5498
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    0.3174: real time    0.3181
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    6.1606: real time    6.1782

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.5351261E-03  (-0.2113846E-03)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2977908 magnetization 

 Broyden mixing:
  rms(total) = 0.13828E-01    rms(broyden)= 0.13828E-01
  rms(prec ) = 0.14005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7238
  9.8620  7.6294  6.1349  4.0070  2.4833  1.3355  0.4586  1.0468  1.0468  0.9607
  0.9607  0.6445  0.7817  0.7817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32334.28805174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.71348481
  PAW double counting   =      5836.01502863    -5828.11097794
  entropy T*S    EENTRO =        -0.00314272
  eigenvalues    EBANDS =      -764.66228346
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13837052 eV

  energy without entropy =      -26.13522780  energy(sigma->0) =      -26.13679916


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




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


    POTLOK:  cpu time    0.0850: real time    0.0852
    SETDIJ:  cpu time    0.2211: real time    0.2217
     EDDAV:  cpu time    5.4894: real time    5.5041
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2732: real time    0.2739
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    6.0764: real time    6.0926

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.9721622E-04  (-0.9780095E-04)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2985845 magnetization 

 Broyden mixing:
  rms(total) = 0.87390E-02    rms(broyden)= 0.87389E-02
  rms(prec ) = 0.88599E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7098
  9.9444  7.9114  6.3253  4.5366  2.4125  1.7122  1.2088  1.2088  0.4586  0.9889
  0.9889  0.6454  0.7681  0.7681  0.7694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.56912018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69930429
  PAW double counting   =      5830.26292885    -5822.34263873
  entropy T*S    EENTRO =        -0.00318164
  eigenvalues    EBANDS =      -765.38313779
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13827330 eV

  energy without entropy =      -26.13509166  energy(sigma->0) =      -26.13668248


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




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


    POTLOK:  cpu time    0.0892: real time    0.0901
    SETDIJ:  cpu time    0.2434: real time    0.2440
     EDDAV:  cpu time    6.3108: real time    6.3272
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.2819: real time    0.2827
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    6.9350: real time    6.9538

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.3228315E-04  (-0.1568005E-04)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2973800 magnetization 

 Broyden mixing:
  rms(total) = 0.67479E-02    rms(broyden)= 0.67478E-02
  rms(prec ) = 0.70912E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7012
 10.4231  7.4160  7.4160  3.9299  2.8086  2.3358  0.4586  1.1793  1.1793  1.0293
  1.0293  0.6450  0.8921  0.8921  0.7928  0.7928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.39981877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69734685
  PAW double counting   =      5830.04371489    -5822.12679729
  entropy T*S    EENTRO =        -0.00321671
  eigenvalues    EBANDS =      -765.54710646
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13830559 eV

  energy without entropy =      -26.13508888  energy(sigma->0) =      -26.13669723


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




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


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.2377: real time    0.2382
     EDDAV:  cpu time    5.3950: real time    5.4096
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2753: real time    0.2760
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    6.0115: real time    6.0275

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.6263773E-04  (-0.2619949E-04)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2968754 magnetization 

 Broyden mixing:
  rms(total) = 0.29472E-02    rms(broyden)= 0.29468E-02
  rms(prec ) = 0.29872E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7176
 10.2551  7.1806  7.1806  4.5845  4.5845  2.5456  0.4586  1.2024  1.2024  1.0519
  1.0519  0.6450  0.7856  0.7856  0.9300  0.9300  0.8243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.62246430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.70001969
  PAW double counting   =      5831.70232534    -5823.79276308
  entropy T*S    EENTRO =        -0.00317157
  eigenvalues    EBANDS =      -765.31976092
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13824295 eV

  energy without entropy =      -26.13507138  energy(sigma->0) =      -26.13665716


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




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


    POTLOK:  cpu time    0.0860: real time    0.0861
    SETDIJ:  cpu time    0.2219: real time    0.2225
     EDDAV:  cpu time    5.9002: real time    5.9156
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.2731: real time    0.2738
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    6.4891: real time    6.5060

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.2834663E-05  (-0.3737990E-05)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2969103 magnetization 

 Broyden mixing:
  rms(total) = 0.21106E-02    rms(broyden)= 0.21106E-02
  rms(prec ) = 0.21405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7926
 10.2760  8.1794  6.9162  6.9162  4.1884  2.5525  1.3682  1.3682  0.4586  1.1078
  1.1078  0.6449  0.9238  0.9238  0.8636  0.8636  0.8042  0.8042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.55693295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69954237
  PAW double counting   =      5830.59219763    -5822.67838427
  entropy T*S    EENTRO =        -0.00316657
  eigenvalues    EBANDS =      -765.38907389
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13824578 eV

  energy without entropy =      -26.13507921  energy(sigma->0) =      -26.13666249


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




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


    POTLOK:  cpu time    0.0853: real time    0.0855
    SETDIJ:  cpu time    0.2204: real time    0.2209
     EDDAV:  cpu time    5.5316: real time    5.5464
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.2810: real time    0.2817
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    6.1252: real time    6.1414

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.1675134E-05  (-0.1013824E-05)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2970529 magnetization 

 Broyden mixing:
  rms(total) = 0.11406E-02    rms(broyden)= 0.11406E-02
  rms(prec ) = 0.11927E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8262
 10.3513  8.4479  8.4479  6.2647  4.0308  2.5849  2.5849  1.2966  1.2966  0.4586
  0.9781  0.9781  0.6449  0.9944  0.9944  0.7950  0.7950  0.8765  0.8765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.53648480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69924966
  PAW double counting   =      5830.44506052    -5822.53218737
  entropy T*S    EENTRO =        -0.00315418
  eigenvalues    EBANDS =      -765.40830319
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13824746 eV

  energy without entropy =      -26.13509328  energy(sigma->0) =      -26.13667037


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




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


    POTLOK:  cpu time    0.0766: real time    0.0768
    SETDIJ:  cpu time    0.2181: real time    0.2186
     EDDAV:  cpu time    5.4655: real time    5.4807
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.3081: real time    0.3090
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    6.0742: real time    6.0910

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.1564110E-05  (-0.1030697E-05)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2966112 magnetization 

 Broyden mixing:
  rms(total) = 0.57990E-03    rms(broyden)= 0.57984E-03
  rms(prec ) = 0.58619E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8276
  9.9238  9.9238  7.1790  7.1790  3.9916  3.9916  2.5182  0.4586  1.2679  1.2679
  1.1736  0.9892  0.9892  0.6449  0.7937  0.7937  0.9256  0.8630  0.8388  0.8388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.52272013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69950708
  PAW double counting   =      5830.74183820    -5822.83020287
  entropy T*S    EENTRO =        -0.00316046
  eigenvalues    EBANDS =      -765.42107961
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13824589 eV

  energy without entropy =      -26.13508543  energy(sigma->0) =      -26.13666566


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




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


    POTLOK:  cpu time    0.0832: real time    0.0834
    SETDIJ:  cpu time    0.2169: real time    0.2174
     EDDAV:  cpu time    4.5215: real time    4.5339
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    4.8230: real time    4.8361

