 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.05.29  15:03:30
 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    2 groups


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


 INCAR:
   PREC = accurate
   ENCUT = 600
   EDIFF = 1e-06
   EDIFFG = 1e-05
   IBRION = 2
   ISIF = 2
   ISYM = 2
   ISMEAR = 0
   SIGMA = 0.1
   LREAL = False
   NPAR = 11
   NSW = 300
   ISTART = 0
   LCHARG = False
   LPLANE = False
   LWAVE = False

 POTCAR:    PAW_PBE C 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The value NPAR = 11 specified in the INCAR file was overwritten,        |
|     because it was not compatible with the 2 processes available:           |
|     NPAR = 2                                                                |
|     was used instead, please check that this makes sense for your           |
|     machine.                                                                |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE C 08Apr2002                   
   SHA256 =  253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95 C/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0057 (will be added to EATOM!!)
 
 
 POSCAR:  C
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.125  0.125  0.625-   4 1.35   2 1.38   8 1.42   6 1.57   5 1.94   5 1.94
   2  0.375  0.375  0.875-   3 1.35   1 1.38   7 1.42   5 1.57   6 1.94   6 1.94
   3  0.125  0.625  0.125-   2 1.35   4 1.38   6 1.42   8 1.57   7 1.94   7 1.94
   4  0.375  0.875  0.375-   1 1.35   3 1.38   5 1.42   7 1.57   8 1.94   8 1.94
   5  0.625  0.125  0.125-   8 1.35   6 1.38   4 1.42   2 1.57   1 1.94   1 1.94
   6  0.875  0.375  0.375-   7 1.35   5 1.38   3 1.42   1 1.57   2 1.94   2 1.94
   7  0.625  0.625  0.625-   6 1.35   8 1.38   2 1.42   4 1.57   3 1.94   3 1.94
   8  0.875  0.875  0.875-   5 1.35   7 1.38   1 1.42   3 1.57   4 1.94   4 1.94
 
  LATTYP: Found a triclinic cell.
 ALAT       =     2.5481084915
 B/A-ratio  =     1.7112268320
 C/A-ratio  =     1.2891769452
 COS(alpha) =     0.0283834367
 COS(beta)  =     0.1339389243
 COS(gamma) =     0.4461224076
  
  Lattice vectors:
  
 A1 = (   1.1983928751,  -0.8746629244,   2.0716361094)
 A2 = (  -2.4674145194,  -2.0458571349,   2.9562390406)
 A3 = (   0.8473917285,  -2.9418104917,  -1.1910744597)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.9044380471
 B/A-ratio  =     1.0228985607
 C/A-ratio  =     1.0123978511
 COS(alpha) =     0.0061994552
 COS(beta)  =     0.6010632703
 COS(gamma) =     0.7920680626
  
  Lattice vectors:
  
 A1 = (   1.5847084063,   3.0900761348,   1.7845910488)
 A2 = (   0.3863155312,   3.9647390592,  -0.2870450606)
 A3 = (   1.3738934484,   0.1589108593,   3.7029913940)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is S_2 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.9044380471
 B/A-ratio  =     1.0228985607
 C/A-ratio  =     1.0123978511
 COS(alpha) =     0.0061994552
 COS(beta)  =     0.6010632703
 COS(gamma) =     0.7920680626
  
  Lattice vectors:
  
 A1 = (   1.5847084063,   3.0900761348,   1.7845910488)
 A2 = (   0.3863155312,   3.9647390592,  -0.2870450606)
 A3 = (   1.3738934484,   0.1589108593,   3.7029913940)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is S_2 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.9044380471
 B/A-ratio  =     1.0228985607
 C/A-ratio  =     1.0123978511
 COS(alpha) =     0.0061994552
 COS(beta)  =     0.6010632703
 COS(gamma) =     0.7920680626
  
  Lattice vectors:
  
 A1 = (   1.5847084063,   3.0900761348,   1.7845910488)
 A2 = (   0.3863155312,   3.9647390592,  -0.2870450606)
 A3 = (   1.3738934484,   0.1589108593,   3.7029913940)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 The point group associated with its full space group is S_2 .


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


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

                                     Primitive cell                                     

  volume of cell :       8.0876

  direct lattice vectors                    reciprocal lattice vectors
     1.584708406  3.090076135  1.784591049     1.820933142 -0.225640321 -0.665924155
     0.386315531  3.964739059 -0.287045061    -1.379755610  0.422414141  0.493792938
     1.373893448  0.158910859  3.702991394    -0.984521062  0.141487661  0.629259661

  length of vectors
     3.904438047  3.993844059  3.952844689     1.951964662  1.525119902  1.176974172

  position of ions in fractional coordinates (direct lattice)
     0.875000000  0.375000000  0.750000000
     0.625000000  0.125000000  0.250000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    4    4    4

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.012770750  0.066879413  0.035624653     0.250000000  0.000000000  0.000000000
     0.055147192  0.024596728 -0.021516402    -0.000000000  0.250000000  0.000000000
    -0.030890696  0.027948935 -0.091007736     0.000000000 -0.000000000  0.250000000

  Length of vectors
     0.076844413  0.064102787  0.100088891

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.500000000  0.500000000  0.500000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     32 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.125000      2.000000
  0.375000  0.125000  0.125000      2.000000
 -0.375000  0.125000  0.125000      2.000000
 -0.125000  0.125000  0.125000      2.000000
  0.125000  0.375000  0.125000      2.000000
  0.375000  0.375000  0.125000      2.000000
 -0.375000  0.375000  0.125000      2.000000
 -0.125000  0.375000  0.125000      2.000000
  0.125000 -0.375000  0.125000      2.000000
  0.375000 -0.375000  0.125000      2.000000
 -0.375000 -0.375000  0.125000      2.000000
 -0.125000 -0.375000  0.125000      2.000000
  0.125000 -0.125000  0.125000      2.000000
  0.375000 -0.125000  0.125000      2.000000
 -0.375000 -0.125000  0.125000      2.000000
 -0.125000 -0.125000  0.125000      2.000000
  0.125000  0.125000  0.375000      2.000000
  0.375000  0.125000  0.375000      2.000000
 -0.375000  0.125000  0.375000      2.000000
 -0.125000  0.125000  0.375000      2.000000
  0.125000  0.375000  0.375000      2.000000
  0.375000  0.375000  0.375000      2.000000
 -0.375000  0.375000  0.375000      2.000000
 -0.125000  0.375000  0.375000      2.000000
  0.125000 -0.375000  0.375000      2.000000
  0.375000 -0.375000  0.375000      2.000000
 -0.375000 -0.375000  0.375000      2.000000
 -0.125000 -0.375000  0.375000      2.000000
  0.125000 -0.125000  0.375000      2.000000
  0.375000 -0.125000  0.375000      2.000000
 -0.375000 -0.125000  0.375000      2.000000
 -0.125000 -0.125000  0.375000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.005743  0.059713 -0.038450      2.000000
 -0.007028  0.126592 -0.002825      2.000000
  0.031284 -0.074046 -0.109699      2.000000
  0.018514 -0.007167 -0.074074      2.000000
  0.060890  0.084309 -0.059966      2.000000
  0.048119  0.151189 -0.024341      2.000000
  0.086432 -0.049450 -0.131215      2.000000
  0.073661  0.017430 -0.095591      2.000000
 -0.104552  0.010519  0.004583      2.000000
 -0.117322  0.077398  0.040208      2.000000
 -0.079010 -0.123240 -0.066666      2.000000
 -0.091781 -0.056360 -0.031042      2.000000
 -0.049404  0.035116 -0.016933      2.000000
 -0.062175  0.101995  0.018691      2.000000
 -0.023863 -0.098643 -0.088183      2.000000
 -0.036634 -0.031764 -0.052558      2.000000
 -0.025148  0.087661 -0.129457      2.000000
 -0.037919  0.154541 -0.093833      2.000000
  0.000394 -0.046097 -0.200707      2.000000
 -0.012377  0.020782 -0.165082      2.000000
  0.029999  0.112258 -0.150974      2.000000
  0.017229  0.179138 -0.115349      2.000000
  0.055541 -0.021501 -0.222223      2.000000
  0.042770  0.045379 -0.186599      2.000000
 -0.135442  0.038468 -0.086425      2.000000
 -0.148213  0.105347 -0.050800      2.000000
 -0.109901 -0.095291 -0.157674      2.000000
 -0.122671 -0.028411 -0.122049      2.000000
 -0.080295  0.063065 -0.107941      2.000000
 -0.093066  0.129944 -0.072316      2.000000
 -0.054754 -0.070694 -0.179190      2.000000
 -0.067524 -0.003815 -0.143566      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     32   k-points in BZ     NKDIM =     32   number of bands    NBANDS=     22
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  17920
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6736
   dimension x,y,z NGX =    28 NGY =   32 NGZ =   20
   dimension x,y,z NGXF=    56 NGYF=   64 NGZF=   40
   support grid    NGXF=    56 NGYF=   64 NGZF=   40
   ions per type =               8
   NGX,Y,Z   is equivalent  to a cutoff of  14.17, 13.47, 13.05 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  28.34, 26.94, 26.10 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C                                      

 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  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.   6.56  7.89  5.09*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.247E-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 =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      32.0000    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  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.11E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       4.04        27.29
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.631165  3.082455 36.201024  2.660700
  Thomas-Fermi vector in A             =   2.723346
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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



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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            6
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      600.00
  volume of cell :       32.35
      direct lattice vectors                 reciprocal lattice vectors
    -0.847391729  2.941810492  1.191074460    -0.051082998  0.267517651  0.142498613
     3.665807395  1.171194211 -0.884602931     0.220588766  0.098386910 -0.086065609
    -1.198392875  0.874662924 -2.071636109    -0.123562783  0.111795740 -0.364030946

  length of vectors
     3.284962721  3.948716510  2.548108491     0.307377652  0.256411148  0.400355565


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00574287  0.05971254 -0.03844974       0.031
  -0.00702788  0.12659195 -0.00282509       0.031
   0.03128437 -0.07404629 -0.10969905       0.031
   0.01851362 -0.00716688 -0.07407440       0.031
   0.06089006  0.08430927 -0.05996614       0.031
   0.04811932  0.15118868 -0.02434149       0.031
   0.08643156 -0.04944956 -0.13121545       0.031
   0.07366081  0.01742985 -0.09559080       0.031
  -0.10455151  0.01051908  0.00458306       0.031
  -0.11732226  0.07739850  0.04020771       0.031
  -0.07901001 -0.12323974 -0.06666624       0.031
  -0.09178076 -0.05636033 -0.03104159       0.031
  -0.04940432  0.03511581 -0.01693334       0.031
  -0.06217507  0.10199522  0.01869131       0.031
  -0.02386282 -0.09864302 -0.08818265       0.031
  -0.03663357 -0.03176360 -0.05255799       0.031
  -0.02514782  0.08766147 -0.12945748       0.031
  -0.03791857  0.15454089 -0.09383283       0.031
   0.00039368 -0.04609735 -0.20070679       0.031
  -0.01237707  0.02078206 -0.16508213       0.031
   0.02999937  0.11225820 -0.15097388       0.031
   0.01722862  0.17913761 -0.11534923       0.031
   0.05554087 -0.02150063 -0.22222319       0.031
   0.04277012  0.04537879 -0.18659853       0.031
  -0.13544221  0.03846802 -0.08642467       0.031
  -0.14821296  0.10534743 -0.05080002       0.031
  -0.10990071 -0.09529081 -0.15767398       0.031
  -0.12267146 -0.02841140 -0.12204933       0.031
  -0.08029501  0.06306475 -0.10794108       0.031
  -0.09306576  0.12994416 -0.07231642       0.031
  -0.05475352 -0.07069408 -0.17919038       0.031
  -0.06752426 -0.00381467 -0.14356573       0.031
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.12500000  0.12500000  0.12500000       0.031
   0.37500000  0.12500000  0.12500000       0.031
  -0.37500000  0.12500000  0.12500000       0.031
  -0.12500000  0.12500000  0.12500000       0.031
   0.12500000  0.37500000  0.12500000       0.031
   0.37500000  0.37500000  0.12500000       0.031
  -0.37500000  0.37500000  0.12500000       0.031
  -0.12500000  0.37500000  0.12500000       0.031
   0.12500000 -0.37500000  0.12500000       0.031
   0.37500000 -0.37500000  0.12500000       0.031
  -0.37500000 -0.37500000  0.12500000       0.031
  -0.12500000 -0.37500000  0.12500000       0.031
   0.12500000 -0.12500000  0.12500000       0.031
   0.37500000 -0.12500000  0.12500000       0.031
  -0.37500000 -0.12500000  0.12500000       0.031
  -0.12500000 -0.12500000  0.12500000       0.031
   0.12500000  0.12500000  0.37500000       0.031
   0.37500000  0.12500000  0.37500000       0.031
  -0.37500000  0.12500000  0.37500000       0.031
  -0.12500000  0.12500000  0.37500000       0.031
   0.12500000  0.37500000  0.37500000       0.031
   0.37500000  0.37500000  0.37500000       0.031
  -0.37500000  0.37500000  0.37500000       0.031
  -0.12500000  0.37500000  0.37500000       0.031
   0.12500000 -0.37500000  0.37500000       0.031
   0.37500000 -0.37500000  0.37500000       0.031
  -0.37500000 -0.37500000  0.37500000       0.031
  -0.12500000 -0.37500000  0.37500000       0.031
   0.12500000 -0.12500000  0.37500000       0.031
   0.37500000 -0.12500000  0.37500000       0.031
  -0.37500000 -0.12500000  0.37500000       0.031
  -0.12500000 -0.12500000  0.37500000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.12500000  0.12500000  0.62500000
   0.37500000  0.37500000  0.87500000
   0.12500000  0.62500000  0.12500000
   0.37500000  0.87500000  0.37500000
   0.62500000  0.12500000  0.12500000
   0.87500000  0.37500000  0.37500000
   0.62500000  0.62500000  0.62500000
   0.87500000  0.87500000  0.87500000
 
 position of ions in cartesian coordinates  (Angst):
  -0.39669359  1.06078992 -1.25646363
   0.00831211  2.30770682 -1.69775477
   2.03540655  1.20905556 -0.66294704
   2.44041224  2.45597247 -1.10423818
  -0.22119302  2.09436370  0.37489166
   0.18381268  3.34128061 -0.06639949
   1.01251424  3.11729227 -1.10322786
   1.41751994  4.36420917 -1.54451901
 


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


 k-point   1 :   0.1250 0.1250 0.1250  plane waves:    1082
 k-point   2 :   0.3750 0.1250 0.1250  plane waves:    1074
 k-point   3 :  -0.3750 0.1250 0.1250  plane waves:    1070
 k-point   4 :  -0.1250 0.1250 0.1250  plane waves:    1070
 k-point   5 :   0.1250 0.3750 0.1250  plane waves:    1083
 k-point   6 :   0.3750 0.3750 0.1250  plane waves:    1070
 k-point   7 :  -0.3750 0.3750 0.1250  plane waves:    1075
 k-point   8 :  -0.1250 0.3750 0.1250  plane waves:    1081
 k-point   9 :   0.1250-0.3750 0.1250  plane waves:    1068
 k-point  10 :   0.3750-0.3750 0.1250  plane waves:    1078
 k-point  11 :  -0.3750-0.3750 0.1250  plane waves:    1074
 k-point  12 :  -0.1250-0.3750 0.1250  plane waves:    1080
 k-point  13 :   0.1250-0.1250 0.1250  plane waves:    1073
 k-point  14 :   0.3750-0.1250 0.1250  plane waves:    1079
 k-point  15 :  -0.3750-0.1250 0.1250  plane waves:    1077
 k-point  16 :  -0.1250-0.1250 0.1250  plane waves:    1074
 k-point  17 :   0.1250 0.1250 0.3750  plane waves:    1088
 k-point  18 :   0.3750 0.1250 0.3750  plane waves:    1080
 k-point  19 :  -0.3750 0.1250 0.3750  plane waves:    1081
 k-point  20 :  -0.1250 0.1250 0.3750  plane waves:    1083
 k-point  21 :   0.1250 0.3750 0.3750  plane waves:    1086
 k-point  22 :   0.3750 0.3750 0.3750  plane waves:    1077
 k-point  23 :  -0.3750 0.3750 0.3750  plane waves:    1074
 k-point  24 :  -0.1250 0.3750 0.3750  plane waves:    1078
 k-point  25 :   0.1250-0.3750 0.3750  plane waves:    1086
 k-point  26 :   0.3750-0.3750 0.3750  plane waves:    1087
 k-point  27 :  -0.3750-0.3750 0.3750  plane waves:    1086
 k-point  28 :  -0.1250-0.3750 0.3750  plane waves:    1090
 k-point  29 :   0.1250-0.1250 0.3750  plane waves:    1078
 k-point  30 :   0.3750-0.1250 0.3750  plane waves:    1077
 k-point  31 :  -0.3750-0.1250 0.3750  plane waves:    1082
 k-point  32 :  -0.1250-0.1250 0.3750  plane waves:    1084

 maximum and minimum number of plane-waves per node :      1090     1068

 maximum number of plane-waves:      1090
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    8   IZMAX=    4
   IXMIN=   -6   IYMIN=   -8   IZMIN=   -5


 serial   3D FFT for wavefunctions

 total amount of memory used by VASP MPI-rank0    45783. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2371. kBytes
   fftplans  :       2603. kBytes
   grid      :       4286. kBytes
   one-center:         24. kBytes
   wavefun   :       6499. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 15   NGZ = 11
  (NGX  = 56   NGY  = 64   NGZ  = 40)
  gives a total of   2145 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      32.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3190 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.556
 Maximum number of real-space cells 3x 2x 3
 Maximum number of reciprocal cells 3x 3x 2

    FEWALD:  cpu time    0.0005: real time    0.0005


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


    POTLOK:  cpu time    0.0153: real time    0.0153
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3728: real time    0.3728
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3906: real time    0.3906

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1196063E+03  (-0.2006097E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1579.37806372
  -Hartree energ DENC   =       -38.97680006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.67677442
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00443209
  eigenvalues    EBANDS =       284.12821919
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       119.60632359 eV

  energy without entropy =      119.61075568  energy(sigma->0) =      119.60853964


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




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


     EDDAV:  cpu time    0.4569: real time    0.4611
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4573: real time    0.4615

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.1668005E+03  (-0.1553157E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1579.37806372
  -Hartree energ DENC   =       -38.97680006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.67677442
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00621601
  eigenvalues    EBANDS =       117.32951229
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.19416723 eV

  energy without entropy =      -47.18795122  energy(sigma->0) =      -47.19105922


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




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


     EDDAV:  cpu time    0.3766: real time    0.3767
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3771: real time    0.3771

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.5911815E+01  (-0.5803115E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1579.37806372
  -Hartree energ DENC   =       -38.97680006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.67677442
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00655343
  eigenvalues    EBANDS =       111.41803425
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.10598269 eV

  energy without entropy =      -53.09942926  energy(sigma->0) =      -53.10270598


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




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


     EDDAV:  cpu time    0.3547: real time    0.3547
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3551: real time    0.3642

 eigenvalue-minimisations  :  1686
 total energy-change (2. order) :-0.5826820E-01  (-0.5817848E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1579.37806372
  -Hartree energ DENC   =       -38.97680006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.67677442
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00659940
  eigenvalues    EBANDS =       111.35981201
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.16425090 eV

  energy without entropy =      -53.15765150  energy(sigma->0) =      -53.16095120


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




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


     EDDAV:  cpu time    0.3738: real time    0.3830
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0304: real time    0.0304
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4050: real time    0.4051

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.1142803E-02  (-0.1142433E-02)
 number of electron      32.0000007 magnetization 
 augmentation part        0.9915845 magnetization 

 Broyden mixing:
  rms(total) = 0.15257E+01    rms(broyden)= 0.15256E+01
  rms(prec ) = 0.27543E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1579.37806372
  -Hartree energ DENC   =       -38.97680006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.67677442
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00660021
  eigenvalues    EBANDS =       111.35867002
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.16539370 eV

  energy without entropy =      -53.15879349  energy(sigma->0) =      -53.16209360


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




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


    POTLOK:  cpu time    0.0138: real time    0.0138
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3215: real time    0.3215
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0297: real time    0.0297
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3680: real time    0.3680

 eigenvalue-minimisations  :  1474
 total energy-change (2. order) : 0.3405105E+01  (-0.2322776E+00)
 number of electron      32.0000007 magnetization 
 augmentation part        0.9549534 magnetization 

 Broyden mixing:
  rms(total) = 0.90574E+00    rms(broyden)= 0.90573E+00
  rms(prec ) = 0.14751E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2643
  2.2643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1579.37806372
  -Hartree energ DENC   =       -53.92060199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.02410560
  PAW double counting   =      1872.34570323    -1877.71750205
  entropy T*S    EENTRO =        -0.00790493
  eigenvalues    EBANDS =       129.17810300
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.76028855 eV

  energy without entropy =      -49.75238362  energy(sigma->0) =      -49.75633609


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




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


    POTLOK:  cpu time    0.0143: real time    0.0143
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4160: real time    0.4160
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0404: real time    0.0404
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4738: real time    0.4738

 eigenvalue-minimisations  :  1588
 total energy-change (2. order) : 0.1034909E+01  (-0.2424342E+00)
 number of electron      32.0000006 magnetization 
 augmentation part        0.9161286 magnetization 

 Broyden mixing:
  rms(total) = 0.24646E+00    rms(broyden)= 0.24645E+00
  rms(prec ) = 0.26717E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3045
  1.9727  2.6364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1579.37806372
  -Hartree energ DENC   =       -72.37690917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.72956854
  PAW double counting   =      3860.89137312    -3867.04211996
  entropy T*S    EENTRO =        -0.00540638
  eigenvalues    EBANDS =       147.74030534
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.72537991 eV

  energy without entropy =      -48.71997353  energy(sigma->0) =      -48.72267672


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




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


    POTLOK:  cpu time    0.0184: real time    0.0184
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.5169: real time    0.5169
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0437: real time    0.0437
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5829: real time    0.5829

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.4061142E-02  (-0.8869975E-02)
 number of electron      32.0000006 magnetization 
 augmentation part        0.9163854 magnetization 

 Broyden mixing:
  rms(total) = 0.15261E-01    rms(broyden)= 0.15243E-01
  rms(prec ) = 0.23175E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8392
  1.1337  2.4435  1.9402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1579.37806372
  -Hartree energ DENC   =       -72.12002520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.74411786
  PAW double counting   =      4625.66658499    -4631.70547373
  entropy T*S    EENTRO =        -0.00523955
  eigenvalues    EBANDS =       147.35278599
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.72944105 eV

  energy without entropy =      -48.72420150  energy(sigma->0) =      -48.72682128


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




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


    POTLOK:  cpu time    0.0201: real time    0.0201
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5416: real time    0.5416
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6093: real time    0.6094

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3494692E-04  (-0.1366909E-03)
 number of electron      32.0000006 magnetization 
 augmentation part        0.9161485 magnetization 

 Broyden mixing:
  rms(total) = 0.78409E-02    rms(broyden)= 0.78389E-02
  rms(prec ) = 0.11424E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9106
  1.0093  1.9287  2.3521  2.3521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1579.37806372
  -Hartree energ DENC   =       -72.18231557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.74832483
  PAW double counting   =      4601.66959360    -4607.70931003
  entropy T*S    EENTRO =        -0.00527114
  eigenvalues    EBANDS =       147.41176361
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.72940611 eV

  energy without entropy =      -48.72413497  energy(sigma->0) =      -48.72677054


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




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


    POTLOK:  cpu time    0.0199: real time    0.0199
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5393: real time    0.5403
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0370: real time    0.0370
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6001: real time    0.6011

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.7994474E-05  (-0.1320732E-04)
 number of electron      32.0000006 magnetization 
 augmentation part        0.9161612 magnetization 

 Broyden mixing:
  rms(total) = 0.12750E-02    rms(broyden)= 0.12746E-02
  rms(prec ) = 0.20999E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7762
  2.4477  2.4477  1.9260  1.1087  0.9510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1579.37806372
  -Hartree energ DENC   =       -72.18578173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.74903534
  PAW double counting   =      4606.49087465    -4612.52334155
  entropy T*S    EENTRO =        -0.00529533
  eigenvalues    EBANDS =       147.40728593
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.72941410 eV

  energy without entropy =      -48.72411877  energy(sigma->0) =      -48.72676643


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




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


    POTLOK:  cpu time    0.0165: real time    0.0165
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.3973: real time    0.3973
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0299: real time    0.0299
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4470: real time    0.4470

 eigenvalue-minimisations  :  1742
 total energy-change (2. order) :-0.1287604E-05  (-0.1044798E-05)
 number of electron      32.0000006 magnetization 
 augmentation part        0.9161553 magnetization 

 Broyden mixing:
  rms(total) = 0.81965E-03    rms(broyden)= 0.81962E-03
  rms(prec ) = 0.10722E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8161
  2.5126  2.5126  1.9550  1.8407  1.0379  1.0379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1579.37806372
  -Hartree energ DENC   =       -72.18953879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.74965988
  PAW double counting   =      4609.43112728    -4615.46294123
  entropy T*S    EENTRO =        -0.00529330
  eigenvalues    EBANDS =       147.40976219
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.72941539 eV

  energy without entropy =      -48.72412209  energy(sigma->0) =      -48.72676874


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




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


    POTLOK:  cpu time    0.0144: real time    0.0144
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2819: real time    0.2819
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.2988: real time    0.2988

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.6911134E-06  (-0.5866979E-07)
 number of electron      32.0000006 magnetization 
 augmentation part        0.9161553 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1579.37806372
  -Hartree energ DENC   =       -72.19364848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.75009340
  PAW double counting   =      4607.55887444    -4613.59055901
  entropy T*S    EENTRO =        -0.00529245
  eigenvalues    EBANDS =       147.41330743
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.72941608 eV

  energy without entropy =      -48.72412363  energy(sigma->0) =      -48.72676986


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -40.4786       2 -40.4786       3 -40.4786       4 -40.4786       5 -40.4786
       6 -40.4786       7 -40.4786       8 -40.4786
 
 
 