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.3177574E-06  (-0.1704692E-06)
 number of electron      51.0000005 magnetization 
 augmentation part        6.2966112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.50250883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69945716
  PAW double counting   =      5830.52578420    -5822.61198930
  entropy T*S    EENTRO =        -0.00316316
  eigenvalues    EBANDS =      -765.44339818
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13824621 eV

  energy without entropy =      -26.13508305  energy(sigma->0) =      -26.13666463


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




 average (electrostatic) potential at core
  the test charge radii are     1.0894  1.0808  0.7089  1.1929
  (the norm of the test charge is              1.0000)
       1-108.9399       2 -59.9533       3 -59.7668       4 -68.4959       5 -42.2139
       6 -42.3095
 
 
 
 E-fermi :  -1.4931     XC(G=0):  -3.0419     alpha+bet : -2.9160


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4254      2.00000
      2     -36.2831      2.00000
      3     -23.3222      2.00000
      4     -23.3222      2.00000
      5     -23.3078      2.00000
      6     -23.2918      2.00000
      7     -23.2918      2.00000
      8     -18.9545      2.00000
      9     -18.3196      2.00000
     10     -18.2984      2.00000
     11     -18.2984      2.00000
     12     -18.1850      2.00000
     13     -18.1850      2.00000
     14     -15.5165      2.00000
     15     -14.5371      2.00000
     16     -13.0274      2.00000
     17      -8.2843      2.00000
     18      -4.4478      2.00000
     19      -3.5062      2.00000
     20      -3.1903      2.00000
     21      -3.1903      2.00000
     22      -2.9449      2.00000
     23      -2.9449      2.00000
     24      -2.6321      2.00000
     25      -2.6321      2.00000
     26      -2.0470      2.00000
     27      -1.4578      0.31795
     28       0.1547      0.00000
     29       0.6912      0.00000
     30       1.5427      0.00000
     31       1.6365      0.00000
     32       1.6365      0.00000

 k-point     2 :       0.0556   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.4242      2.00000
      2     -36.2825      2.00000
      3     -23.3231      2.00000
      4     -23.3215      2.00000
      5     -23.3072      2.00000
      6     -23.2923      2.00000
      7     -23.2917      2.00000
      8     -18.9502      2.00000
      9     -18.3489      2.00000
     10     -18.3031      2.00000
     11     -18.2843      2.00000
     12     -18.1970      2.00000
     13     -18.1858      2.00000
     14     -15.4920      2.00000
     15     -14.5205      2.00000
     16     -13.0190      2.00000
     17      -8.2873      2.00000
     18      -4.4349      2.00000
     19      -3.5412      2.00000
     20      -3.3939      2.00000
     21      -3.2663      2.00000
     22      -3.0505      2.00000
     23      -2.9338      2.00000
     24      -2.7571      2.00000
     25      -2.6252      2.00000
     26      -1.9242      2.00000
     27      -1.3263      0.00000
     28       0.3530      0.00000
     29       0.7214      0.00000
     30       1.4813      0.00000
     31       1.6042      0.00000
     32       1.6936      0.00000

 k-point     3 :       0.1111   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.4206      2.00000
      2     -36.2807      2.00000
      3     -23.3258      2.00000
      4     -23.3194      2.00000
      5     -23.3054      2.00000
      6     -23.2935      2.00000
      7     -23.2912      2.00000
      8     -18.9384      2.00000
      9     -18.4026      2.00000
     10     -18.3164      2.00000
     11     -18.2798      2.00000
     12     -18.2242      2.00000
     13     -18.1884      2.00000
     14     -15.4195      2.00000
     15     -14.4729      2.00000
     16     -12.9955      2.00000
     17      -8.3013      2.00000
     18      -4.4450      2.00000
     19      -3.9044      2.00000
     20      -3.5882      2.00000
     21      -3.4487      2.00000
     22      -3.3126      2.00000
     23      -2.9197      2.00000
     24      -2.8550      2.00000
     25      -2.6175      2.00000
     26      -1.7363      2.00000
     27      -1.0946      0.00000
     28       0.6684      0.00000
     29       0.8548      0.00000
     30       1.3714      0.00000
     31       1.5001      0.00000
     32       1.8473      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.4150      2.00000
      2     -36.2781      2.00000
      3     -23.3302      2.00000
      4     -23.3166      2.00000
      5     -23.3031      2.00000
      6     -23.2948      2.00000
      7     -23.2901      2.00000
      8     -18.9218      2.00000
      9     -18.4728      2.00000
     10     -18.3358      2.00000
     11     -18.3063      2.00000
     12     -18.2403      2.00000
     13     -18.1931      2.00000
     14     -15.3028      2.00000
     15     -14.4006      2.00000
     16     -12.9622      2.00000
     17      -8.3413      2.00000
     18      -4.7416      2.00000
     19      -4.2083      2.00000
     20      -3.8154      2.00000
     21      -3.6784      2.00000
     22      -3.4450      2.00000
     23      -2.9243      2.00000
     24      -2.8685      2.00000
     25      -2.6136      2.00000
     26      -1.5329      1.74018
     27      -1.0288      0.00000
     28       0.6964      0.00000
     29       1.0842      0.00000
     30       1.1702      0.00000
     31       1.7437      0.00000
     32       2.0495      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.4081      2.00000
      2     -36.2748      2.00000
      3     -23.3358      2.00000
      4     -23.3139      2.00000
      5     -23.3019      2.00000
      6     -23.2945      2.00000
      7     -23.2880      2.00000
      8     -18.9053      2.00000
      9     -18.5534      2.00000
     10     -18.3587      2.00000
     11     -18.3517      2.00000
     12     -18.2443      2.00000
     13     -18.1997      2.00000
     14     -15.1482      2.00000
     15     -14.3138      2.00000
     16     -12.9253      2.00000
     17      -8.4284      2.00000
     18      -5.2493      2.00000
     19      -4.4851      2.00000
     20      -3.9171      2.00000
     21      -3.9058      2.00000
     22      -3.4141      2.00000
     23      -2.9613      2.00000
     24      -2.8670      2.00000
     25      -2.5999      2.00000
     26      -1.3138      0.00000
     27      -1.1867      0.00000
     28       0.6094      0.00000
     29       0.9785      0.00000
     30       1.3584      0.00000
     31       1.9896      0.00000
     32       2.2318      0.00000

 k-point     6 :       0.2778    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.4007      2.00000
      2     -36.2714      2.00000
      3     -23.3420      2.00000
      4     -23.3119      2.00000
      5     -23.3029      2.00000
      6     -23.2917      2.00000
      7     -23.2849      2.00000
      8     -18.8958      2.00000
      9     -18.6330      2.00000
     10     -18.3933      2.00000
     11     -18.3820      2.00000
     12     -18.2483      2.00000
     13     -18.2076      2.00000
     14     -14.9658      2.00000
     15     -14.2254      2.00000
     16     -12.8901      2.00000
     17      -8.5782      2.00000
     18      -5.7118      2.00000
     19      -4.7820      2.00000
     20      -4.1388      2.00000
     21      -3.8791      2.00000
     22      -3.3460      2.00000
     23      -3.0247      2.00000
     24      -2.8412      2.00000
     25      -2.5741      2.00000
     26      -1.4995      1.14372
     27      -1.0291      0.00000
     28       0.4134      0.00000
     29       0.9668      0.00000
     30       1.5023      0.00000
     31       2.0834      0.00000
     32       2.3482      0.00000

 k-point     7 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.3937      2.00000
      2     -36.2683      2.00000
      3     -23.3479      2.00000
      4     -23.3108      2.00000
      5     -23.3045      2.00000
      6     -23.2882      2.00000
      7     -23.2812      2.00000
      8     -18.9003      2.00000
      9     -18.6981      2.00000
     10     -18.4225      2.00000
     11     -18.4032      2.00000
     12     -18.2541      2.00000
     13     -18.2156      2.00000
     14     -14.7703      2.00000
     15     -14.1506      2.00000
     16     -12.8600      2.00000
     17      -8.7800      2.00000
     18      -6.0845      2.00000
     19      -4.9760      2.00000
     20      -4.3259      2.00000
     21      -3.8515      2.00000
     22      -3.3136      2.00000
     23      -3.0953      2.00000
     24      -2.7635      2.00000
     25      -2.5457      2.00000
     26      -1.7921      2.00000
     27      -0.7454      0.00000
     28       0.2289      0.00000
     29       0.9457      0.00000
     30       1.4591      0.00000
     31       2.2368      0.00000
     32       2.4091      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.3880      2.00000
      2     -36.2657      2.00000
      3     -23.3528      2.00000
      4     -23.3104      2.00000
      5     -23.3060      2.00000
      6     -23.2851      2.00000
      7     -23.2777      2.00000
      8     -18.9189      2.00000
      9     -18.7403      2.00000
     10     -18.4374      2.00000
     11     -18.4200      2.00000
     12     -18.2609      2.00000
     13     -18.2224      2.00000
     14     -14.5827      2.00000
     15     -14.1041      2.00000
     16     -12.8370      2.00000
     17      -8.9894      2.00000
     18      -6.3613      2.00000
     19      -5.0544      2.00000
     20      -4.4669      2.00000
     21      -3.8574      2.00000
     22      -3.3163      2.00000
     23      -3.1564      2.00000
     24      -2.6564      2.00000
     25      -2.5226      2.00000
     26      -2.0318      2.00000
     27      -0.4454      0.00000
     28       0.0883      0.00000
     29       0.9179      0.00000
     30       1.3029      0.00000
     31       2.1866      0.00000
     32       2.4371      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.3842      2.00000
      2     -36.2641      2.00000
      3     -23.3560      2.00000
      4     -23.3102      2.00000
      5     -23.3070      2.00000
      6     -23.2831      2.00000
      7     -23.2753      2.00000
      8     -18.9394      2.00000
      9     -18.7618      2.00000
     10     -18.4422      2.00000
     11     -18.4309      2.00000
     12     -18.2666      2.00000
     13     -18.2270      2.00000
     14     -14.4336      2.00000
     15     -14.0925      2.00000
     16     -12.8224      2.00000
     17      -9.1471      2.00000
     18      -6.5347      2.00000
     19      -5.0594      2.00000
     20      -4.5542      2.00000
     21      -3.8955      2.00000
     22      -3.3159      2.00000
     23      -3.1970      2.00000
     24      -2.5704      2.00000
     25      -2.5082      2.00000
     26      -2.1892      2.00000
     27      -0.1681      0.00000
     28       0.0006      0.00000
     29       0.9026      0.00000
     30       1.1018      0.00000
     31       2.1278      0.00000
     32       2.4474      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.3829      2.00000
      2     -36.2635      2.00000
      3     -23.3571      2.00000
      4     -23.3102      2.00000
      5     -23.3073      2.00000
      6     -23.2824      2.00000
      7     -23.2744      2.00000
      8     -18.9480      2.00000
      9     -18.7684      2.00000
     10     -18.4429      2.00000
     11     -18.4346      2.00000
     12     -18.2688      2.00000
     13     -18.2286      2.00000
     14     -14.3711      2.00000
     15     -14.0975      2.00000
     16     -12.8174      2.00000
     17      -9.2056      2.00000
     18      -6.5942      2.00000
     19      -5.0511      2.00000
     20      -4.5837      2.00000
     21      -3.9189      2.00000
     22      -3.3125      2.00000
     23      -3.2112      2.00000
     24      -2.5369      2.00000
     25      -2.5033      2.00000
     26      -2.2459      2.00000
     27      -0.0497      0.00000
     28      -0.0140      0.00000
     29       0.9111      0.00000
     30       0.9770      0.00000
     31       2.1081      0.00000
     32       2.4496      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -36.4217      2.00000
      2     -36.2813      2.00000
      3     -23.3248      2.00000
      4     -23.3202      2.00000
      5     -23.3060      2.00000
      6     -23.2932      2.00000
      7     -23.2914      2.00000
      8     -18.9422      2.00000
      9     -18.3853      2.00000
     10     -18.3161      2.00000
     11     -18.2759      2.00000
     12     -18.2159      2.00000
     13     -18.1885      2.00000
     14     -15.4435      2.00000
     15     -14.4884      2.00000
     16     -13.0030      2.00000
     17      -8.2958      2.00000
     18      -4.4283      2.00000
     19      -3.7151      2.00000
     20      -3.6321      2.00000
     21      -3.4700      2.00000
     22      -3.0824      2.00000
     23      -2.9699      2.00000
     24      -2.8418      2.00000
     25      -2.6414      2.00000
     26      -1.7860      2.00000
     27      -1.1472      0.00000
     28       0.6546      0.00000
     29       0.7745      0.00000
     30       1.3996      0.00000
     31       1.4775      0.00000
     32       1.8109      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -36.4172      2.00000
      2     -36.2791      2.00000
      3     -23.3282      2.00000
      4     -23.3181      2.00000
      5     -23.3038      2.00000
      6     -23.2945      2.00000
      7     -23.2906      2.00000
      8     -18.9279      2.00000
      9     -18.4422      2.00000
     10     -18.3433      2.00000
     11     -18.2801      2.00000
     12     -18.2364      2.00000
     13     -18.1942      2.00000
     14     -15.3489      2.00000
     15     -14.4284      2.00000
     16     -12.9747      2.00000
     17      -8.3225      2.00000
     18      -4.5511      2.00000
     19      -4.1223      2.00000
     20      -3.9120      2.00000
     21      -3.5288      2.00000
     22      -3.2771      2.00000
     23      -3.0082      2.00000
     24      -2.8551      2.00000
     25      -2.6442      2.00000
     26      -1.6045      1.99838
     27      -1.0032      0.00000
     28       0.8098      0.00000
     29       1.0192      0.00000
     30       1.2443      0.00000
     31       1.4747      0.00000
     32       1.9736      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -36.4109      2.00000
      2     -36.2761      2.00000
      3     -23.3330      2.00000
      4     -23.3156      2.00000
      5     -23.3016      2.00000
      6     -23.2955      2.00000
      7     -23.2888      2.00000
      8     -18.9111      2.00000
      9     -18.5145      2.00000
     10     -18.3784      2.00000
     11     -18.3076      2.00000
     12     -18.2424      2.00000
     13     -18.2016      2.00000
     14     -15.2131      2.00000
     15     -14.3487      2.00000
     16     -12.9397      2.00000
     17      -8.3856      2.00000
     18      -4.9864      2.00000
     19      -4.4537      2.00000
     20      -4.0067      2.00000
     21      -3.6495      2.00000
     22      -3.4278      2.00000
     23      -3.0395      2.00000
     24      -2.8524      2.00000
     25      -2.6290      2.00000
     26      -1.3921      0.00429
     27      -1.0516      0.00000
     28       0.7472      0.00000
     29       1.0472      0.00000
     30       1.3041      0.00000
     31       1.8132      0.00000
     32       1.9732      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -36.4038      2.00000
      2     -36.2728      2.00000
      3     -23.3387      2.00000
      4     -23.3134      2.00000
      5     -23.3016      2.00000
      6     -23.2940      2.00000
      7     -23.2860      2.00000
      8     -18.8976      2.00000
      9     -18.5935      2.00000
     10     -18.4127      2.00000
     11     -18.3419      2.00000
     12     -18.2450      2.00000
     13     -18.2097      2.00000
     14     -15.0442      2.00000
     15     -14.2608      2.00000
     16     -12.9038      2.00000
     17      -8.5044      2.00000
     18      -5.4765      2.00000
     19      -4.7434      2.00000
     20      -4.0926      2.00000
     21      -3.8192      2.00000
     22      -3.3784      2.00000
     23      -3.0909      2.00000
     24      -2.8483      2.00000
     25      -2.6025      2.00000
     26      -1.2871      0.00000
     27      -1.1269      0.00000
     28       0.5402      0.00000
     29       1.0741      0.00000
     30       1.4797      0.00000
     31       1.9242      0.00000
     32       2.1308      0.00000