 E-fermi :  16.6582     XC(G=0): -15.2147     alpha+bet :-24.7844

 Fermi energy:        16.6582430252

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7617      2.00000
      2      -5.7567      2.00000
      3      -2.3265      2.00000
      4      -1.0181      2.00000
      5       1.5904      2.00000
      6       1.7404      2.00000
      7       2.4391      2.00000
      8       4.5276      2.00000
      9       7.7982      2.00000
     10       7.9633      2.00000
     11       9.0691      2.00000
     12       9.5230      2.00000
     13       9.5333      2.00000
     14      14.0079      2.00000
     15      15.2963      2.00000
     16      15.3791      2.00000
     17      17.5890      0.00000
     18      18.8102      0.00000
     19      19.0583      0.00000
     20      21.2430      0.00000
     21      25.9232      0.00000
     22      26.0530      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4904      2.00000
      2      -6.3909      2.00000
      3      -4.7731      2.00000
      4      -1.2369      2.00000
      5       0.2511      2.00000
      6       1.9284      2.00000
      7       4.8935      2.00000
      8       5.2970      2.00000
      9       6.5403      2.00000
     10       8.1850      2.00000
     11       9.5682      2.00000
     12      11.2548      2.00000
     13      11.3544      2.00000
     14      11.5179      2.00000
     15      14.4939      2.00000
     16      15.0524      2.00000
     17      18.3530      0.00000
     18      18.9726      0.00000
     19      21.8027      0.00000
     20      22.3717      0.00000
     21      23.1352      0.00000
     22      25.9758      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2017      2.00000
      2      -6.8885      2.00000
      3      -3.9407      2.00000
      4      -2.7217      2.00000
      5      -0.0074      2.00000
      6       2.4239      2.00000
      7       3.9040      2.00000
      8       7.3443      2.00000
      9       8.1096      2.00000
     10       8.7142      2.00000
     11       9.4836      2.00000
     12       9.9384      2.00000
     13      11.7775      2.00000
     14      12.2396      2.00000
     15      12.3580      2.00000
     16      14.0276      2.00000
     17      20.0248      0.00000
     18      20.5802      0.00000
     19      20.6223      0.00000
     20      22.8707      0.00000
     21      23.7294      0.00000
     22      23.8018      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6665      2.00000
      2      -5.4853      2.00000
      3      -3.0743      2.00000
      4      -1.1014      2.00000
      5      -0.2536      2.00000
      6       2.9206      2.00000
      7       3.9980      2.00000
      8       4.2597      2.00000
      9       7.2148      2.00000
     10       9.0723      2.00000
     11       9.6158      2.00000
     12       9.7195      2.00000
     13      10.4073      2.00000
     14      12.2172      2.00000
     15      15.1063      2.00000
     16      15.7070      2.00000
     17      16.6755      0.80671
     18      19.3322      0.00000
     19      19.4623      0.00000
     20      21.7054      0.00000
     21      23.7933      0.00000
     22      24.6756      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6910      2.00000
      2      -8.3563      2.00000
      3      -1.5974      2.00000
      4       0.1343      2.00000
      5       1.5818      2.00000
      6       2.6748      2.00000
      7       3.2593      2.00000
      8       5.2218      2.00000
      9       5.8496      2.00000
     10       7.1059      2.00000
     11       8.0782      2.00000
     12       9.0813      2.00000
     13      10.1158      2.00000
     14      12.6829      2.00000
     15      16.0233      2.00000
     16      17.4152      0.00000
     17      18.0143      0.00000
     18      19.0069      0.00000
     19      21.5137      0.00000
     20      21.9530      0.00000
     21      22.5502      0.00000
     22      24.1251      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3903      2.00000
      2      -7.2574      2.00000
      3      -5.5085      2.00000
      4      -3.7401      2.00000
      5       4.1428      2.00000
      6       4.3953      2.00000
      7       5.6367      2.00000
      8       5.6475      2.00000
      9       5.7483      2.00000
     10       6.7469      2.00000
     11       8.4558      2.00000
     12      10.5004      2.00000
     13      10.8617      2.00000
     14      11.5719      2.00000
     15      14.1481      2.00000
     16      15.7617      2.00000
     17      17.9007      0.00000
     18      18.2485      0.00000
     19      18.9788      0.00000
     20      23.5035      0.00000
     21      24.0594      0.00000
     22      26.4221      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2326      2.00000
      2      -6.5777      2.00000
      3      -5.7789      2.00000
      4      -4.9312      2.00000
      5       3.5606      2.00000
      6       4.0519      2.00000
      7       5.7190      2.00000
      8       6.0785      2.00000
      9       7.2309      2.00000
     10       8.1497      2.00000
     11       8.5154      2.00000
     12      10.2988      2.00000
     13      11.6857      2.00000
     14      12.5440      2.00000
     15      12.5967      2.00000
     16      12.8135      2.00000
     17      17.7590      0.00000
     18      19.7075      0.00000
     19      19.9585      0.00000
     20      21.8996      0.00000
     21      23.5767      0.00000
     22      25.3872      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6387      2.00000
      2      -8.1337      2.00000
      3      -2.0027      2.00000
      4      -1.7202      2.00000
      5       3.1623      2.00000
      6       3.3120      2.00000
      7       3.5472      2.00000
      8       4.5439      2.00000
      9       6.2711      2.00000
     10       6.3937      2.00000
     11       9.0876      2.00000
     12      10.7046      2.00000
     13      10.8913      2.00000
     14      12.7165      2.00000
     15      13.4812      2.00000
     16      15.5873      2.00000
     17      18.0494      0.00000
     18      19.8539      0.00000
     19      21.3465      0.00000
     20      21.9043      0.00000
     21      22.7471      0.00000
     22      25.3119      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0851      2.00000
      2      -7.6931      2.00000
      3      -1.4114      2.00000
      4      -0.1922      2.00000
      5       1.3316      2.00000
      6       1.7139      2.00000
      7       3.7653      2.00000
      8       5.0181      2.00000
      9       5.5782      2.00000
     10       7.2569      2.00000
     11       9.5619      2.00000
     12       9.6571      2.00000
     13      10.2329      2.00000
     14      11.3729      2.00000
     15      16.0548      2.00000
     16      17.3418      0.00000
     17      17.4359      0.00000
     18      19.7272      0.00000
     19      21.9869      0.00000
     20      22.7017      0.00000
     21      24.0881      0.00000
     22      24.8482      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.9102      2.00000
      2      -6.3776      2.00000
      3      -5.4939      2.00000
      4      -3.7729      2.00000
      5       2.1607      2.00000
      6       4.9751      2.00000
      7       5.0355      2.00000
      8       5.8782      2.00000
      9       6.9449      2.00000
     10       8.0295      2.00000
     11       8.3004      2.00000
     12       8.9893      2.00000
     13      10.4178      2.00000
     14      11.9368      2.00000
     15      14.2979      2.00000
     16      16.0593      2.00000
     17      17.7440      0.00000
     18      20.2967      0.00000
     19      20.3808      0.00000
     20      22.8089      0.00000
     21      24.6321      0.00000
     22      24.7933      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3666      2.00000
      2      -6.4365      2.00000
      3      -6.3560      2.00000
      4      -3.8036      2.00000
      5       2.9059      2.00000
      6       3.4654      2.00000
      7       4.3510      2.00000
      8       7.1753      2.00000
      9       7.9244      2.00000
     10       8.3446      2.00000
     11       9.0311      2.00000
     12      10.1741      2.00000
     13      10.8961      2.00000
     14      11.5969      2.00000
     15      12.5293      2.00000
     16      14.1635      2.00000
     17      17.5859      0.00000
     18      20.7082      0.00000
     19      21.3357      0.00000
     20      21.4742      0.00000
     21      24.9536      0.00000
     22      24.9780      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9066      2.00000
      2      -7.6854      2.00000
      3      -2.8534      2.00000
      4      -0.2281      2.00000
      5       2.1394      2.00000
      6       3.1164      2.00000
      7       3.7140      2.00000
      8       4.1018      2.00000
      9       5.0201      2.00000
     10       7.4583      2.00000
     11       9.5820      2.00000
     12      11.7617      2.00000
     13      11.7815      2.00000
     14      12.1085      2.00000
     15      13.8378      2.00000
     16      14.1751      2.00000
     17      16.4317      1.99864
     18      22.0810      0.00000
     19      22.2260      0.00000
     20      22.6349      0.00000
     21      23.9848      0.00000
     22      24.1619      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8924      2.00000
      2      -4.8356      2.00000
      3      -2.2672      2.00000
      4      -2.2444      2.00000
      5       1.3115      2.00000
      6       1.4083      2.00000
      7       3.8025      2.00000
      8       3.9118      2.00000
      9       6.5722      2.00000
     10       8.5321      2.00000
     11       9.4021      2.00000
     12       9.6768      2.00000
     13      11.3366      2.00000
     14      12.3949      2.00000
     15      15.1903      2.00000
     16      15.3024      2.00000
     17      17.5070      0.00000
     18      18.6006      0.00000
     19      20.8289      0.00000
     20      22.5283      0.00000
     21      25.9252      0.00000
     22      26.2394      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.6625      2.00000
      2      -6.3871      2.00000
      3      -3.5472      2.00000
      4      -1.4226      2.00000
      5      -1.2859      2.00000
      6       1.9628      2.00000
      7       5.6255      2.00000
      8       5.7924      2.00000
      9       6.2678      2.00000
     10       7.4317      2.00000
     11       9.1690      2.00000
     12      10.7103      2.00000
     13      11.4461      2.00000
     14      12.3916      2.00000
     15      14.5037      2.00000
     16      15.4971      2.00000
     17      19.2554      0.00000
     18      21.0990      0.00000
     19      21.3223      0.00000
     20      22.4893      0.00000
     21      22.9706      0.00000
     22      23.9708      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2465      2.00000
      2      -7.1050      2.00000
      3      -3.6355      2.00000
      4      -1.1819      2.00000
      5      -0.4223      2.00000
      6       0.2385      2.00000
      7       5.0947      2.00000
      8       5.8566      2.00000
      9       8.7543      2.00000
     10       8.8086      2.00000
     11       9.4065      2.00000
     12      11.3419      2.00000
     13      11.3680      2.00000
     14      11.6016      2.00000
     15      11.8448      2.00000
     16      15.0109      2.00000
     17      19.4443      0.00000
     18      20.4028      0.00000
     19      22.7525      0.00000
     20      23.3559      0.00000
     21      23.9190      0.00000
     22      24.1677      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7556      2.00000
      2      -4.8655      2.00000
      3      -3.3502      2.00000
      4      -1.9181      2.00000
      5       1.1188      2.00000
      6       2.4567      2.00000
      7       3.0366      2.00000
      8       4.9575      2.00000
      9       5.4779      2.00000
     10       9.2350      2.00000
     11      10.2299      2.00000
     12      10.7136      2.00000
     13      11.1895      2.00000
     14      12.6088      2.00000
     15      13.8478      2.00000
     16      15.4294      2.00000
     17      16.6140      1.46881
     18      18.9684      0.00000
     19      19.5457      0.00000
     20      23.4301      0.00000
     21      24.9853      0.00000
     22      25.1590      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4214      2.00000
      2      -4.5276      2.00000
      3      -3.8418      2.00000
      4       0.4080      2.00000
      5       1.6175      2.00000
      6       1.8749      2.00000
      7       3.0413      2.00000
      8       3.6818      2.00000
      9       4.5644      2.00000
     10       5.9477      2.00000
     11       6.2429      2.00000
     12       6.6280      2.00000
     13       9.2003      2.00000
     14      11.2236      2.00000
     15      12.2253      2.00000
     16      16.8885      0.00113
     17      16.9155      0.00027
     18      17.3985      0.00000
     19      23.0287      0.00000
     20      25.3097      0.00000
     21      25.9772      0.00000
     22      26.4563      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4160      2.00000
      2      -4.1850      2.00000
      3      -3.3900      2.00000
      4      -1.8743      2.00000
      5      -0.0115      2.00000
      6       0.8745      2.00000
      7       3.0737      2.00000
      8       3.7902      2.00000
      9       4.5614      2.00000
     10       5.1684      2.00000
     11       5.4425      2.00000
     12       6.4066      2.00000
     13      11.1299      2.00000
     14      13.7373      2.00000
     15      15.9291      2.00000
     16      16.9271      0.00014
     17      18.4518      0.00000
     18      19.3890      0.00000
     19      22.1747      0.00000
     20      25.1991      0.00000
     21      25.9666      0.00000
     22      26.2783      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.4033      2.00000
      2      -5.1608      2.00000
      3      -4.2356      2.00000
      4      -2.1356      2.00000
      5       0.0941      2.00000
      6       1.4057      2.00000
      7       3.1910      2.00000
      8       3.4474      2.00000
      9       4.4024      2.00000
     10       5.0129      2.00000
     11       6.7353      2.00000
     12       7.4591      2.00000
     13      12.0120      2.00000
     14      12.3929      2.00000
     15      15.3797      2.00000
     16      16.4272      1.99892
     17      18.6469      0.00000
     18      20.3793      0.00000
     19      21.6861      0.00000
     20      22.7660      0.00000
     21      23.8661      0.00000
     22      26.6917      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0896      2.00000
      2      -4.5431      2.00000
      3      -3.9387      2.00000
      4      -2.0125      2.00000
      5       2.1020      2.00000
      6       2.8803      2.00000
      7       3.0563      2.00000
      8       3.7706      2.00000
      9       5.8722      2.00000
     10       6.4956      2.00000
     11       6.6443      2.00000
     12       7.3797      2.00000
     13       7.9962      2.00000
     14      10.2977      2.00000
     15      13.4279      2.00000
     16      15.3169      2.00000
     17      17.3976      0.00000
     18      17.6619      0.00000
     19      21.0676      0.00000
     20      23.4853      0.00000
     21      25.5365      0.00000
     22      28.4083      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.1408      2.00000
      2      -6.7615      2.00000
      3      -3.5263      2.00000
      4       0.0626      2.00000
      5       2.0470      2.00000
      6       2.7868      2.00000
      7       2.8017      2.00000
      8       3.4089      2.00000
      9       4.2387      2.00000
     10       5.1913      2.00000
     11       6.4450      2.00000
     12       9.0117      2.00000
     13       9.1822      2.00000
     14      11.8994      2.00000
     15      12.5838      2.00000
     16      14.3389      2.00000
     17      16.9215      0.00020
     18      20.2987      0.00000
     19      21.5484      0.00000
     20      22.9182      0.00000
     21      25.0035      0.00000
     22      26.9115      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.1027      2.00000
      2      -6.0282      2.00000
      3      -2.3866      2.00000
      4      -1.5118      2.00000
      5      -1.3471      2.00000
      6      -0.2742      2.00000
      7       2.2603      2.00000
      8       2.3142      2.00000
      9       5.8259      2.00000
     10       7.1448      2.00000
     11       7.4269      2.00000
     12       7.8875      2.00000
     13      12.7588      2.00000
     14      13.0720      2.00000
     15      14.9341      2.00000
     16      16.4391      1.99806
     17      16.9540      0.00003
     18      18.6363      0.00000
     19      20.6645      0.00000
     20      23.8431      0.00000
     21      24.2219      0.00000
     22      24.7169      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.2462      2.00000
      2      -4.7678      2.00000
      3      -4.4767      2.00000
      4      -3.8230      2.00000
      5      -1.3345      2.00000
      6       0.6308      2.00000
      7       1.8578      2.00000
      8       4.9808      2.00000
      9       6.5329      2.00000
     10       7.0653      2.00000
     11       7.0690      2.00000
     12       8.3395      2.00000
     13      12.4298      2.00000
     14      12.7838      2.00000
     15      15.2253      2.00000
     16      15.5406      2.00000
     17      16.6058      1.54132
     18      17.6436      0.00000
     19      21.8685      0.00000
     20      22.4470      0.00000
     21      22.9089      0.00000
     22      25.4770      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.8573      2.00000
      2      -6.2769      2.00000
      3      -4.3753      2.00000
      4      -0.7976      2.00000
      5       0.2121      2.00000
      6       1.0512      2.00000
      7       5.7141      2.00000
      8       5.7428      2.00000
      9       6.0752      2.00000
     10       6.2144      2.00000
     11       7.2596      2.00000
     12       8.2117      2.00000
     13       8.3626      2.00000
     14       9.3317      2.00000
     15      12.9501      2.00000
     16      13.1828      2.00000
     17      18.8885      0.00000
     18      18.9407      0.00000
     19      20.5303      0.00000
     20      21.7099      0.00000
     21      25.8163      0.00000
     22      26.5703      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2113      2.00000
      2      -4.9523      2.00000
      3      -2.4336      2.00000
      4      -1.9394      2.00000
      5       1.3419      2.00000
      6       1.4512      2.00000
      7       3.3979      2.00000
      8       3.8570      2.00000
      9       4.4452      2.00000
     10       5.0891      2.00000
     11       6.4395      2.00000
     12       9.7080      2.00000
     13      10.8279      2.00000
     14      11.9785      2.00000
     15      12.4652      2.00000
     16      13.8830      2.00000
     17      17.3170      0.00000
     18      20.1494      0.00000
     19      20.6285      0.00000
     20      22.8956      0.00000
     21      24.3700      0.00000
     22      27.3973      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.3275      2.00000
      2      -3.8996      2.00000
      3      -2.8990      2.00000
      4      -1.0108      2.00000
      5      -0.2808      2.00000
      6      -0.1994      2.00000
      7       0.7203      2.00000
      8       0.7267      2.00000
      9       5.1925      2.00000
     10       5.8065      2.00000
     11       8.5741      2.00000
     12       9.8721      2.00000
     13      12.4133      2.00000
     14      14.2719      2.00000
     15      16.1063      2.00000
     16      17.2043      0.00000
     17      17.3221      0.00000
     18      17.5019      0.00000
     19      21.4727      0.00000
     20      22.0884      0.00000
     21      22.8422      0.00000
     22      24.0516      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.0104      2.00000
      2      -5.3908      2.00000
      3      -3.2197      2.00000
      4      -1.9726      2.00000
      5      -1.4040      2.00000
      6      -0.8985      2.00000
      7       2.9635      2.00000
      8       3.0520      2.00000
      9       4.6867      2.00000
     10       5.9879      2.00000
     11       9.5098      2.00000
     12       9.5493      2.00000
     13      13.7453      2.00000
     14      13.8511      2.00000
     15      13.8834      2.00000
     16      14.6442      2.00000
     17      16.1442      2.00000
     18      19.9168      0.00000
     19      21.1218      0.00000
     20      22.1515      0.00000
     21      22.9921      0.00000
     22      24.9164      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.7871      2.00000
      2      -4.7200      2.00000
      3      -3.6616      2.00000
      4      -2.4516      2.00000
      5       0.3087      2.00000
      6       1.6041      2.00000
      7       2.5620      2.00000
      8       6.6593      2.00000
      9       6.7125      2.00000
     10       7.2776      2.00000
     11       7.6023      2.00000
     12       7.6093      2.00000
     13      10.0287      2.00000
     14      10.7109      2.00000
     15      11.3377      2.00000
     16      11.8551      2.00000
     17      16.2956      2.00000
     18      22.6854      0.00000
     19      22.7624      0.00000
     20      22.9308      0.00000
     21      24.4445      0.00000
     22      25.2400      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7760      2.00000
      2      -3.3115      2.00000
      3      -2.2476      2.00000
      4      -1.2612      2.00000
      5      -0.8128      2.00000
      6       0.8806      2.00000
      7       3.9826      2.00000
      8       4.5308      2.00000
      9       5.1169      2.00000
     10       5.6443      2.00000
     11       5.8182      2.00000
     12       7.3892      2.00000
     13      10.1070      2.00000
     14      11.4402      2.00000
     15      12.5731      2.00000
     16      15.3098      2.00000
     17      16.4239      1.99908
     18      19.9384      0.00000
     19      21.9232      0.00000
     20      24.8471      0.00000
     21      24.9706      0.00000
     22      28.0453      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.8176      2.00000
      2      -3.5733      2.00000
      3      -2.3528      2.00000
      4      -1.4831      2.00000
      5      -0.6665      2.00000
      6       1.5994      2.00000
      7       1.9486      2.00000
      8       2.4586      2.00000
      9       2.6633      2.00000
     10       3.6318      2.00000
     11       7.7185      2.00000
     12       8.8067      2.00000
     13      10.8595      2.00000
     14      14.4923      2.00000
     15      15.8534      2.00000
     16      17.4143      0.00000
     17      18.4674      0.00000
     18      21.1261      0.00000
     19      21.9349      0.00000
     20      23.6404      0.00000
     21      23.6988      0.00000
     22      25.7599      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.6592      2.00000
      2      -5.6504      2.00000
      3      -3.3755      2.00000
      4      -0.5419      2.00000
      5       0.9479      2.00000
      6       1.0282      2.00000
      7       1.3110      2.00000
      8       2.1943      2.00000
      9       3.0224      2.00000
     10       4.8623      2.00000
     11       7.3681      2.00000
     12       9.4972      2.00000
     13      12.5142      2.00000
     14      12.5824      2.00000
     15      14.8617      2.00000
     16      16.1299      2.00000
     17      19.5195      0.00000
     18      19.9443      0.00000
     19      23.3440      0.00000
     20      23.4305      0.00000
     21      23.5566      0.00000
     22      24.9462      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.3989      2.00000
      2      -3.9201      2.00000
      3      -2.8885      2.00000
      4      -1.8829      2.00000
      5      -0.6441      2.00000
      6       1.2405      2.00000
      7       3.9888      2.00000
      8       5.5353      2.00000
      9       6.1163      2.00000
     10       6.3505      2.00000
     11       7.0525      2.00000
     12       8.0594      2.00000
     13       8.4345      2.00000
     14       9.1483      2.00000
     15      13.0113      2.00000
     16      14.5529      2.00000
     17      16.7516      0.18669
     18      19.4065      0.00000
     19      22.1065      0.00000
     20      23.8732      0.00000
     21      26.7970      0.00000
     22      27.2113      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
  9.159  12.156   0.000   0.000  -0.003  -0.002  -0.001   0.011
 12.156  16.131   0.000   0.000  -0.004  -0.003  -0.001   0.015
  0.000   0.000  -3.388  -0.002  -0.004   6.619   0.004   0.007
  0.000   0.000  -0.002  -3.387   0.003   0.004   6.616  -0.005
 -0.003  -0.004  -0.004   0.003  -3.392   0.007  -0.005   6.626
 -0.002  -0.003   6.619   0.004   0.007 -15.006  -0.007  -0.011
 -0.001  -0.001   0.004   6.616  -0.005  -0.007 -15.000   0.008
  0.011   0.015   0.007  -0.005   6.626  -0.011   0.008 -15.023
 total augmentation occupancy for first ion, spin component:           1
 10.373  -5.124   0.290   0.113  -0.404   0.046   0.021  -0.070
 -5.124   2.704  -0.167  -0.062   0.256  -0.024  -0.012   0.040
  0.290  -0.167   1.882  -0.005   0.086   0.171   0.003   0.019
  0.113  -0.062  -0.005   1.867  -0.123   0.003   0.149  -0.021
 -0.404   0.256   0.086  -0.123   1.776   0.020  -0.021   0.180
  0.046  -0.024   0.171   0.003   0.020   0.020   0.001   0.003
  0.021  -0.012   0.003   0.149  -0.021   0.001   0.017  -0.003
 -0.070   0.040   0.019  -0.021   0.180   0.003  -0.003   0.021