 k-point    15 :       0.2778    0.0556    0.0000
  band No.  band energies     occupation 
      1     -36.3966      2.00000
      2     -36.2695      2.00000
      3     -23.3446      2.00000
      4     -23.3120      2.00000
      5     -23.3031      2.00000
      6     -23.2907      2.00000
      7     -23.2826      2.00000
      8     -18.8943      2.00000
      9     -18.6660      2.00000
     10     -18.4389      2.00000
     11     -18.3742      2.00000
     12     -18.2495      2.00000
     13     -18.2180      2.00000
     14     -14.8543      2.00000
     15     -14.1787      2.00000
     16     -12.8713      2.00000
     17      -8.6823      2.00000
     18      -5.8944      2.00000
     19      -4.9531      2.00000
     20      -4.2975      2.00000
     21      -3.8384      2.00000
     22      -3.3332      2.00000
     23      -3.1362      2.00000
     24      -2.8130      2.00000
     25      -2.5731      2.00000
     26      -1.5541      1.91590
     27      -0.8618      0.00000
     28       0.3396      0.00000
     29       1.0820      0.00000
     30       1.4883      0.00000
     31       2.0886      0.00000
     32       2.2215      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -36.3902      2.00000
      2     -36.2667      2.00000
      3     -23.3499      2.00000
      4     -23.3114      2.00000
      5     -23.3047      2.00000
      6     -23.2872      2.00000
      7     -23.2792      2.00000
      8     -18.9055      2.00000
      9     -18.7196      2.00000
     10     -18.4532      2.00000
     11     -18.4017      2.00000
     12     -18.2554      2.00000
     13     -18.2255      2.00000
     14     -14.6611      2.00000
     15     -14.1176      2.00000
     16     -12.8449      2.00000
     17      -8.8917      2.00000
     18      -6.2183      2.00000
     19      -5.0607      2.00000
     20      -4.4879      2.00000
     21      -3.8388      2.00000
     22      -3.3326      2.00000
     23      -3.1846      2.00000
     24      -2.7214      2.00000
     25      -2.5486      2.00000
     26      -1.8104      2.00000
     27      -0.5680      0.00000
     28       0.1836      0.00000
     29       1.0567      0.00000
     30       1.3758      0.00000
     31       2.1538      0.00000
     32       2.3401      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -36.3855      2.00000
      2     -36.2646      2.00000
      3     -23.3538      2.00000
      4     -23.3111      2.00000
      5     -23.3059      2.00000
      6     -23.2843      2.00000
      7     -23.2765      2.00000
      8     -18.9255      2.00000
      9     -18.7507      2.00000
     10     -18.4567      2.00000
     11     -18.4224      2.00000
     12     -18.2609      2.00000
     13     -18.2316      2.00000
     14     -14.4894      2.00000
     15     -14.0895      2.00000
     16     -12.8262      2.00000
     17      -9.0790      2.00000
     18      -6.4420      2.00000
     19      -5.0872      2.00000
     20      -4.6203      2.00000
     21      -3.8637      2.00000
     22      -3.3325      2.00000
     23      -3.2400      2.00000
     24      -2.6192      2.00000
     25      -2.5327      2.00000
     26      -2.0041      2.00000
     27      -0.2741      0.00000
     28       0.0775      0.00000
     29       1.0288      0.00000
     30       1.2104      0.00000
     31       2.1198      0.00000
     32       2.3598      0.00000

 k-point    18 :       0.4444    0.0556    0.0000
  band No.  band energies     occupation 
      1     -36.3829      2.00000
      2     -36.2635      2.00000
      3     -23.3559      2.00000
      4     -23.3111      2.00000
      5     -23.3066      2.00000
      6     -23.2827      2.00000
      7     -23.2751      2.00000
      8     -18.9404      2.00000
      9     -18.7644      2.00000
     10     -18.4544      2.00000
     11     -18.4349      2.00000
     12     -18.2644      2.00000
     13     -18.2350      2.00000
     14     -14.3771      2.00000
     15     -14.0911      2.00000
     16     -12.8164      2.00000
     17      -9.1892      2.00000
     18      -6.5573      2.00000
     19      -5.0802      2.00000
     20      -4.6862      2.00000
     21      -3.8946      2.00000
     22      -3.3251      2.00000
     23      -3.2756      2.00000
     24      -2.5551      2.00000
     25      -2.5261      2.00000
     26      -2.1095      2.00000
     27      -0.0593      0.00000
     28       0.0321      0.00000
     29       0.9944      0.00000
     30       1.0692      0.00000
     31       2.0915      0.00000
     32       2.3485      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -36.4119      2.00000
      2     -36.2766      2.00000
      3     -23.3316      2.00000
      4     -23.3167      2.00000
      5     -23.3014      2.00000
      6     -23.2959      2.00000
      7     -23.2890      2.00000
      8     -18.9133      2.00000
      9     -18.4951      2.00000
     10     -18.3923      2.00000
     11     -18.2873      2.00000
     12     -18.2414      2.00000
     13     -18.2062      2.00000
     14     -15.2350      2.00000
     15     -14.3609      2.00000
     16     -12.9447      2.00000
     17      -8.3720      2.00000
     18      -4.7967      2.00000
     19      -4.5629      2.00000
     20      -4.0384      2.00000
     21      -3.5163      2.00000
     22      -3.3125      2.00000
     23      -3.2199      2.00000
     24      -2.8447      2.00000
     25      -2.6514      2.00000
     26      -1.4194      0.03712
     27      -0.9759      0.00000
     28       0.9129      0.00000
     29       1.0547      0.00000
     30       1.3764      0.00000
     31       1.5173      0.00000
     32       1.8890      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -36.4054      2.00000
      2     -36.2736      2.00000
      3     -23.3360      2.00000
      4     -23.3153      2.00000
      5     -23.2997      2.00000
      6     -23.2964      2.00000
      7     -23.2864      2.00000
      8     -18.8990      2.00000
      9     -18.5597      2.00000
     10     -18.4392      2.00000
     11     -18.3098      2.00000
     12     -18.2422      2.00000
     13     -18.2191      2.00000
     14     -15.0845      2.00000
     15     -14.2798      2.00000
     16     -12.9110      2.00000
     17      -8.4665      2.00000
     18      -5.2059      2.00000
     19      -4.9091      2.00000
     20      -4.0726      2.00000
     21      -3.6350      2.00000
     22      -3.4077      2.00000
     23      -3.2900      2.00000
     24      -2.8415      2.00000
     25      -2.6290      2.00000
     26      -1.2005      0.00000
     27      -1.0537      0.00000
     28       0.6887      0.00000
     29       1.2510      0.00000
     30       1.5513      0.00000
     31       1.6399      0.00000
     32       1.8693      0.00000