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


    CHARGE:  cpu time    0.0300: real time    0.0300
    FORLOC:  cpu time    0.0013: real time    0.0013
    FORNL :  cpu time    0.0754: real time    0.0754
    STRESS:  cpu time    0.1819: real time    0.1819
    FORCOR:  cpu time    0.0145: real time    0.0145
    FORHAR:  cpu time    0.0033: real time    0.0033
    MIXING:  cpu time    0.0005: real time    0.0005
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   162.51357   162.51357   162.51357
  Ewald    -514.14287  -521.19026  -544.04775   109.14339    52.35704  -112.39252
  Hartree    20.81207    24.47328    26.90955    21.00124    10.85651   -19.74609
  E(xc)    -129.90690  -130.17137  -130.46508     0.27266     0.23283    -0.34883
  Local     -18.59565   -18.69953     3.76931  -113.83049   -53.99332   116.17071
  n-local   -29.86665   -36.65706   -42.92360     2.03484    -0.27812     0.45525
  augment    -4.01264    -3.95065    -3.93286    -0.14749    -0.05833     0.13666
  Kinetic   519.47014   581.00573   638.44127   -23.18818    -1.93976    15.92718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.27107    57.32371   110.26440    -4.71403     7.17685     0.20235
  in kB     310.57859  2838.99297  5460.91441  -233.46543   355.43823    10.02168
  external pressure =     2870.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       32.35
      direct lattice vectors                 reciprocal lattice vectors
    -0.847391729  2.941810492  1.191074460    -0.051082998  0.267517651  0.142498613
     3.665807395  1.171194211 -0.884602931     0.220588766  0.098386910 -0.086065609
    -1.198392875  0.874662924 -2.071636109    -0.123562783  0.111795740 -0.364030946

  length of vectors
     3.284962721  3.948716510  2.548108491     0.307377652  0.256411148  0.400355565


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.253E+02 0.186E+02 0.622E+01   0.294E+02 -.196E+02 -.672E+01   -.198E+01 0.243E+00 0.110E+00   -.895E-04 0.710E-04 -.113E-03
   0.253E+02 -.186E+02 -.622E+01   -.294E+02 0.196E+02 0.672E+01   0.198E+01 -.243E+00 -.110E+00   0.895E-04 -.710E-04 0.113E-03
   -.253E+02 0.186E+02 0.622E+01   0.294E+02 -.196E+02 -.672E+01   -.198E+01 0.243E+00 0.110E+00   -.895E-04 0.710E-04 -.113E-03
   0.253E+02 -.186E+02 -.622E+01   -.294E+02 0.196E+02 0.672E+01   0.198E+01 -.243E+00 -.110E+00   0.895E-04 -.710E-04 0.113E-03
   -.253E+02 0.186E+02 0.622E+01   0.294E+02 -.196E+02 -.672E+01   -.198E+01 0.243E+00 0.110E+00   -.895E-04 0.710E-04 -.113E-03
   0.253E+02 -.186E+02 -.622E+01   -.294E+02 0.196E+02 0.672E+01   0.198E+01 -.243E+00 -.110E+00   0.895E-04 -.710E-04 0.113E-03
   -.253E+02 0.186E+02 0.622E+01   0.294E+02 -.196E+02 -.672E+01   -.198E+01 0.243E+00 0.110E+00   -.895E-04 0.710E-04 -.113E-03
   0.253E+02 -.186E+02 -.622E+01   -.294E+02 0.196E+02 0.672E+01   0.198E+01 -.243E+00 -.110E+00   0.895E-04 -.710E-04 0.113E-03
 -----------------------------------------------------------------------------------------------
   -.771E-12 -.585E-12 0.202E-12   -.355E-14 -.178E-13 0.178E-14   -.178E-14 -.305E-15 -.111E-15   -.356E-14 0.104E-13 0.393E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.39669      1.06079     -1.25646         2.184953     -0.753218     -0.394535
      0.00831      2.30771     -1.69775        -2.184953      0.753218      0.394535
      2.03541      1.20906     -0.66295         2.184953     -0.753218     -0.394535
      2.44041      2.45597     -1.10424        -2.184953      0.753218      0.394535
     -0.22119      2.09436      0.37489         2.184953     -0.753218     -0.394535
      0.18381      3.34128     -0.06640        -2.184953      0.753218      0.394535
      1.01251      3.11729     -1.10323         2.184953     -0.753218     -0.394535
      1.41752      4.36421     -1.54452        -2.184953      0.753218      0.394535
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.72941608 eV

  energy  without entropy=      -48.72412363  energy(sigma->0) =      -48.72676986
 


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


    POTLOK:  cpu time    0.0152: real time    0.0152


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




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


    WAVPRE:  cpu time    0.0035: real time    0.0035
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0161: real time    0.0161
     LOOP+:  cpu time    5.7103: real time    5.7247


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


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3519: real time    0.3519
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0308: real time    0.0308
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3995: real time    0.3996

 eigenvalue-minimisations  :  1606
 total energy-change (2. order) : 0.4237940E+00  (-0.2847570E+02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8641037 magnetization 

 Broyden mixing:
  rms(total) = 0.76807E+00    rms(broyden)= 0.76800E+00
  rms(prec ) = 0.12676E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1594.08858981
  -Hartree energ DENC   =       -63.72510405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.24392517
  PAW double counting   =      4608.02005994    -4614.05170767
  entropy T*S    EENTRO =        -0.00710939
  eigenvalues    EBANDS =       154.58703211
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.30562138 eV

  energy without entropy =      -48.29851200  energy(sigma->0) =      -48.30206669


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




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


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3910: real time    0.3913
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0344: real time    0.0344
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4425: real time    0.4428

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1224394E-01  (-0.7523972E+00)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8654013 magnetization 

 Broyden mixing:
  rms(total) = 0.38668E+00    rms(broyden)= 0.38667E+00
  rms(prec ) = 0.66779E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8185
  0.8185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1594.08858981
  -Hartree energ DENC   =       -61.92079290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.09397611
  PAW double counting   =      5038.75267771    -5044.67347144
  entropy T*S    EENTRO =        -0.00625663
  eigenvalues    EBANDS =       152.83320722
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.29337744 eV

  energy without entropy =      -48.28712081  energy(sigma->0) =      -48.29024912


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0155: real time    0.0155
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.4587: real time    0.4587
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5206: real time    0.5206

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.2116499E+00  (-0.2709022E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8623675 magnetization 

 Broyden mixing:
  rms(total) = 0.21218E+00    rms(broyden)= 0.21218E+00
  rms(prec ) = 0.30863E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5298
  1.1228  1.9369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1594.08858981
  -Hartree energ DENC   =       -61.86449763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.09156293
  PAW double counting   =      4731.60435931    -4737.51649746
  entropy T*S    EENTRO =        -0.00520842
  eigenvalues    EBANDS =       152.98127124
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.08172752 eV

  energy without entropy =      -48.07651910  energy(sigma->0) =      -48.07912331


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0188: real time    0.0188
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.4983: real time    0.4983
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0447: real time    0.0447
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5658: real time    0.5658

 eigenvalue-minimisations  :  1598
 total energy-change (2. order) : 0.3845208E-01  (-0.1133393E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8605765 magnetization 

 Broyden mixing:
  rms(total) = 0.44066E-01    rms(broyden)= 0.44065E-01
  rms(prec ) = 0.49480E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6372
  1.0328  2.0338  1.8450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1594.08858981
  -Hartree energ DENC   =       -62.06410039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.11055852
  PAW double counting   =      4411.36451895    -4417.26877875
  entropy T*S    EENTRO =        -0.00453907
  eigenvalues    EBANDS =       153.19178280
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04327543 eV

  energy without entropy =      -48.03873637  energy(sigma->0) =      -48.04100590


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0196: real time    0.0196
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.5115: real time    0.5115
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0448: real time    0.0448
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5801: real time    0.5801

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1008159E-02  (-0.1025529E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8603526 magnetization 

 Broyden mixing:
  rms(total) = 0.11204E-01    rms(broyden)= 0.11203E-01
  rms(prec ) = 0.12937E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5361
  2.5238  1.8502  1.0550  0.7154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1594.08858981
  -Hartree energ DENC   =       -62.08470170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.11160703
  PAW double counting   =      4325.89302484    -4331.79165068
  entropy T*S    EENTRO =        -0.00450864
  eigenvalues    EBANDS =       153.20466306
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04428359 eV

  energy without entropy =      -48.03977495  energy(sigma->0) =      -48.04202927


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0195: real time    0.0195
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.5049: real time    0.5053
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0340: real time    0.0340
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5623: real time    0.5626

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) :-0.3560842E-06  (-0.6539582E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8603337 magnetization 

 Broyden mixing:
  rms(total) = 0.37285E-02    rms(broyden)= 0.37285E-02
  rms(prec ) = 0.46893E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5970
  2.5015  1.9322  0.9734  1.0285  1.5495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1594.08858981
  -Hartree energ DENC   =       -62.08677746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.11165493
  PAW double counting   =      4306.22345486    -4312.12081524
  entropy T*S    EENTRO =        -0.00450061
  eigenvalues    EBANDS =       153.20541707
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04428395 eV

  energy without entropy =      -48.03978334  energy(sigma->0) =      -48.04203365


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0149: real time    0.0149
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3491: real time    0.3491
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0307: real time    0.0307
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3978: real time    0.3978

 eigenvalue-minimisations  :  1530
 total energy-change (2. order) :-0.1459465E-05  (-0.4286595E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8603445 magnetization 

 Broyden mixing:
  rms(total) = 0.14752E-02    rms(broyden)= 0.14752E-02
  rms(prec ) = 0.18886E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6323
  2.5397  2.5397  1.8183  1.0559  1.0007  0.8397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1594.08858981
  -Hartree energ DENC   =       -62.08045079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.11102800
  PAW double counting   =      4307.45277328    -4313.34996659
  entropy T*S    EENTRO =        -0.00450694
  eigenvalues    EBANDS =       153.19955513
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04428541 eV

  energy without entropy =      -48.03977847  energy(sigma->0) =      -48.04203194


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0142: real time    0.0142
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2519: real time    0.2519
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.2686: real time    0.2686

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2343372E-06  (-0.5093519E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8603445 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1594.08858981
  -Hartree energ DENC   =       -62.07859332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.11084616
  PAW double counting   =      4307.67102461    -4313.56819349
  entropy T*S    EENTRO =        -0.00450814
  eigenvalues    EBANDS =       153.19785604
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04428564 eV

  energy without entropy =      -48.03977751  energy(sigma->0) =      -48.04203157


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -40.5301       2 -40.5301       3 -40.5301       4 -40.5301       5 -40.5301
       6 -40.5301       7 -40.5301       8 -40.5301
 
 
 