 k-point    21 :       0.2222    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -36.3985      2.00000
      2     -36.2704      2.00000
      3     -23.3411      2.00000
      4     -23.3142      2.00000
      5     -23.3007      2.00000
      6     -23.2941      2.00000
      7     -23.2831      2.00000
      8     -18.8904      2.00000
      9     -18.6288      2.00000
     10     -18.4721      2.00000
     11     -18.3411      2.00000
     12     -18.2469      2.00000
     13     -18.2279      2.00000
     14     -14.9071      2.00000
     15     -14.1973      2.00000
     16     -12.8782      2.00000
     17      -8.6156      2.00000
     18      -5.6555      2.00000
     19      -5.0899      2.00000
     20      -4.2381      2.00000
     21      -3.8023      2.00000
     22      -3.3991      2.00000
     23      -3.2681      2.00000
     24      -2.8405      2.00000
     25      -2.5997      2.00000
     26      -1.2524      0.00000
     27      -0.9213      0.00000
     28       0.4847      0.00000
     29       1.3652      0.00000
     30       1.4627      0.00000
     31       1.7851      0.00000
     32       2.1530      0.00000

 k-point    22 :       0.2778    0.1111    0.0000
  band No.  band energies     occupation 
      1     -36.3919      2.00000
      2     -36.2674      2.00000
      3     -23.3460      2.00000
      4     -23.3137      2.00000
      5     -23.3022      2.00000
      6     -23.2906      2.00000
      7     -23.2800      2.00000
      8     -18.8924      2.00000
      9     -18.6891      2.00000
     10     -18.4895      2.00000
     11     -18.3742      2.00000
     12     -18.2545      2.00000
     13     -18.2337      2.00000
     14     -14.7174      2.00000
     15     -14.1278      2.00000
     16     -12.8497      2.00000
     17      -8.8069      2.00000
     18      -6.0234      2.00000
     19      -5.1823      2.00000
     20      -4.4985      2.00000
     21      -3.8483      2.00000
     22      -3.4311      2.00000
     23      -3.2226      2.00000
     24      -2.8009      2.00000
     25      -2.5741      2.00000
     26      -1.4694      0.50304
     27      -0.6382      0.00000
     28       0.3285      0.00000
     29       1.3222      0.00000
     30       1.4144      0.00000
     31       1.9362      0.00000
     32       2.2886      0.00000

 k-point    23 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1     -36.3865      2.00000
      2     -36.2650      2.00000
      3     -23.3500      2.00000
      4     -23.3135      2.00000
      5     -23.3036      2.00000
      6     -23.2870      2.00000
      7     -23.2779      2.00000
      8     -18.9050      2.00000
      9     -18.7306      2.00000
     10     -18.4949      2.00000
     11     -18.4034      2.00000
     12     -18.2607      2.00000
     13     -18.2396      2.00000
     14     -14.5357      2.00000
     15     -14.0852      2.00000
     16     -12.8277      2.00000
     17      -9.0012      2.00000
     18      -6.2902      2.00000
     19      -5.2121      2.00000
     20      -4.7180      2.00000
     21      -3.8626      2.00000
     22      -3.4524      2.00000
     23      -3.2457      2.00000
     24      -2.7102      2.00000
     25      -2.5562      2.00000
     26      -1.6702      2.00000
     27      -0.3457      0.00000
     28       0.2227      0.00000
     29       1.2049      0.00000
     30       1.4156      0.00000
     31       1.9599      0.00000
     32       2.3204      0.00000

 k-point    24 :       0.3889    0.1111    0.0000
  band No.  band energies     occupation 
      1     -36.3829      2.00000
      2     -36.2635      2.00000
      3     -23.3527      2.00000
      4     -23.3135      2.00000
      5     -23.3044      2.00000
      6     -23.2841      2.00000
      7     -23.2768      2.00000
      8     -18.9199      2.00000
      9     -18.7526      2.00000
     10     -18.4939      2.00000
     11     -18.4239      2.00000
     12     -18.2638      2.00000
     13     -18.2450      2.00000
     14     -14.3912      2.00000
     15     -14.0760      2.00000
     16     -12.8137      2.00000
     17      -9.1465      2.00000
     18      -6.4520      2.00000
     19      -5.2133      2.00000
     20      -4.8519      2.00000
     21      -3.8603      2.00000
     22      -3.4868      2.00000
     23      -3.2743      2.00000
     24      -2.6278      2.00000
     25      -2.5462      2.00000
     26      -1.8095      2.00000
     27      -0.0925      0.00000
     28       0.1694      0.00000
     29       1.0809      0.00000
     30       1.3985      0.00000
     31       1.9769      0.00000
     32       2.2369      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -36.3817      2.00000
      2     -36.2630      2.00000
      3     -23.3537      2.00000
      4     -23.3135      2.00000
      5     -23.3047      2.00000
      6     -23.2829      2.00000
      7     -23.2765      2.00000
      8     -18.9264      2.00000
      9     -18.7592      2.00000
     10     -18.4925      2.00000
     11     -18.4314      2.00000
     12     -18.2644      2.00000
     13     -18.2474      2.00000
     14     -14.3301      2.00000
     15     -14.0821      2.00000
     16     -12.8089      2.00000
     17      -9.2004      2.00000
     18      -6.5064      2.00000
     19      -5.2119      2.00000
     20      -4.8946      2.00000
     21      -3.8543      2.00000
     22      -3.5115      2.00000
     23      -3.2802      2.00000
     24      -2.5964      2.00000
     25      -2.5427      2.00000
     26      -1.8594      2.00000
     27       0.0088      0.00000
     28       0.1692      0.00000
     29       1.0084      0.00000
     30       1.3905      0.00000
     31       1.9901      0.00000
     32       2.1907      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -36.3991      2.00000
      2     -36.2707      2.00000
      3     -23.3394      2.00000
      4     -23.3155      2.00000
      5     -23.2980      2.00000
      6     -23.2972      2.00000
      7     -23.2832      2.00000
      8     -18.8891      2.00000
      9     -18.6080      2.00000
     10     -18.4918      2.00000
     11     -18.3246      2.00000
     12     -18.2501      2.00000
     13     -18.2319      2.00000
     14     -14.9251      2.00000
     15     -14.2038      2.00000
     16     -12.8804      2.00000
     17      -8.5918      2.00000
     18      -5.4423      2.00000
     19      -5.2885      2.00000
     20      -4.1702      2.00000
     21      -3.7832      2.00000
     22      -3.4700      2.00000
     23      -3.3245      2.00000
     24      -2.8465      2.00000
     25      -2.6083      2.00000
     26      -1.1175      0.00000
     27      -0.9357      0.00000
     28       0.5755      0.00000
     29       1.3486      0.00000
     30       1.5475      0.00000
     31       1.7917      0.00000
     32       1.9916      0.00000