 E-fermi :  17.4381     XC(G=0): -15.2794     alpha+bet :-24.7844

 Fermi energy:        17.4381340733

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6342      2.00000
      2      -5.5459      2.00000
      3      -2.0440      2.00000
      4      -0.6830      2.00000
      5       2.2795      2.00000
      6       2.3402      2.00000
      7       3.4595      2.00000
      8       4.0646      2.00000
      9       7.0502      2.00000
     10       7.1539      2.00000
     11       8.8602      2.00000
     12       9.2594      2.00000
     13      10.5272      2.00000
     14      12.6706      2.00000
     15      14.1416      2.00000
     16      16.4421      2.00000
     17      18.8931      0.00000
     18      19.4687      0.00000
     19      20.2181      0.00000
     20      21.9755      0.00000
     21      23.7008      0.00000
     22      25.0611      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.3514      2.00000
      2      -6.1791      2.00000
      3      -4.5248      2.00000
      4      -0.8773      2.00000
      5       0.5958      2.00000
      6       2.6039      2.00000
      7       4.6029      2.00000
      8       5.5518      2.00000
      9       7.4889      2.00000
     10       7.7267      2.00000
     11       8.5126      2.00000
     12       9.9317      2.00000
     13      11.0920      2.00000
     14      12.2387      2.00000
     15      16.3937      2.00000
     16      17.1193      1.99999
     17      17.3667      1.68779
     18      19.1820      0.00000
     19      20.3558      0.00000
     20      23.4556      0.00000
     21      23.5475      0.00000
     22      23.5977      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.0381      2.00000
      2      -6.7062      2.00000
      3      -3.6515      2.00000
      4      -2.2659      2.00000
      5       0.4386      2.00000
      6       2.4751      2.00000
      7       3.4385      2.00000
      8       6.1292      2.00000
      9       8.9253      2.00000
     10       9.4216      2.00000
     11       9.7358      2.00000
     12      10.5715      2.00000
     13      11.4657      2.00000
     14      12.2882      2.00000
     15      13.7934      2.00000
     16      15.1257      2.00000
     17      18.9756      0.00000
     18      19.2557      0.00000
     19      21.2156      0.00000
     20      21.9972      0.00000
     21      22.0574      0.00000
     22      23.1071      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5302      2.00000
      2      -5.2496      2.00000
      3      -2.7780      2.00000
      4      -0.7435      2.00000
      5       0.8449      2.00000
      6       2.5778      2.00000
      7       3.0377      2.00000
      8       4.9197      2.00000
      9       6.9292      2.00000
     10       9.5502      2.00000
     11       9.8480      2.00000
     12       9.9385      2.00000
     13      10.9034      2.00000
     14      13.0619      2.00000
     15      13.5759      2.00000
     16      14.7100      2.00000
     17      18.7659      0.00000
     18      19.4399      0.00000
     19      20.1483      0.00000
     20      20.3553      0.00000
     21      22.9254      0.00000
     22      24.0132      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5370      2.00000
      2      -8.2026      2.00000
      3      -1.2419      2.00000
      4       0.4943      2.00000
      5       2.9353      2.00000
      6       3.2504      2.00000
      7       3.5887      2.00000
      8       3.8567      2.00000
      9       6.4041      2.00000
     10       7.4111      2.00000
     11       7.5977      2.00000
     12       8.5333      2.00000
     13      10.8312      2.00000
     14      11.3183      2.00000
     15      15.8780      2.00000
     16      17.1186      1.99999
     17      19.0357      0.00000
     18      19.2980      0.00000
     19      21.1832      0.00000
     20      21.9845      0.00000
     21      22.5756      0.00000
     22      24.8786      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2190      2.00000
      2      -7.0887      2.00000
      3      -5.2603      2.00000
      4      -3.4544      2.00000
      5       3.9074      2.00000
      6       5.2262      2.00000
      7       5.6758      2.00000
      8       6.0390      2.00000
      9       6.4119      2.00000
     10       8.1316      2.00000
     11       8.2844      2.00000
     12       8.8118      2.00000
     13      10.1378      2.00000
     14      10.7371      2.00000
     15      16.4505      2.00000
     16      16.8550      2.00000
     17      17.0385      2.00000
     18      18.2579      0.00000
     19      19.3103      0.00000
     20      22.6210      0.00000
     21      23.6353      0.00000
     22      24.1496      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.0444      2.00000
      2      -6.3548      2.00000
      3      -5.5566      2.00000
      4      -4.6596      2.00000
      5       2.8119      2.00000
      6       4.5069      2.00000
      7       6.3665      2.00000
      8       6.6783      2.00000
      9       7.3048      2.00000
     10       7.9662      2.00000
     11       9.2004      2.00000
     12      11.1013      2.00000
     13      11.3252      2.00000
     14      11.5843      2.00000
     15      13.3283      2.00000
     16      13.7555      2.00000
     17      17.9482      0.00000
     18      19.4483      0.00000
     19      19.8808      0.00000
     20      20.9042      0.00000
     21      21.8228      0.00000
     22      24.4301      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4793      2.00000
      2      -7.9565      2.00000
      3      -1.6514      2.00000
      4      -1.0869      2.00000
      5       2.4427      2.00000
      6       3.5526      2.00000
      7       3.5728      2.00000
      8       5.2546      2.00000
      9       6.9973      2.00000
     10       7.1262      2.00000
     11       8.4298      2.00000
     12      10.0427      2.00000
     13      11.8488      2.00000
     14      11.9728      2.00000
     15      13.5112      2.00000
     16      17.1063      2.00000
     17      17.7790      0.00000
     18      18.4966      0.00000
     19      21.2295      0.00000
     20      21.5236      0.00000
     21      22.5260      0.00000
     22      23.2639      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9599      2.00000
      2      -7.4957      2.00000
      3      -1.1172      2.00000
      4       0.3224      2.00000
      5       2.1822      2.00000
      6       2.2962      2.00000
      7       4.3337      2.00000
      8       4.5278      2.00000
      9       5.4479      2.00000
     10       6.8055      2.00000
     11       8.6509      2.00000
     12       9.0411      2.00000
     13       9.7797      2.00000
     14      13.0246      2.00000
     15      17.3566      1.75122
     16      17.5291      0.19853
     17      18.5042      0.00000
     18      18.6057      0.00000
     19      19.0140      0.00000
     20      22.9278      0.00000
     21      24.4393      0.00000
     22      24.6132      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7774      2.00000
      2      -6.1570      2.00000
      3      -5.2611      2.00000
      4      -3.4490      2.00000
      5       2.8082      2.00000
      6       5.0322      2.00000
      7       5.7551      2.00000
      8       6.1401      2.00000
      9       6.8704      2.00000
     10       7.1735      2.00000
     11       7.8933      2.00000
     12       9.1184      2.00000
     13       9.6512      2.00000
     14      12.9072      2.00000
     15      16.1097      2.00000
     16      17.5880      0.03400
     17      17.9099      0.00000
     18      17.9893      0.00000
     19      20.5589      0.00000
     20      23.0156      0.00000
     21      23.0210      0.00000
     22      25.3181      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.1861      2.00000
      2      -6.2448      2.00000
      3      -6.1183      2.00000
      4      -3.5188      2.00000
      5       3.5622      2.00000
      6       4.0801      2.00000
      7       4.1009      2.00000
      8       5.3673      2.00000
      9       7.8531      2.00000
     10       9.0210      2.00000
     11      10.4242      2.00000
     12      10.5215      2.00000
     13      11.1469      2.00000
     14      12.4891      2.00000
     15      12.9425      2.00000
     16      13.7379      2.00000
     17      16.7152      2.00000
     18      20.4044      0.00000
     19      21.6723      0.00000
     20      21.8936      0.00000
     21      23.6772      0.00000
     22      25.7241      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.7628      2.00000
      2      -7.4836      2.00000
      3      -2.4649      2.00000
      4       0.2426      2.00000
      5       2.6308      2.00000
      6       2.8963      2.00000
      7       4.1334      2.00000
      8       4.6439      2.00000
      9       4.6913      2.00000
     10       7.6108      2.00000
     11       9.2611      2.00000
     12      10.6629      2.00000
     13      11.5021      2.00000
     14      12.9722      2.00000
     15      14.9379      2.00000
     16      15.0664      2.00000
     17      15.3918      2.00000
     18      21.6024      0.00000
     19      21.8769      0.00000
     20      23.2985      0.00000
     21      23.4278      0.00000
     22      23.7731      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7748      2.00000
      2      -4.5776      2.00000
      3      -2.0006      2.00000
      4      -1.9291      2.00000
      5       1.9565      2.00000
      6       2.3109      2.00000
      7       3.7846      2.00000
      8       4.9421      2.00000
      9       5.6229      2.00000
     10       7.6734      2.00000
     11       8.3751      2.00000
     12       8.4849      2.00000
     13      12.7176      2.00000
     14      12.8921      2.00000
     15      14.7903      2.00000
     16      16.5880      2.00000
     17      17.0634      2.00000
     18      20.4010      0.00000
     19      20.7665      0.00000
     20      22.1645      0.00000
     21      24.5058      0.00000
     22      25.3180      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.5372      2.00000
      2      -6.1792      2.00000
      3      -3.2606      2.00000
      4      -1.0201      2.00000
      5      -0.8554      2.00000
      6       2.5475      2.00000
      7       5.3393      2.00000
      8       6.3606      2.00000
      9       6.3679      2.00000
     10       7.3407      2.00000
     11       7.4276      2.00000
     12       9.4264      2.00000
     13      12.0636      2.00000
     14      13.9535      2.00000
     15      16.0449      2.00000
     16      17.6731      0.00089
     17      19.3463      0.00000
     18      19.6970      0.00000
     19      20.0842      0.00000
     20      22.2269      0.00000
     21      23.0566      0.00000
     22      23.7978      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.0854      2.00000
      2      -6.9358      2.00000
      3      -3.3289      2.00000
      4      -0.7637      2.00000
      5       0.0239      2.00000
      6       0.9620      2.00000
      7       3.8408      2.00000
      8       4.8502      2.00000
      9       9.4376      2.00000
     10       9.5305      2.00000
     11       9.5978      2.00000
     12      10.2718      2.00000
     13      11.8407      2.00000
     14      13.2652      2.00000
     15      13.2687      2.00000
     16      15.4401      2.00000
     17      17.7669      0.00000
     18      19.8959      0.00000
     19      23.0554      0.00000
     20      23.5823      0.00000
     21      23.9442      0.00000
     22      24.0299      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6245      2.00000
      2      -4.6032      2.00000
      3      -3.0514      2.00000
      4      -1.5703      2.00000
      5       2.5051      2.00000
      6       2.8333      2.00000
      7       2.9914      2.00000
      8       3.7423      2.00000
      9       5.2798      2.00000
     10       9.7997      2.00000
     11       9.8040      2.00000
     12      10.1247      2.00000
     13      12.3421      2.00000
     14      13.5500      2.00000
     15      13.5554      2.00000
     16      13.9081      2.00000
     17      17.8184      0.00000
     18      19.0037      0.00000
     19      21.8020      0.00000
     20      22.1318      0.00000
     21      23.5587      0.00000
     22      24.4412      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2522      2.00000
      2      -4.2112      2.00000
      3      -3.5118      2.00000
      4       0.9369      2.00000
      5       1.5410      2.00000
      6       2.8892      2.00000
      7       3.0002      2.00000
      8       3.4084      2.00000
      9       5.0019      2.00000
     10       5.3052      2.00000
     11       5.6909      2.00000
     12       6.3334      2.00000
     13       8.8049      2.00000
     14      12.0646      2.00000
     15      12.9782      2.00000
     16      16.1791      2.00000
     17      18.4898      0.00000
     18      19.6551      0.00000
     19      21.1154      0.00000
     20      23.6471      0.00000
     21      25.1710      0.00000
     22      27.6003      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.2365      2.00000
      2      -3.5695      2.00000
      3      -3.0768      2.00000
      4      -1.5204      2.00000
      5      -1.1549      2.00000
      6       1.4104      2.00000
      7       3.5289      2.00000
      8       3.9691      2.00000
      9       4.7133      2.00000
     10       5.9746      2.00000
     11       6.0267      2.00000
     12       6.2622      2.00000
     13       9.5901      2.00000
     14      12.0706      2.00000
     15      17.2358      1.99578
     16      19.2923      0.00000
     17      19.8169      0.00000
     18      19.9300      0.00000
     19      20.5738      0.00000
     20      24.4637      0.00000
     21      25.9929      0.00000
     22      26.4543      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.1582      2.00000
      2      -4.8835      2.00000
      3      -3.6067      2.00000
      4      -1.7803      2.00000
      5      -1.0587      2.00000
      6       1.9557      2.00000
      7       2.4460      2.00000
      8       3.9774      2.00000
      9       4.4746      2.00000
     10       5.4945      2.00000
     11       7.1509      2.00000
     12       9.2190      2.00000
     13      10.6219      2.00000
     14      13.1329      2.00000
     15      13.8350      2.00000
     16      17.7696      0.00000
     17      18.0049      0.00000
     18      21.4074      0.00000
     19      21.9938      0.00000
     20      23.1825      0.00000
     21      24.4679      0.00000
     22      26.9509      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.8940      2.00000
      2      -4.1874      2.00000
      3      -3.6321      2.00000
      4      -1.3429      2.00000
      5       1.9904      2.00000
      6       2.0187      2.00000
      7       2.4990      2.00000
      8       3.9106      2.00000
      9       6.4278      2.00000
     10       6.6184      2.00000
     11       7.3153      2.00000
     12       7.4086      2.00000
     13       8.3359      2.00000
     14      10.7847      2.00000
     15      14.7473      2.00000
     16      15.0866      2.00000
     17      17.2495      1.99235
     18      17.5403      0.14865
     19      20.9750      0.00000
     20      24.0935      0.00000
     21      25.4903      0.00000
     22      26.4900      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.9300      2.00000
      2      -6.5685      2.00000
      3      -3.1705      2.00000
      4       0.8307      2.00000
      5       2.0079      2.00000
      6       2.0321      2.00000
      7       3.2855      2.00000
      8       4.2974      2.00000
      9       4.5739      2.00000
     10       5.5918      2.00000
     11       6.5579      2.00000
     12       7.0079      2.00000
     13       7.5912      2.00000
     14      12.7933      2.00000
     15      14.6377      2.00000
     16      16.2435      2.00000
     17      18.2830      0.00000
     18      18.3500      0.00000
     19      20.4307      0.00000
     20      23.4606      0.00000
     21      23.5692      0.00000
     22      27.5748      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.8794      2.00000
      2      -5.7422      2.00000
      3      -1.9657      2.00000
      4      -1.3558      2.00000
      5      -1.0550      2.00000
      6      -0.7296      2.00000
      7       2.6051      2.00000
      8       3.1087      2.00000
      9       5.1263      2.00000
     10       7.6103      2.00000
     11       7.7025      2.00000
     12       7.8705      2.00000
     13      10.7157      2.00000
     14      13.3054      2.00000
     15      17.0324      2.00000
     16      17.0347      2.00000
     17      17.5425      0.13995
     18      19.1352      0.00000
     19      19.7694      0.00000
     20      23.7949      0.00000
     21      24.0563      0.00000
     22      25.3321      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.9490      2.00000
      2      -4.1978      2.00000
      3      -3.9784      2.00000
      4      -3.5030      2.00000
      5      -2.5892      2.00000
      6       1.1154      2.00000
      7       2.3108      2.00000
      8       4.6996      2.00000
      9       5.2939      2.00000
     10       7.5245      2.00000
     11       8.7736      2.00000
     12       9.3940      2.00000
     13      11.4563      2.00000
     14      13.0009      2.00000
     15      14.8690      2.00000
     16      16.0571      2.00000
     17      16.6721      2.00000
     18      17.9223      0.00000
     19      22.0538      0.00000
     20      22.5432      0.00000
     21      23.1390      0.00000
     22      24.9256      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.6197      2.00000
      2      -6.0576      2.00000
      3      -3.9186      2.00000
      4       0.0122      2.00000
      5       0.1073      2.00000
      6       0.4009      2.00000
      7       4.6605      2.00000
      8       5.2822      2.00000
      9       6.6297      2.00000
     10       6.7570      2.00000
     11       7.7732      2.00000
     12       8.7288      2.00000
     13       9.1224      2.00000
     14       9.7036      2.00000
     15      12.0377      2.00000
     16      14.1917      2.00000
     17      19.4274      0.00000
     18      20.0363      0.00000
     19      20.6637      0.00000
     20      20.9687      0.00000
     21      23.7377      0.00000
     22      25.6654      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0607      2.00000
      2      -4.6817      2.00000
      3      -1.9712      2.00000
      4      -1.4862      2.00000
      5       1.9004      2.00000
      6       2.3993      2.00000
      7       3.0216      2.00000
      8       3.3682      2.00000
      9       3.6622      2.00000
     10       4.5406      2.00000
     11       6.2410      2.00000
     12      10.2891      2.00000
     13      10.4529      2.00000
     14      12.2874      2.00000
     15      13.8019      2.00000
     16      15.1176      2.00000
     17      17.1807      1.99973
     18      20.3796      0.00000
     19      21.1050      0.00000
     20      22.2264      0.00000
     21      23.6591      0.00000
     22      26.4721      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.1489      2.00000
      2      -3.6121      2.00000
      3      -2.6193      2.00000
      4      -0.1114      2.00000
      5      -0.0019      2.00000
      6       0.2386      2.00000
      7       0.5163      2.00000
      8       0.6343      2.00000
      9       3.3159      2.00000
     10       7.6483      2.00000
     11       7.7341      2.00000
     12      10.3049      2.00000
     13      12.1557      2.00000
     14      13.8659      2.00000
     15      16.5261      2.00000
     16      18.4595      0.00000
     17      18.5594      0.00000
     18      18.7264      0.00000
     19      19.2833      0.00000
     20      22.5360      0.00000
     21      22.9262      0.00000
     22      25.1706      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.7748      2.00000
      2      -4.9551      2.00000
      3      -2.8271      2.00000
      4      -1.8188      2.00000
      5      -1.2996      2.00000
      6      -1.2498      2.00000
      7       3.1852      2.00000
      8       3.5653      2.00000
      9       4.2904      2.00000
     10       6.1351      2.00000
     11       9.1819      2.00000
     12       9.8679      2.00000
     13      12.1177      2.00000
     14      14.4650      2.00000
     15      15.1159      2.00000
     16      16.9651      2.00000
     17      17.5819      0.04202
     18      18.9825      0.00000
     19      19.1698      0.00000
     20      23.2626      0.00000
     21      23.4572      0.00000
     22      23.8309      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6050      2.00000
      2      -4.4168      2.00000
      3      -2.9006      2.00000
      4      -2.0435      2.00000
      5      -0.9354      2.00000
      6       2.2265      2.00000
      7       3.3168      2.00000
      8       5.4515      2.00000
      9       6.5295      2.00000
     10       7.0573      2.00000
     11       7.9701      2.00000
     12       8.0169      2.00000
     13       9.0376      2.00000
     14      11.8902      2.00000
     15      11.9442      2.00000
     16      13.2298      2.00000
     17      17.7990      0.00000
     18      21.0639      0.00000
     19      22.0206      0.00000
     20      22.6936      0.00000
     21      24.3190      0.00000
     22      24.6571      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6285      2.00000
      2      -2.9505      2.00000
      3      -1.7711      2.00000
      4      -0.8433      2.00000
      5      -0.1880      2.00000
      6       1.4965      2.00000
      7       2.8698      2.00000
      8       3.1736      2.00000
      9       4.6708      2.00000
     10       5.2105      2.00000
     11       6.9493      2.00000
     12       8.2924      2.00000
     13      10.8659      2.00000
     14      11.4458      2.00000
     15      12.4356      2.00000
     16      15.2668      2.00000
     17      17.8262      0.00000
     18      21.0194      0.00000
     19      21.7507      0.00000
     20      24.7473      0.00000
     21      25.6407      0.00000
     22      25.7120      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.6584      2.00000
      2      -3.2955      2.00000
      3      -1.3093      2.00000
      4      -1.0175      2.00000
      5      -0.6685      2.00000
      6       0.6273      2.00000
      7       1.8187      2.00000
      8       2.3282      2.00000
      9       2.5944      2.00000
     10       4.8723      2.00000
     11       7.4787      2.00000
     12       9.3157      2.00000
     13      10.7186      2.00000
     14      12.3805      2.00000
     15      17.6226      0.00909
     16      18.9771      0.00000
     17      19.0954      0.00000
     18      22.2080      0.00000
     19      22.4248      0.00000
     20      22.8869      0.00000
     21      23.0256      0.00000
     22      26.4920      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.4338      2.00000
      2      -5.3589      2.00000
      3      -2.8742      2.00000
      4       0.0229      2.00000
      5       0.0687      2.00000
      6       1.2392      2.00000
      7       1.3026      2.00000
      8       2.2961      2.00000
      9       2.9217      2.00000
     10       5.5519      2.00000
     11       7.8138      2.00000
     12       9.7307      2.00000
     13      11.1223      2.00000
     14      13.7976      2.00000
     15      14.0588      2.00000
     16      18.7505      0.00000
     17      19.3838      0.00000
     18      19.8338      0.00000
     19      23.2400      0.00000
     20      23.3136      0.00000
     21      24.7084      0.00000
     22      25.5573      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2223      2.00000
      2      -3.5671      2.00000
      3      -2.0383      2.00000
      4      -1.4821      2.00000
      5      -0.1828      2.00000
      6      -0.1747      2.00000
      7       4.0463      2.00000
      8       5.0807      2.00000
      9       6.4295      2.00000
     10       6.8449      2.00000
     11       7.1792      2.00000
     12       7.8024      2.00000
     13       8.1572      2.00000
     14       9.7205      2.00000
     15      14.5084      2.00000
     16      16.1367      2.00000
     17      16.5524      2.00000
     18      18.6478      0.00000
     19      21.6866      0.00000
     20      24.7321      0.00000
     21      27.1017      0.00000
     22      27.6681      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
  9.158  12.154  -0.001  -0.000   0.000   0.002   0.001  -0.002
 12.154  16.129  -0.001  -0.000   0.000   0.003   0.001  -0.003
 -0.001  -0.001  -3.394  -0.002   0.001   6.633   0.004  -0.001
 -0.000  -0.000  -0.002  -3.389   0.002   0.004   6.624  -0.003
  0.000   0.000   0.001   0.002  -3.399  -0.001  -0.003   6.643
  0.002   0.003   6.633   0.004  -0.001 -15.038  -0.009   0.001
  0.001   0.001   0.004   6.624  -0.003  -0.009 -15.025   0.006
 -0.002  -0.003  -0.001  -0.003   6.643   0.001   0.006 -15.059
 total augmentation occupancy for first ion, spin component:           1
  9.892  -4.846   0.169  -0.067   0.295   0.030  -0.007   0.032
 -4.846   2.564  -0.111   0.040  -0.147  -0.017   0.003  -0.012
  0.169  -0.111   1.880  -0.106  -0.088   0.171  -0.006  -0.010
 -0.067   0.040  -0.106   1.615  -0.003  -0.005   0.118  -0.006
  0.295  -0.147  -0.088  -0.003   1.847  -0.010  -0.006   0.190
  0.030  -0.017   0.171  -0.005  -0.010   0.019   0.000  -0.001
 -0.007   0.003  -0.006   0.118  -0.006   0.000   0.014  -0.001
  0.032  -0.012  -0.010  -0.006   0.190  -0.001  -0.001   0.022


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


    CHARGE:  cpu time    0.0299: real time    0.0299
    FORLOC:  cpu time    0.0013: real time    0.0013
    FORNL :  cpu time    0.0747: real time    0.0747
    STRESS:  cpu time    0.1816: real time    0.1816
    FORCOR:  cpu time    0.0143: real time    0.0143
    FORHAR:  cpu time    0.0033: real time    0.0033
    MIXING:  cpu time    0.0005: real time    0.0005
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   162.51357   162.51357   162.51357
  Ewald    -443.48606  -505.95377  -644.65140   -23.34389     9.01779   -44.08673
  Hartree    27.21977    23.66999    11.18986     0.00508     4.09071    -8.77520
  E(xc)    -129.04059  -129.42131  -129.70232    -0.00527     0.20639    -0.19774
  Local     -82.77635   -30.53328    99.08629    17.75732    -9.33489    46.68591
  n-local   -25.39855   -34.68544   -37.71732    -0.25590     1.37534    -0.54293
  augment    -3.80738    -3.68106    -3.46563     0.05515    -0.01809     0.04890
  Kinetic   511.07498   574.01647   633.62058     0.51131    -6.40545     8.45003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      16.29937    55.92518    90.87363    -5.27621    -1.06820     1.58225
  in kB     807.23678  2769.72973  4500.57426  -261.30761   -52.90342    78.36173
  external pressure =     2692.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       32.35
      direct lattice vectors                 reciprocal lattice vectors
    -0.847391729  2.941810492  1.191074460    -0.051082998  0.267517651  0.142498613
     3.665807395  1.171194211 -0.884602931     0.220588766  0.098386910 -0.086065609
    -1.198392875  0.874662924 -2.071636109    -0.123562783  0.111795740 -0.364030946

  length of vectors
     3.284962721  3.948716510  2.548108491     0.307377652  0.256411148  0.400355565


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.844E+01 0.160E+02 -.383E+01   -.101E+02 -.147E+02 0.406E+01   -.211E+01 0.187E+01 -.190E-01   -.810E-03 0.161E-03 0.289E-03
   -.844E+01 -.160E+02 0.383E+01   0.101E+02 0.147E+02 -.406E+01   0.211E+01 -.187E+01 0.190E-01   0.810E-03 -.161E-03 -.289E-03
   0.844E+01 0.160E+02 -.383E+01   -.101E+02 -.147E+02 0.406E+01   -.211E+01 0.187E+01 -.190E-01   -.810E-03 0.161E-03 0.289E-03
   -.844E+01 -.160E+02 0.383E+01   0.101E+02 0.147E+02 -.406E+01   0.211E+01 -.187E+01 0.190E-01   0.810E-03 -.161E-03 -.289E-03
   0.844E+01 0.160E+02 -.383E+01   -.101E+02 -.147E+02 0.406E+01   -.211E+01 0.187E+01 -.190E-01   -.810E-03 0.161E-03 0.289E-03
   -.844E+01 -.160E+02 0.383E+01   0.101E+02 0.147E+02 -.406E+01   0.211E+01 -.187E+01 0.190E-01   0.810E-03 -.161E-03 -.289E-03
   0.844E+01 0.160E+02 -.383E+01   -.101E+02 -.147E+02 0.406E+01   -.211E+01 0.187E+01 -.190E-01   -.810E-03 0.161E-03 0.289E-03
   -.844E+01 -.160E+02 0.383E+01   0.101E+02 0.147E+02 -.406E+01   0.211E+01 -.187E+01 0.190E-01   0.810E-03 -.161E-03 -.289E-03
 -----------------------------------------------------------------------------------------------
   -.270E-12 -.876E-12 0.510E-12   0.409E-13 0.231E-13 0.178E-13   0.000E+00 0.155E-14 -.694E-17   -.297E-14 0.114E-14 0.543E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.29129      1.02445     -1.27550        -3.739698      3.174626      0.209899
     -0.09710      2.34404     -1.67872         3.739698     -3.174626     -0.209899
      2.14081      1.17272     -0.68198        -3.739698      3.174626      0.209899
      2.33500      2.49231     -1.08520         3.739698     -3.174626     -0.209899
     -0.11579      2.05803      0.35586        -3.739698      3.174626      0.209899
      0.07840      3.37762     -0.04737         3.739698     -3.174626     -0.209899
      1.11792      3.08096     -1.12226        -3.739698      3.174626      0.209899
      1.31211      4.40055     -1.52549         3.739698     -3.174626     -0.209899
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.04428564 eV

  energy  without entropy=      -48.03977751  energy(sigma->0) =      -48.04203157
 
 d Force =-0.9934220E+00[-0.411E+01, 0.212E+01]  d Energy =-0.6851304E+00-0.308E+00
 d Force = 0.1335927E+02[-0.484E+01, 0.316E+02]  d Ewald  = 0.1471053E+02-0.135E+01


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


    POTLOK:  cpu time    0.0150: real time    0.0150


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


 Steepest descent step on ions:
 trial-energy change:    0.685130  1 .order    0.993422   -2.121526    4.108370
  (g-gl).g = 0.212E+01      g.g   = 0.212E+01  gl.gl    = 0.000E+00
 g(Force)  = 0.212E+01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.41249  (harmonic =   0.34054) maximal distance =0.04348023
 next E    =   -49.188613   (d E  =  -0.45920)


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


    WAVPRE:  cpu time    0.0034: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0161: real time    0.0161
     LOOP+:  cpu time    4.0809: real time    4.0816


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


    POTLOK:  cpu time    0.0138: real time    0.0138
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3498: real time    0.3498
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0295: real time    0.0295
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3960: real time    0.3960

 eigenvalue-minimisations  :  1588
 total energy-change (2. order) :-0.1204512E+01  (-0.1002012E+02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9006644 magnetization 

 Broyden mixing:
  rms(total) = 0.35477E+00    rms(broyden)= 0.35470E+00
  rms(prec ) = 0.67843E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.78223923
  -Hartree energ DENC   =       -63.81013040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.19728320
  PAW double counting   =      4307.42116603    -4313.31838844
  entropy T*S    EENTRO =        -0.00906285
  eigenvalues    EBANDS =       149.33670244
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.24879695 eV

  energy without entropy =      -49.23973410  energy(sigma->0) =      -49.24426553


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0139: real time    0.0139
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4006: real time    0.4006
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0361: real time    0.0361
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4536: real time    0.4537

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) : 0.1282246E-01  (-0.2366441E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8951765 magnetization 

 Broyden mixing:
  rms(total) = 0.19097E+00    rms(broyden)= 0.19096E+00
  rms(prec ) = 0.38693E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2386
  1.2386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.78223923
  -Hartree energ DENC   =       -64.87055293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.27063152
  PAW double counting   =      4482.28726917    -4488.19933057
  entropy T*S    EENTRO =        -0.00964263
  eigenvalues    EBANDS =       150.35201785
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.23597450 eV

  energy without entropy =      -49.22633187  energy(sigma->0) =      -49.23115318


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




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


    POTLOK:  cpu time    0.0165: real time    0.0165
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.4668: real time    0.4669
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5291: real time    0.5292

 eigenvalue-minimisations  :  1622
 total energy-change (2. order) : 0.9804482E-01  (-0.1810322E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8900131 magnetization 

 Broyden mixing:
  rms(total) = 0.32074E-01    rms(broyden)= 0.32071E-01
  rms(prec ) = 0.48331E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5001
  1.0382  1.9620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.78223923
  -Hartree energ DENC   =       -66.25290346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.36795620
  PAW double counting   =      4442.15441570    -4448.10622090
  entropy T*S    EENTRO =        -0.00819286
  eigenvalues    EBANDS =       151.77338256
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.13792967 eV

  energy without entropy =      -49.12973682  energy(sigma->0) =      -49.13383325


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0188: real time    0.0188
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5266: real time    0.5266
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0438: real time    0.0438
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5932: real time    0.5932

 eigenvalue-minimisations  :  1706
 total energy-change (2. order) :-0.1694287E-02  (-0.2281763E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8894898 magnetization 

 Broyden mixing:
  rms(total) = 0.20465E-01    rms(broyden)= 0.20465E-01
  rms(prec ) = 0.26276E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4286
  1.8801  0.9251  1.4806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.78223923
  -Hartree energ DENC   =       -66.30309299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.37039224
  PAW double counting   =      4430.89960743    -4436.84925793
  entropy T*S    EENTRO =        -0.00820377
  eigenvalues    EBANDS =       151.81729798
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.13962396 eV

  energy without entropy =      -49.13142019  energy(sigma->0) =      -49.13552208


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0195: real time    0.0195
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.5198: real time    0.5198
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0415: real time    0.0504
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5850: real time    0.5940

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.5005272E-04  (-0.2922644E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8896616 magnetization 

 Broyden mixing:
  rms(total) = 0.75148E-02    rms(broyden)= 0.75148E-02
  rms(prec ) = 0.10068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5828
  2.4652  1.7778  1.0834  1.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.78223923
  -Hartree energ DENC   =       -66.24619651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.36558070
  PAW double counting   =      4416.00408325    -4421.94861989
  entropy T*S    EENTRO =        -0.00823498
  eigenvalues    EBANDS =       151.76018044
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.13957391 eV

  energy without entropy =      -49.13133893  energy(sigma->0) =      -49.13545642


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0194: real time    0.0194
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.4665: real time    0.4665
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0305: real time    0.0305
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5203: real time    0.5203

 eigenvalue-minimisations  :  1658
 total energy-change (2. order) : 0.1341165E-04  (-0.6264445E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8896171 magnetization 

 Broyden mixing:
  rms(total) = 0.68580E-03    rms(broyden)= 0.68577E-03
  rms(prec ) = 0.12316E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7088
  2.3724  2.3724  1.7391  1.0043  1.0556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.78223923
  -Hartree energ DENC   =       -66.26379403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.36668998
  PAW double counting   =      4409.09398885    -4415.03765840
  entropy T*S    EENTRO =        -0.00823527
  eigenvalues    EBANDS =       151.77581527
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.13956050 eV

  energy without entropy =      -49.13132523  energy(sigma->0) =      -49.13544286


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0145: real time    0.0145
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3522: real time    0.3522
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3693: real time    0.3693

 eigenvalue-minimisations  :  1594
 total energy-change (2. order) : 0.2699205E-06  (-0.4245782E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8896171 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.78223923
  -Hartree energ DENC   =       -66.25992253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.36646504
  PAW double counting   =      4408.79418569    -4414.73770491
  entropy T*S    EENTRO =        -0.00823243
  eigenvalues    EBANDS =       151.77201581
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.13956023 eV

  energy without entropy =      -49.13132780  energy(sigma->0) =      -49.13544401


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -40.4429       2 -40.4429       3 -40.4429       4 -40.4429       5 -40.4429
       6 -40.4429       7 -40.4429       8 -40.4429
 