 k-point    27 :       0.2222    0.1667    0.0000
  band No.  band energies     occupation 
      1     -36.3928      2.00000
      2     -36.2678      2.00000
      3     -23.3429      2.00000
      4     -23.3158      2.00000
      5     -23.2991      2.00000
      6     -23.2945      2.00000
      7     -23.2804      2.00000
      8     -18.8848      2.00000
      9     -18.6589      2.00000
     10     -18.5245      2.00000
     11     -18.3497      2.00000
     12     -18.2682      2.00000
     13     -18.2336      2.00000
     14     -14.7467      2.00000
     15     -14.1334      2.00000
     16     -12.8518      2.00000
     17      -8.7570      2.00000
     18      -5.8039      2.00000
     19      -5.4108      2.00000
     20      -4.3964      2.00000
     21      -3.9471      2.00000
     22      -3.4992      2.00000
     23      -3.2398      2.00000
     24      -2.8521      2.00000
     25      -2.5847      2.00000
     26      -1.2188      0.00000
     27      -0.6679      0.00000
     28       0.4739      0.00000
     29       1.2050      0.00000
     30       1.6728      0.00000
     31       1.8504      0.00000
     32       2.2806      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -36.3871      2.00000
      2     -36.2653      2.00000
      3     -23.3460      2.00000
      4     -23.3163      2.00000
      5     -23.3003      2.00000
      6     -23.2908      2.00000
      7     -23.2786      2.00000
      8     -18.8873      2.00000
      9     -18.7037      2.00000
     10     -18.5393      2.00000
     11     -18.3792      2.00000
     12     -18.2814      2.00000
     13     -18.2359      2.00000
     14     -14.5660      2.00000
     15     -14.0819      2.00000
     16     -12.8280      2.00000
     17      -8.9381      2.00000
     18      -6.0990      2.00000
     19      -5.4563      2.00000
     20      -4.6825      2.00000
     21      -3.9892      2.00000
     22      -3.5148      2.00000
     23      -3.2090      2.00000
     24      -2.8126      2.00000
     25      -2.5669      2.00000
     26      -1.3685      0.00043
     27      -0.3822      0.00000
     28       0.3973      0.00000
     29       1.1441      0.00000
     30       1.6531      0.00000
     31       1.8872      0.00000
     32       2.3981      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -36.3829      2.00000
      2     -36.2635      2.00000
      3     -23.3485      2.00000
      4     -23.3168      2.00000
      5     -23.3011      2.00000
      6     -23.2870      2.00000
      7     -23.2781      2.00000
      8     -18.8943      2.00000
      9     -18.7340      2.00000
     10     -18.5441      2.00000
     11     -18.4050      2.00000
     12     -18.2884      2.00000
     13     -18.2395      2.00000
     14     -14.4058      2.00000
     15     -14.0603      2.00000
     16     -12.8108      2.00000
     17      -9.0954      2.00000
     18      -6.2942      2.00000
     19      -5.4728      2.00000
     20      -4.9106      2.00000
     21      -3.9501      2.00000
     22      -3.5668      2.00000
     23      -3.2270      2.00000
     24      -2.7344      2.00000
     25      -2.5581      2.00000
     26      -1.5094      1.35603
     27      -0.1200      0.00000
     28       0.3581      0.00000
     29       1.0984      0.00000
     30       1.6558      0.00000
     31       1.8516      0.00000
     32       2.3693      0.00000

 k-point    30 :       0.3889    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -36.3807      2.00000
      2     -36.2625      2.00000
      3     -23.3498      2.00000
      4     -23.3172      2.00000
      5     -23.3016      2.00000
      6     -23.2841      2.00000
      7     -23.2787      2.00000
      8     -18.9004      2.00000
      9     -18.7483      2.00000
     10     -18.5450      2.00000
     11     -18.4199      2.00000
     12     -18.2909      2.00000
     13     -18.2423      2.00000
     14     -14.2995      2.00000
     15     -14.0659      2.00000
     16     -12.8018      2.00000
     17      -9.1874      2.00000
     18      -6.3899      2.00000
     19      -5.4781      2.00000
     20      -5.0330      2.00000
     21      -3.8649      2.00000
     22      -3.6613      2.00000
     23      -3.2382      2.00000
     24      -2.6765      2.00000
     25      -2.5571      2.00000
     26      -1.5931      1.99532
     27       0.0455      0.00000
     28       0.3587      0.00000
     29       1.0455      0.00000
     30       1.7028      0.00000
     31       1.7866      0.00000
     32       2.3011      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -36.3874      2.00000
      2     -36.2654      2.00000
      3     -23.3442      2.00000
      4     -23.3178      2.00000
      5     -23.2974      2.00000
      6     -23.2939      2.00000
      7     -23.2787      2.00000
      8     -18.8804      2.00000
      9     -18.6870      2.00000
     10     -18.5629      2.00000
     11     -18.3645      2.00000
     12     -18.2961      2.00000
     13     -18.2335      2.00000
     14     -14.5766      2.00000
     15     -14.0806      2.00000
     16     -12.8279      2.00000
     17      -8.9136      2.00000
     18      -5.9612      2.00000
     19      -5.6260      2.00000
     20      -4.6263      2.00000
     21      -4.0942      2.00000
     22      -3.5152      2.00000
     23      -3.1836      2.00000
     24      -2.8638      2.00000
     25      -2.5700      2.00000
     26      -1.2466      0.00000
     27      -0.3931      0.00000
     28       0.5045      0.00000
     29       1.0469      0.00000
     30       1.6367      0.00000
     31       2.0112      0.00000
     32       2.5151      0.00000

 k-point    32 :       0.2778    0.2222    0.0000
  band No.  band energies     occupation 
      1     -36.3830      2.00000
      2     -36.2635      2.00000
      3     -23.3450      2.00000
      4     -23.3197      2.00000
      5     -23.2973      2.00000
      6     -23.2910      2.00000
      7     -23.2786      2.00000
      8     -18.8761      2.00000
      9     -18.7139      2.00000
     10     -18.5855      2.00000
     11     -18.3842      2.00000
     12     -18.3149      2.00000
     13     -18.2348      2.00000
     14     -14.4146      2.00000
     15     -14.0506      2.00000
     16     -12.8089      2.00000
     17      -9.0604      2.00000
     18      -6.1227      2.00000
     19      -5.7175      2.00000
     20      -4.9114      2.00000
     21      -4.0902      2.00000
     22      -3.5498      2.00000
     23      -3.1571      2.00000
     24      -2.8377      2.00000
     25      -2.5642      2.00000
     26      -1.3262      0.00000
     27      -0.1332      0.00000
     28       0.5407      0.00000
     29       1.0145      0.00000
     30       1.5440      0.00000
     31       2.0449      0.00000
     32       2.5716      0.00000