 
 
 E-fermi :  17.2223     XC(G=0): -15.2480     alpha+bet :-24.7844

 Fermi energy:        17.2222706166

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6803      2.00000
      2      -5.6079      2.00000
      3      -2.1473      2.00000
      4      -0.8801      2.00000
      5       2.0786      2.00000
      6       2.1260      2.00000
      7       2.8552      2.00000
      8       4.3729      2.00000
      9       7.5405      2.00000
     10       7.5823      2.00000
     11       9.2601      2.00000
     12       9.3172      2.00000
     13      10.0230      2.00000
     14      13.1506      2.00000
     15      15.0578      2.00000
     16      15.9282      2.00000
     17      18.8729      0.00000
     18      18.8830      0.00000
     19      20.2603      0.00000
     20      20.7471      0.00000
     21      25.1540      0.00000
     22      25.8233      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4010      2.00000
      2      -6.2592      2.00000
      3      -4.5969      2.00000
      4      -0.9835      2.00000
      5       0.3900      2.00000
      6       2.2603      2.00000
      7       5.0484      2.00000
      8       5.1818      2.00000
      9       7.2043      2.00000
     10       8.1983      2.00000
     11       9.1627      2.00000
     12      10.7004      2.00000
     13      11.0745      2.00000
     14      11.7032      2.00000
     15      15.5926      2.00000
     16      15.7750      2.00000
     17      18.1699      0.00000
     18      19.7823      0.00000
     19      20.7425      0.00000
     20      23.0681      0.00000
     21      23.3355      0.00000
     22      25.1136      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.0999      2.00000
      2      -6.7727      2.00000
      3      -3.7466      2.00000
      4      -2.4360      2.00000
      5       0.1900      2.00000
      6       2.5205      2.00000
      7       3.6528      2.00000
      8       7.0778      2.00000
      9       8.5213      2.00000
     10       8.9315      2.00000
     11       9.8594      2.00000
     12      10.5276      2.00000
     13      11.3129      2.00000
     14      12.5148      2.00000
     15      13.0883      2.00000
     16      14.1389      2.00000
     17      19.8047      0.00000
     18      20.1047      0.00000
     19      21.3054      0.00000
     20      23.1503      0.00000
     21      23.2177      0.00000
     22      23.2756      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5808      2.00000
      2      -5.3260      2.00000
      3      -2.8952      2.00000
      4      -0.9486      2.00000
      5       0.2737      2.00000
      6       3.1360      2.00000
      7       3.4879      2.00000
      8       4.5508      2.00000
      9       7.0470      2.00000
     10       9.4498      2.00000
     11      10.0118      2.00000
     12      10.1161      2.00000
     13      10.1725      2.00000
     14      12.6686      2.00000
     15      14.3286      2.00000
     16      15.4200      2.00000
     17      17.8117      0.00000
     18      19.2500      0.00000
     19      20.1333      0.00000
     20      21.3729      0.00000
     21      23.2818      0.00000
     22      24.5657      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5959      2.00000
      2      -8.2548      2.00000
      3      -1.3736      2.00000
      4       0.3641      2.00000
      5       2.1731      2.00000
      6       3.0331      2.00000
      7       3.4388      2.00000
      8       4.7411      2.00000
      9       6.1710      2.00000
     10       7.4327      2.00000
     11       7.8556      2.00000
     12       8.7332      2.00000
     13      10.5559      2.00000
     14      11.8393      2.00000
     15      16.6450      2.00000
     16      17.3195      0.16896
     17      18.2795      0.00000
     18      20.2575      0.00000
     19      20.8237      0.00000
     20      22.1146      0.00000
     21      22.7236      0.00000
     22      24.2979      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2849      2.00000
      2      -7.1421      2.00000
      3      -5.3543      2.00000
      4      -3.5677      2.00000
      5       4.1548      2.00000
      6       5.0538      2.00000
      7       5.6270      2.00000
      8       5.6753      2.00000
      9       6.1609      2.00000
     10       7.3577      2.00000
     11       8.7556      2.00000
     12       9.8537      2.00000
     13      10.1418      2.00000
     14      11.0999      2.00000
     15      15.0956      2.00000
     16      16.4897      2.00000
     17      17.9276      0.00000
     18      18.7893      0.00000
     19      18.9183      0.00000
     20      23.1603      0.00000
     21      24.0538      0.00000
     22      25.1836      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.1159      2.00000
      2      -6.4436      2.00000
      3      -5.6433      2.00000
      4      -4.7569      2.00000
      5       3.2982      2.00000
      6       4.3325      2.00000
      7       6.2628      2.00000
      8       6.3410      2.00000
      9       7.6134      2.00000
     10       7.9600      2.00000
     11       8.6339      2.00000
     12      10.6092      2.00000
     13      11.8661      2.00000
     14      12.1678      2.00000
     15      12.6704      2.00000
     16      13.2526      2.00000
     17      18.3184      0.00000
     18      19.6969      0.00000
     19      19.7616      0.00000
     20      21.8779      0.00000
     21      22.7451      0.00000
     22      25.1642      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5400      2.00000
      2      -8.0235      2.00000
      3      -1.7961      2.00000
      4      -1.3751      2.00000
      5       3.1319      2.00000
      6       3.3826      2.00000
      7       3.6191      2.00000
      8       4.8711      2.00000
      9       6.6327      2.00000
     10       6.7147      2.00000
     11       8.6805      2.00000
     12      10.6297      2.00000
     13      11.2713      2.00000
     14      12.9037      2.00000
     15      13.1121      2.00000
     16      16.4604      2.00000
     17      17.9934      0.00000
     18      19.7106      0.00000
     19      21.7657      0.00000
     20      21.8202      0.00000
     21      22.2978      0.00000
     22      24.5724      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0021      2.00000
      2      -7.5720      2.00000
      3      -1.2290      2.00000
      4       0.1336      2.00000
      5       1.8279      2.00000
      6       1.9445      2.00000
      7       4.2083      2.00000
      8       5.0515      2.00000
      9       5.2220      2.00000
     10       7.2460      2.00000
     11       9.1123      2.00000
     12       9.6558      2.00000
     13       9.7534      2.00000
     14      12.0966      2.00000
     15      16.8423      2.00000
     16      17.5423      0.00001
     17      18.0782      0.00000
     18      19.3350      0.00000
     19      20.8269      0.00000
     20      23.5987      0.00000
     21      24.6927      0.00000
     22      25.7150      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8189      2.00000
      2      -6.2426      2.00000
      3      -5.3536      2.00000
      4      -3.5700      2.00000
      5       2.4821      2.00000
      6       5.3306      2.00000
      7       5.6088      2.00000
      8       5.6295      2.00000
      9       7.4410      2.00000
     10       7.6907      2.00000
     11       7.8232      2.00000
     12       9.2576      2.00000
     13       9.9370      2.00000
     14      12.1089      2.00000
     15      15.1103      2.00000
     16      16.8928      2.00000
     17      17.8336      0.00000
     18      19.6700      0.00000
     19      20.8802      0.00000
     20      22.8514      0.00000
     21      24.3638      0.00000
     22      25.3877      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2573      2.00000
      2      -6.3091      2.00000
      3      -6.2072      2.00000
      4      -3.6287      2.00000
      5       3.4199      2.00000
      6       3.7445      2.00000
      7       4.0982      2.00000
      8       6.4829      2.00000
      9       8.0553      2.00000
     10       8.6347      2.00000
     11       9.8073      2.00000
     12      10.6926      2.00000
     13      11.2146      2.00000
     14      11.4736      2.00000
     15      13.1859      2.00000
     16      13.3717      2.00000
     17      17.6463      0.00000
     18      21.3278      0.00000
     19      21.5074      0.00000
     20      21.6141      0.00000
     21      24.4043      0.00000
     22      24.9554      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8165      2.00000
      2      -7.5602      2.00000
      3      -2.6226      2.00000
      4       0.0534      2.00000
      5       2.3696      2.00000
      6       3.5844      2.00000
      7       3.7239      2.00000
      8       4.1940      2.00000
      9       4.8959      2.00000
     10       7.6685      2.00000
     11       9.2680      2.00000
     12      11.3780      2.00000
     13      11.9226      2.00000
     14      12.3791      2.00000
     15      14.4621      2.00000
     16      14.5643      2.00000
     17      16.2901      2.00000
     18      22.0923      0.00000
     19      22.1883      0.00000
     20      23.6124      0.00000
     21      24.1691      0.00000
     22      24.3909      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8151      2.00000
      2      -4.6419      2.00000
      3      -2.1378      2.00000
      4      -2.0995      2.00000
      5       1.6947      2.00000
      6       2.0110      2.00000
      7       3.7085      2.00000
      8       4.4348      2.00000
      9       6.1350      2.00000
     10       8.2121      2.00000
     11       9.1194      2.00000
     12       9.2138      2.00000
     13      12.0115      2.00000
     14      12.4879      2.00000
     15      15.2043      2.00000
     16      15.9968      2.00000
     17      17.3372      0.10406
     18      19.7826      0.00000
     19      21.1671      0.00000
     20      21.8758      0.00000
     21      25.6415      0.00000
     22      25.7859      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.5781      2.00000
      2      -6.2593      2.00000
      3      -3.3168      2.00000
      4      -1.2910      2.00000
      5      -0.9737      2.00000
      6       2.1750      2.00000
      7       5.9023      2.00000
      8       5.9998      2.00000
      9       6.4356      2.00000
     10       7.1371      2.00000
     11       8.6165      2.00000
     12      10.2263      2.00000
     13      11.6466      2.00000
     14      12.9889      2.00000
     15      15.2685      2.00000
     16      16.5284      2.00000
     17      19.6099      0.00000
     18      20.7026      0.00000
     19      21.2241      0.00000
     20      21.7191      0.00000
     21      23.8075      0.00000
     22      24.0723      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1471      2.00000
      2      -6.9930      2.00000
      3      -3.4098      2.00000
      4      -0.8202      2.00000
      5      -0.2629      2.00000
      6       0.4452      2.00000
      7       4.5881      2.00000
      8       5.5516      2.00000
      9       9.0641      2.00000
     10       9.2345      2.00000
     11       9.6942      2.00000
     12      10.9613      2.00000
     13      11.8373      2.00000
     14      12.3288      2.00000
     15      12.5356      2.00000
     16      14.6239      2.00000
     17      19.0273      0.00000
     18      21.2281      0.00000
     19      22.9339      0.00000
     20      23.2729      0.00000
     21      24.0388      0.00000
     22      24.2746      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6727      2.00000
      2      -4.6723      2.00000
      3      -3.1667      2.00000
      4      -1.7964      2.00000
      5       1.8612      2.00000
      6       2.5772      2.00000
      7       3.2132      2.00000
      8       4.5439      2.00000
      9       5.2828      2.00000
     10       9.4952      2.00000
     11      10.3589      2.00000
     12      10.3869      2.00000
     13      11.7651      2.00000
     14      13.1322      2.00000
     15      13.6803      2.00000
     16      15.0299      2.00000
     17      16.9796      1.99940
     18      19.0292      0.00000
     19      20.8796      0.00000
     20      23.0826      0.00000
     21      24.3928      0.00000
     22      24.7459      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.3152      2.00000
      2      -4.3318      2.00000
      3      -3.6473      2.00000
      4       0.7504      2.00000
      5       1.8405      2.00000
      6       2.1436      2.00000
      7       2.9655      2.00000
      8       3.7286      2.00000
      9       4.9089      2.00000
     10       5.7525      2.00000
     11       5.8922      2.00000
     12       6.8463      2.00000
     13       8.7687      2.00000
     14      11.6782      2.00000
     15      12.4930      2.00000
     16      16.6554      2.00000
     17      17.9855      0.00000
     18      18.1031      0.00000
     19      22.2528      0.00000
     20      25.3107      0.00000
     21      25.5452      0.00000
     22      27.6674      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3025      2.00000
      2      -3.8832      2.00000
      3      -3.2014      2.00000
      4      -1.6567      2.00000
      5      -0.4323      2.00000
      6       1.1787      2.00000
      7       3.2614      2.00000
      8       4.4670      2.00000
      9       4.6507      2.00000
     10       5.3259      2.00000
     11       5.7388      2.00000
     12       6.0565      2.00000
     13      10.5068      2.00000
     14      13.0146      2.00000
     15      16.6324      2.00000
     16      18.0547      0.00000
     17      19.1492      0.00000
     18      19.7466      0.00000
     19      21.6777      0.00000
     20      25.8394      0.00000
     21      25.8447      0.00000
     22      26.3884      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.2573      2.00000
      2      -4.9979      2.00000
      3      -3.9360      2.00000
      4      -1.9090      2.00000
      5      -0.3122      2.00000
      6       1.7190      2.00000
      7       3.2236      2.00000
      8       3.6702      2.00000
      9       4.1353      2.00000
     10       5.2041      2.00000
     11       7.1424      2.00000
     12       8.1175      2.00000
     13      11.4518      2.00000
     14      13.0930      2.00000
     15      14.4427      2.00000
     16      17.3189      0.17168
     17      18.3121      0.00000
     18      20.9951      0.00000
     19      21.8397      0.00000
     20      23.3377      0.00000
     21      24.5523      0.00000
     22      26.8912      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.9707      2.00000
      2      -4.3403      2.00000
      3      -3.7455      2.00000
      4      -1.6809      2.00000
      5       2.3034      2.00000
      6       2.5905      2.00000
      7       3.0966      2.00000
      8       3.4149      2.00000
      9       6.1906      2.00000
     10       6.9364      2.00000
     11       6.9442      2.00000
     12       7.0734      2.00000
     13       8.3644      2.00000
     14      10.6524      2.00000
     15      14.1539      2.00000
     16      14.9751      2.00000
     17      17.5025      0.00007
     18      17.5912      0.00000
     19      21.0823      0.00000
     20      24.1242      0.00000
     21      25.7351      0.00000
     22      27.7295      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.0127      2.00000
      2      -6.6362      2.00000
      3      -3.3198      2.00000
      4       0.5236      2.00000
      5       2.0434      2.00000
      6       2.5228      2.00000
      7       3.0755      2.00000
      8       3.9578      2.00000
      9       4.7575      2.00000
     10       4.8815      2.00000
     11       6.6920      2.00000
     12       8.1172      2.00000
     13       8.3809      2.00000
     14      12.3891      2.00000
     15      13.4048      2.00000
     16      15.3202      2.00000
     17      17.7062      0.00000
     18      19.6434      0.00000
     19      21.4567      0.00000
     20      23.0789      0.00000
     21      24.3434      0.00000
     22      27.1689      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.9668      2.00000
      2      -5.8582      2.00000
      3      -2.1376      2.00000
      4      -1.3676      2.00000
      5      -1.0521      2.00000
      6      -0.5554      2.00000
      7       2.5243      2.00000
      8       2.6678      2.00000
      9       6.3653      2.00000
     10       6.6057      2.00000
     11       7.3469      2.00000
     12       8.0102      2.00000
     13      11.9942      2.00000
     14      12.9916      2.00000
     15      16.0699      2.00000
     16      17.0720      1.96640
     17      18.0754      0.00000
     18      18.1205      0.00000
     19      20.3404      0.00000
     20      24.0688      0.00000
     21      24.7256      0.00000
     22      25.3591      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.0701      2.00000
      2      -4.4380      2.00000
      3      -4.3107      2.00000
      4      -3.6362      2.00000
      5      -1.7633      2.00000
      6       0.9139      2.00000
      7       2.1168      2.00000
      8       5.2085      2.00000
      9       5.6604      2.00000
     10       7.4061      2.00000
     11       7.9959      2.00000
     12       8.5269      2.00000
     13      11.9254      2.00000
     14      13.7455      2.00000
     15      14.3946      2.00000
     16      16.2236      2.00000
     17      17.0538      1.98283
     18      17.4028      0.01069
     19      22.3622      0.00000
     20      22.8774      0.00000
     21      22.8873      0.00000
     22      25.4696      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.7150      2.00000
      2      -6.1416      2.00000
      3      -4.1325      2.00000
      4      -0.3583      2.00000
      5       0.3271      2.00000
      6       0.7115      2.00000
      7       5.4952      2.00000
      8       5.6929      2.00000
      9       6.1705      2.00000
     10       6.5088      2.00000
     11       7.5151      2.00000
     12       8.4848      2.00000
     13       8.5976      2.00000
     14       9.7373      2.00000
     15      12.5413      2.00000
     16      13.6130      2.00000
     17      19.3339      0.00000
     18      19.6539      0.00000
     19      20.7151      0.00000
     20      21.2755      0.00000
     21      24.9437      0.00000
     22      26.4762      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1109      2.00000
      2      -4.7842      2.00000
      3      -2.1750      2.00000
      4      -1.6711      2.00000
      5       1.6924      2.00000
      6       1.7546      2.00000
      7       3.5720      2.00000
      8       3.5940      2.00000
      9       4.0388      2.00000
     10       5.6758      2.00000
     11       5.6928      2.00000
     12       9.9431      2.00000
     13      11.2518      2.00000
     14      11.4979      2.00000
     15      13.1624      2.00000
     16      14.5708      2.00000
     17      17.3919      0.01643
     18      20.6466      0.00000
     19      20.8262      0.00000
     20      23.1757      0.00000
     21      23.4860      0.00000
     22      26.9917      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.2097      2.00000
      2      -3.7189      2.00000
      3      -2.7264      2.00000
      4      -0.5569      2.00000
      5      -0.0061      2.00000
      6       0.1605      2.00000
      7       0.4822      2.00000
      8       0.7019      2.00000
      9       4.3899      2.00000
     10       6.5534      2.00000
     11       8.3933      2.00000
     12      10.0512      2.00000
     13      12.8600      2.00000
     14      13.4968      2.00000
     15      17.1080      1.89392
     16      17.2426      0.77415
     17      17.9351      0.00000
     18      18.1084      0.00000
     19      21.0343      0.00000
     20      22.0737      0.00000
     21      22.8892      0.00000
     22      25.2604      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.8701      2.00000
      2      -5.1633      2.00000
      3      -2.9820      2.00000
      4      -1.5882      2.00000
      5      -1.3221      2.00000
      6      -1.2328      2.00000
      7       3.1069      2.00000
      8       3.3416      2.00000
      9       5.2063      2.00000
     10       5.3210      2.00000
     11       9.6750      2.00000
     12       9.6818      2.00000
     13      13.1261      2.00000
     14      13.7686      2.00000
     15      14.5436      2.00000
     16      15.5961      2.00000
     17      17.0609      1.97754
     18      19.6502      0.00000
     19      20.8466      0.00000
     20      22.6859      0.00000
     21      23.6130      0.00000
     22      24.5402      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6739      2.00000
      2      -4.5340      2.00000
      3      -3.3214      2.00000
      4      -2.2096      2.00000
      5      -0.1342      2.00000
      6       1.9212      2.00000
      7       2.9004      2.00000
      8       6.2439      2.00000
      9       6.8679      2.00000
     10       7.2800      2.00000
     11       7.6354      2.00000
     12       7.9880      2.00000
     13       9.5199      2.00000
     14      11.2995      2.00000
     15      11.5293      2.00000
     16      12.4527      2.00000
     17      17.1344      1.78590
     18      22.1078      0.00000
     19      22.7363      0.00000
     20      23.3176      0.00000
     21      24.5577      0.00000
     22      24.6042      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6795      2.00000
      2      -3.0988      2.00000
      3      -1.7480      2.00000
      4      -1.3169      2.00000
      5      -0.4648      2.00000
      6       1.1681      2.00000
      7       3.5443      2.00000
      8       4.0063      2.00000
      9       5.2699      2.00000
     10       5.3646      2.00000
     11       6.4079      2.00000
     12       7.8069      2.00000
     13      10.3942      2.00000
     14      11.9676      2.00000
     15      12.0146      2.00000
     16      15.3306      2.00000
     17      17.2915      0.32726
     18      20.3015      0.00000
     19      22.0326      0.00000
     20      24.7057      0.00000
     21      25.6012      0.00000
     22      27.3697      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.7120      2.00000
      2      -3.4045      2.00000
      3      -1.8852      2.00000
      4      -1.2071      2.00000
      5      -0.5694      2.00000
      6       1.3552      2.00000
      7       1.9837      2.00000
      8       2.3971      2.00000
      9       2.6680      2.00000
     10       4.0785      2.00000
     11       7.8116      2.00000
     12       9.0002      2.00000
     13      10.6769      2.00000
     14      13.6614      2.00000
     15      16.7348      2.00000
     16      18.3203      0.00000
     17      18.6928      0.00000
     18      21.6429      0.00000
     19      22.5845      0.00000
     20      23.2149      0.00000
     21      23.7316      0.00000
     22      27.0613      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.5244      2.00000
      2      -5.4809      2.00000
      3      -3.1094      2.00000
      4      -0.0723      2.00000
      5       0.6426      2.00000
      6       1.0379      2.00000
      7       1.6198      2.00000
      8       2.4163      2.00000
      9       2.5214      2.00000
     10       5.2535      2.00000
     11       7.5501      2.00000
     12       9.8538      2.00000
     13      11.9773      2.00000
     14      13.2057      2.00000
     15      14.2561      2.00000
     16      17.2383      0.82072
     17      19.9984      0.00000
     18      20.0012      0.00000
     19      23.6592      0.00000
     20      24.1168      0.00000
     21      24.2141      0.00000
     22      24.2646      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2897      2.00000
      2      -3.7149      2.00000
      3      -2.5198      2.00000
      4      -1.4852      2.00000
      5      -0.6011      2.00000
      6       0.7426      2.00000
      7       4.4122      2.00000
      8       5.0401      2.00000
      9       6.2520      2.00000
     10       6.7065      2.00000
     11       7.6025      2.00000
     12       7.6532      2.00000
     13       8.4818      2.00000
     14       9.3453      2.00000
     15      13.7080      2.00000
     16      15.1090      2.00000
     17      16.7748      2.00000
     18      19.2864      0.00000
     19      22.0103      0.00000
     20      24.0168      0.00000
     21      27.5735      0.00000
     22      28.4073      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
  9.154  12.149  -0.000   0.000  -0.002  -0.001  -0.000   0.006
 12.149  16.122  -0.000   0.000  -0.003  -0.001  -0.000   0.009
 -0.000  -0.000  -3.388  -0.002  -0.002   6.621   0.003   0.004
  0.000   0.000  -0.002  -3.385   0.003   0.003   6.615  -0.004
 -0.002  -0.003  -0.002   0.003  -3.392   0.004  -0.004   6.629
 -0.001  -0.001   6.621   0.003   0.004 -15.014  -0.007  -0.007
 -0.000  -0.000   0.003   6.615  -0.004  -0.007 -15.004   0.007
  0.006   0.009   0.004  -0.004   6.629  -0.007   0.007 -15.031
 total augmentation occupancy for first ion, spin component:           1
 10.052  -4.948   0.271   0.013  -0.144   0.044   0.005  -0.032
 -4.948   2.617  -0.158  -0.009   0.105  -0.024  -0.004   0.021
  0.271  -0.158   1.883  -0.051   0.024   0.170  -0.001   0.008
  0.013  -0.009  -0.051   1.747  -0.066  -0.001   0.134  -0.015
 -0.144   0.105   0.024  -0.066   1.789   0.008  -0.015   0.183
  0.044  -0.024   0.170  -0.001   0.008   0.019   0.001   0.001
  0.005  -0.004  -0.001   0.134  -0.015   0.001   0.016  -0.002
 -0.032   0.021   0.008  -0.015   0.183   0.001  -0.002   0.022