 k-point    33 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -36.3801      2.00000
      2     -36.2622      2.00000
      3     -23.3455      2.00000
      4     -23.3211      2.00000
      5     -23.2975      2.00000
      6     -23.2872      2.00000
      7     -23.2801      2.00000
      8     -18.8720      2.00000
      9     -18.7344      2.00000
     10     -18.5962      2.00000
     11     -18.4025      2.00000
     12     -18.3228      2.00000
     13     -18.2367      2.00000
     14     -14.2844      2.00000
     15     -14.0498      2.00000
     16     -12.7967      2.00000
     17      -9.1665      2.00000
     18      -6.2336      2.00000
     19      -5.7351      2.00000
     20      -5.1430      2.00000
     21      -3.9971      2.00000
     22      -3.6323      2.00000
     23      -3.1591      2.00000
     24      -2.7828      2.00000
     25      -2.5686      2.00000
     26      -1.4056      0.01334
     27       0.0595      0.00000
     28       0.5658      0.00000
     29       1.0389      0.00000
     30       1.5407      0.00000
     31       1.9385      0.00000
     32       2.6032      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -36.3791      2.00000
      2     -36.2618      2.00000
      3     -23.3456      2.00000
      4     -23.3216      2.00000
      5     -23.2976      2.00000
      6     -23.2845      2.00000
      7     -23.2819      2.00000
      8     -18.8701      2.00000
      9     -18.7421      2.00000
     10     -18.5993      2.00000
     11     -18.4098      2.00000
     12     -18.3246      2.00000
     13     -18.2377      2.00000
     14     -14.2267      2.00000
     15     -14.0608      2.00000
     16     -12.7924      2.00000
     17      -9.2054      2.00000
     18      -6.2715      2.00000
     19      -5.7294      2.00000
     20      -5.2359      2.00000
     21      -3.9214      2.00000
     22      -3.7018      2.00000
     23      -3.1619      2.00000
     24      -2.7545      2.00000
     25      -2.5737      2.00000
     26      -1.4379      0.11864
     27       0.1313      0.00000
     28       0.5750      0.00000
     29       1.0547      0.00000
     30       1.5787      0.00000
     31       1.8524      0.00000
     32       2.6055      0.00000

 k-point    35 :       0.2778    0.2778   -0.0000
  band No.  band energies     occupation 
      1     -36.3798      2.00000
      2     -36.2621      2.00000
      3     -23.3434      2.00000
      4     -23.3230      2.00000
      5     -23.2942      2.00000
      6     -23.2904      2.00000
      7     -23.2804      2.00000
      8     -18.8586      2.00000
      9     -18.7257      2.00000
     10     -18.6209      2.00000
     11     -18.3898      2.00000
     12     -18.3412      2.00000
     13     -18.2348      2.00000
     14     -14.2801      2.00000
     15     -14.0431      2.00000
     16     -12.7948      2.00000
     17      -9.1566      2.00000
     18      -6.1248      2.00000
     19      -5.8713      2.00000
     20      -5.1941      2.00000
     21      -4.0537      2.00000
     22      -3.6105      2.00000
     23      -3.0960      2.00000
     24      -2.8540      2.00000
     25      -2.5729      2.00000
     26      -1.3392      0.00001
     27       0.0627      0.00000
     28       0.6845      0.00000
     29       0.9949      0.00000
     30       1.4671      0.00000
     31       2.0314      0.00000
     32       2.5882      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -36.3782      2.00000
      2     -36.2614      2.00000
      3     -23.3419      2.00000
      4     -23.3254      2.00000
      5     -23.2931      2.00000
      6     -23.2874      2.00000
      7     -23.2835      2.00000
      8     -18.8418      2.00000
      9     -18.7396      2.00000
     10     -18.6383      2.00000
     11     -18.3961      2.00000
     12     -18.3528      2.00000
     13     -18.2352      2.00000
     14     -14.1850      2.00000
     15     -14.0602      2.00000
     16     -12.7874      2.00000
     17      -9.2103      2.00000
     18      -6.1601      2.00000
     19      -5.8542      2.00000
     20      -5.4244      2.00000
     21      -3.9663      2.00000
     22      -3.6870      2.00000
     23      -3.0637      2.00000
     24      -2.8498      2.00000
     25      -2.5857      2.00000
     26      -1.3633      0.00024
     27       0.1709      0.00000
     28       0.7222      0.00000
     29       1.0717      0.00000
     30       1.4914      0.00000
     31       1.9241      0.00000
     32       2.6151      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -36.3775      2.00000
      2     -36.2611      2.00000
      3     -23.3400      2.00000
      4     -23.3276      2.00000
      5     -23.2888      2.00000
      6     -23.2882      2.00000
      7     -23.2866      2.00000
      8     -18.8229      2.00000
      9     -18.7483      2.00000
     10     -18.6537      2.00000
     11     -18.3901      2.00000
     12     -18.3676      2.00000
     13     -18.2348      2.00000
     14     -14.1317      2.00000
     15     -14.0819      2.00000
     16     -12.7842      2.00000
     17      -9.2250      2.00000
     18      -6.1544      2.00000
     19      -5.7777      2.00000
     20      -5.6277      2.00000
     21      -3.9361      2.00000
     22      -3.7161      2.00000
     23      -2.9922      2.00000
     24      -2.9081      2.00000
     25      -2.5943      2.00000
     26      -1.3543      0.00009
     27       0.2087      0.00000
     28       0.7560      0.00000
     29       1.1233      0.00000
     30       1.5037      0.00000
     31       1.9080      0.00000
     32       2.5659      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
-23.408   0.000  -0.000   0.006   0.000   6.680  -0.000   0.000
  0.000 -23.405   0.000   0.000   0.006  -0.000   6.678  -0.000
 -0.000   0.000 -23.416  -0.000   0.000   0.000  -0.000   6.683
  0.006   0.000  -0.000 -23.405   0.000  -0.003  -0.000   0.000
  0.000   0.006   0.000   0.000 -23.408  -0.000  -0.003  -0.000
  6.680  -0.000   0.000  -0.003  -0.000   2.799   0.000  -0.000
 -0.000   6.678  -0.000  -0.000  -0.003   0.000   2.798  -0.000
  0.000  -0.000   6.683   0.000  -0.000  -0.000  -0.000   2.798
 -0.003  -0.000   0.000   6.678  -0.000   0.000   0.000   0.000
 -0.000  -0.003  -0.000  -0.000   6.680  -0.000   0.000   0.000
  0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000   0.001
 -0.000   0.001  -0.000  -0.000   0.001  -0.000   0.001  -0.000
 -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000   0.002
  0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.002  -0.000  -0.000   0.001  -0.000   0.002  -0.000
 -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000   0.003
  0.001  -0.000   0.000   0.002  -0.000  -0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000   0.000  -0.000   0.004  -0.000  -0.000   0.003   0.000   0.000   0.000  -0.000   0.000   0.020   0.000
 -0.000   2.000  -0.000   0.000   0.000  -0.000   0.005  -0.000   0.000   0.003  -0.000   0.000   0.014  -0.000   0.000  -0.007
 -0.000  -0.000   2.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000  -0.000  -0.001  -0.000  -0.000  -0.019  -0.000   0.000
  0.000   0.000  -0.000   2.000   0.000   0.003   0.000  -0.000   0.005   0.000   0.000   0.000   0.000   0.000   0.014  -0.000
 -0.000   0.000  -0.000   0.000   2.000  -0.000   0.003  -0.000   0.000   0.004   0.000   0.000   0.020   0.000   0.000  -0.012
  0.004  -0.000  -0.000   0.003   0.000   0.037  -0.000  -0.000   0.030  -0.000   0.000  -0.000  -0.000   0.000   0.057   0.000
 -0.000   0.005  -0.000   0.000   0.003  -0.000   0.059  -0.000   0.000   0.030   0.000   0.000   0.071   0.000   0.000  -0.016
 -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.016  -0.000  -0.000  -0.006   0.001  -0.000  -0.021  -0.000   0.000
  0.003   0.000  -0.000   0.005   0.000   0.030   0.000  -0.000   0.059   0.000  -0.000   0.000   0.000  -0.000   0.071  -0.000
  0.000   0.003  -0.000   0.000   0.004  -0.000   0.030  -0.000   0.000   0.037   0.000  -0.000   0.057   0.000   0.000  -0.013
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.006   0.000   0.000   1.836   0.018   0.000   0.049  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.018   0.009   0.000   0.018  -0.000  -0.000
 -0.000   0.014  -0.000   0.000   0.020  -0.000   0.071  -0.000   0.000   0.057   0.000   0.000   2.073   0.000   0.000  -0.537
  0.000  -0.000  -0.019   0.000   0.000   0.000   0.000  -0.021  -0.000   0.000   0.049   0.018   0.000   2.021  -0.000  -0.000
  0.020   0.000  -0.000   0.014   0.000   0.057   0.000  -0.000   0.071   0.000  -0.000  -0.000   0.000  -0.000   2.073  -0.000
  0.000  -0.007   0.000  -0.000  -0.012   0.000  -0.016   0.000  -0.000  -0.013  -0.000  -0.000  -0.537  -0.000  -0.000   0.149
 -0.000   0.000   0.012  -0.000  -0.000  -0.000   0.000   0.005   0.000  -0.000  -0.035  -0.003  -0.000  -0.525   0.000   0.000
 -0.012  -0.000   0.000  -0.007  -0.000  -0.013  -0.000   0.000  -0.016  -0.000   0.000   0.000  -0.000   0.000  -0.537   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.215   0.860  10.047  12.122
    2        1.482   2.287   0.025   3.794
    3        1.457   2.381   0.020   3.859
    4        1.253   2.301   0.000   3.554
    5        2.022   5.784   0.234   8.040
    6        2.040   5.752   0.293   8.085
--------------------------------------------------
tot          9.469  19.365  10.619  39.453
 
    CHARGE:  cpu time    0.2917: real time    0.2924
    FORLOC:  cpu time    0.0076: real time    0.0077
    FORNL :  cpu time    1.3166: real time    1.3200
    STRESS:  cpu time    3.7166: real time    3.7264
    FORCOR:  cpu time    0.0883: real time    0.0885
    FORHAR:  cpu time    0.0250: real time    0.0251
    MIXING:  cpu time    0.0059: real time    0.0059
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7220
 VDW_SR       =    1.2170
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.93687

 E6    (eV) :    -0.3575
 E8    (eV) :    -0.5794
 % E8        : 61.85
    FORVDW:  cpu time    0.0443: real time    0.0445

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    56.77423    56.77423    56.77423
  Ewald   30723.18034 30723.18034-32942.89936    -0.00000     0.00000    -0.00000
  Hartree 31700.82027 31700.82027-31068.12572     0.00000    -0.00000     0.00000
  E(xc)    -211.78153  -211.78153  -212.05191    -0.00000     0.00000    -0.00000
  Local  -63093.68953-63093.68955 63345.72483    -0.00002    -0.00000     0.00000
  n-local    37.63794    36.48221    37.72159     2.25225     0.43327     2.48491
  augment   178.91967   178.91968   178.93016     0.00002     0.00000    -0.00000
  Kinetic   604.28386   615.23922   604.66046   -16.18544    -2.03587    -4.89129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.03143    -1.03143    -0.73520     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.01363     0.01363    -0.00091     0.00000     0.00000    -0.00000
  in kB       0.04102     0.04102    -0.00274     0.00000     0.00000    -0.00000
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      532.44
      direct lattice vectors                 reciprocal lattice vectors
     3.950115621  0.000000000  0.000000000     0.253157147  0.146160347 -0.000000000
    -1.975057810  3.420900474  0.000000000    -0.000000000  0.292320694 -0.000000000
    -0.000000000  0.000000000 39.402187794     0.000000000  0.000000000  0.025379301

  length of vectors
     3.950115621  3.950115619 39.402187794     0.292320694  0.292320694  0.025379301


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.558E-07 -.252E-06 -.173E+04   0.563E-07 -.118E-07 0.173E+04   -.561E-16 -.266E-16 0.134E+01   0.132E-08 -.759E-09 -.270E-01
   -.773E-06 0.469E-06 -.128E+04   -.172E-06 0.338E-07 0.129E+04   0.806E-17 -.161E-16 -.264E+01   -.378E-10 0.224E-10 -.483E-02
   0.748E-06 -.495E-06 -.146E+03   0.164E-06 -.300E-07 0.145E+03   0.656E-17 0.146E-16 0.886E+00   -.385E-10 0.215E-10 -.934E-02
   -.132E-05 0.758E-06 0.663E+03   -.320E-06 0.208E-06 -.663E+03   0.139E-16 0.278E-16 0.560E-01   -.249E-10 0.145E-10 -.825E-02
   -.977E-08 0.538E-08 0.552E+03   0.173E-07 -.757E-08 -.554E+03   -.973E-18 0.158E-16 0.230E+01   0.823E-10 -.471E-10 -.159E-01
   0.137E-05 -.746E-06 0.196E+04   0.255E-06 -.192E-06 -.195E+04   0.860E-16 -.611E-16 -.657E+01   -.555E-09 0.319E-09 -.140E-01
 -----------------------------------------------------------------------------------------------
   -.374E-07 -.261E-06 0.474E+01   -.161E-13 0.865E-14 0.455E-12   0.575E-16 -.455E-16 -.462E+01   0.746E-09 -.428E-09 -.793E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000     23.40573        -0.000000      0.000000      0.007355
      1.97506      1.14030     24.92478        -0.000000      0.000000      0.007228
     -0.00000      2.28060     21.59988        -0.000000      0.000000      0.001645
      1.97506      1.14030     17.88755         0.000000     -0.000000     -0.004223
     -0.00000      0.00000     19.44204         0.000000     -0.000000     -0.009625
     -0.00000      2.28060     16.73830         0.000000     -0.000000     -0.002381
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.038212


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.07511791 eV

  energy  without entropy=      -27.07195474  energy(sigma->0) =      -27.07353633
 


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


    POTLOK:  cpu time    0.3022: real time    0.3030


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


     LOOP+:  cpu time  174.0146: real time  174.5074
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.215   0.860  10.047  12.122
    2        1.482   2.287   0.025   3.794
    3        1.457   2.381   0.020   3.859
    4        1.253   2.301   0.000   3.554
    5        2.022   5.784   0.234   8.040
    6        2.040   5.752   0.293   8.085
--------------------------------------------------
tot          9.469  19.365  10.619  39.453
 

 total amount of memory used by VASP MPI-rank0    50056. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1505. kBytes
   fftplans  :       3373. kBytes
   grid      :       6506. kBytes
   one-center:         15. kBytes
   wavefun   :       8657. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      182.049
                            User time (sec):      172.956
                          System time (sec):        9.093
                         Elapsed time (sec):      182.971
  
                   Maximum memory used (kb):      131880.
                   Average memory used (kb):           0.
  
                          Minor page faults:        79581
                          Major page faults:            0
                 Voluntary context switches:         1181