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


    CHARGE:  cpu time    0.0299: real time    0.0299
    FORLOC:  cpu time    0.0013: real time    0.0013
    FORNL :  cpu time    0.0759: real time    0.0759
    STRESS:  cpu time    0.1820: real time    0.1820
    FORCOR:  cpu time    0.0143: real time    0.0143
    FORHAR:  cpu time    0.0033: real time    0.0033
    MIXING:  cpu time    0.0005: real time    0.0005
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   162.51357   162.51357   162.51357
  Ewald    -485.11208  -513.65318  -591.01961    58.95230    31.96930   -84.32197
  Hartree    23.73349    23.49649    19.03159    12.82520     7.70759   -15.64100
  E(xc)    -129.38999  -129.72217  -130.02260     0.16463     0.22055    -0.29812
  Local     -47.07698   -23.82974    49.00878   -63.01203   -33.50167    88.68756
  n-local   -27.92966   -36.21637   -40.86320     0.89527     0.46102    -0.22289
  augment    -3.87681    -3.81381    -3.69427    -0.08008    -0.03237     0.08972
  Kinetic   512.26250   578.53602   636.65171   -12.17093    -2.64318    15.23157
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.12404    57.31081   101.60598    -2.42565     4.18125     3.52487
  in kB     253.77141  2838.35429  5032.10040  -120.13182   207.07887   174.57132
  external pressure =     2708.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       32.35
      direct lattice vectors                 reciprocal lattice vectors
    -0.847391729  2.941810492  1.191074460    -0.051082998  0.267517651  0.142498613
     3.665807395  1.171194211 -0.884602931     0.220588766  0.098386910 -0.086065609
    -1.198392875  0.874662924 -2.071636109    -0.123562783  0.111795740 -0.364030946

  length of vectors
     3.284962721  3.948716510  2.548108491     0.307377652  0.256411148  0.400355565


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.128E+02 0.196E+02 0.550E+00   0.150E+02 -.198E+02 -.479E+00   -.197E+01 0.681E+00 0.367E+00   0.817E-03 -.280E-03 -.141E-03
   0.128E+02 -.196E+02 -.550E+00   -.150E+02 0.198E+02 0.479E+00   0.197E+01 -.681E+00 -.367E+00   -.817E-03 0.280E-03 0.141E-03
   -.128E+02 0.196E+02 0.550E+00   0.150E+02 -.198E+02 -.479E+00   -.197E+01 0.681E+00 0.367E+00   0.817E-03 -.280E-03 -.141E-03
   0.128E+02 -.196E+02 -.550E+00   -.150E+02 0.198E+02 0.479E+00   0.197E+01 -.681E+00 -.367E+00   -.817E-03 0.280E-03 0.141E-03
   -.128E+02 0.196E+02 0.550E+00   0.150E+02 -.198E+02 -.479E+00   -.197E+01 0.681E+00 0.367E+00   0.817E-03 -.280E-03 -.141E-03
   0.128E+02 -.196E+02 -.550E+00   -.150E+02 0.198E+02 0.479E+00   0.197E+01 -.681E+00 -.367E+00   -.817E-03 0.280E-03 0.141E-03
   -.128E+02 0.196E+02 0.550E+00   0.150E+02 -.198E+02 -.479E+00   -.197E+01 0.681E+00 0.367E+00   0.817E-03 -.280E-03 -.141E-03
   0.128E+02 -.196E+02 -.550E+00   -.150E+02 0.198E+02 0.479E+00   0.197E+01 -.681E+00 -.367E+00   -.817E-03 0.280E-03 0.141E-03
 -----------------------------------------------------------------------------------------------
   0.213E-11 -.141E-11 0.256E-11   0.195E-13 -.213E-13 -.205E-14   0.111E-14 -.111E-15 0.555E-16   -.181E-14 0.974E-16 0.741E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.35321      1.04580     -1.26431         0.181696      0.449304      0.437499
     -0.03517      2.32270     -1.68990        -0.181696     -0.449304     -0.437499
      2.07889      1.19407     -0.67080         0.181696      0.449304      0.437499
      2.39693      2.47096     -1.09639        -0.181696     -0.449304     -0.437499
     -0.17771      2.07937      0.36704         0.181696      0.449304      0.437499
      0.14033      3.35627     -0.05855        -0.181696     -0.449304     -0.437499
      1.05599      3.10230     -1.11108         0.181696      0.449304      0.437499
      1.37404      4.37920     -1.53667        -0.181696     -0.449304     -0.437499
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.13956023 eV

  energy  without entropy=      -49.13132780  energy(sigma->0) =      -49.13544401
 
 d Force = 0.1219773E+01[ 0.259E-01, 0.241E+01]  d Energy = 0.1095275E+01 0.124E+00
 d Force =-0.4008140E+01[-0.109E+02, 0.284E+01]  d Ewald  =-0.4306351E+01 0.298E+00


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


    POTLOK:  cpu time    0.0149: real time    0.0149


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




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


    WAVPRE:  cpu time    0.0034: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0193: real time    0.0193
     LOOP+:  cpu time    3.7950: real time    3.8042


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


    POTLOK:  cpu time    0.0137: real time    0.0137
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3505: real time    0.3505
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0301: real time    0.0301
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3973: real time    0.3973

 eigenvalue-minimisations  :  1630
 total energy-change (2. order) :-0.2595172E-03  (-0.2012367E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8904165 magnetization 

 Broyden mixing:
  rms(total) = 0.48551E-02    rms(broyden)= 0.48539E-02
  rms(prec ) = 0.10140E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.62607994
  -Hartree energ DENC   =       -66.32370265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.37024146
  PAW double counting   =      4408.71594142    -4414.65946079
  entropy T*S    EENTRO =        -0.00823925
  eigenvalues    EBANDS =       151.67560741
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.13982002 eV

  energy without entropy =      -49.13158077  energy(sigma->0) =      -49.13570039


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




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0144: real time    0.0144
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3703: real time    0.3703
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0294: real time    0.0294
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4170: real time    0.4170

 eigenvalue-minimisations  :  1698
 total energy-change (2. order) : 0.2640541E-04  (-0.3207523E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8903777 magnetization 

 Broyden mixing:
  rms(total) = 0.27307E-02    rms(broyden)= 0.27306E-02
  rms(prec ) = 0.55086E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9766
  1.9766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.62607994
  -Hartree energ DENC   =       -66.34986687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.37228666
  PAW double counting   =      4409.66965267    -4415.61412276
  entropy T*S    EENTRO =        -0.00822355
  eigenvalues    EBANDS =       151.70068787
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.13979361 eV

  energy without entropy =      -49.13157006  energy(sigma->0) =      -49.13568184


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




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0139: real time    0.0139
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4299: real time    0.4301
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0456: real time    0.0456
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4925: real time    0.4927

 eigenvalue-minimisations  :  1662
 total energy-change (2. order) : 0.1927781E-04  (-0.5108196E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8903092 magnetization 

 Broyden mixing:
  rms(total) = 0.40059E-03    rms(broyden)= 0.40052E-03
  rms(prec ) = 0.70916E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5404
  1.1494  1.9314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.62607994
  -Hartree energ DENC   =       -66.37550268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.37423819
  PAW double counting   =      4411.64025003    -4417.58570674
  entropy T*S    EENTRO =        -0.00820840
  eigenvalues    EBANDS =       151.72536291
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.13977433 eV

  energy without entropy =      -49.13156593  energy(sigma->0) =      -49.13567013


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




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


    POTLOK:  cpu time    0.0182: real time    0.0182
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.4634: real time    0.4635
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4849: real time    0.4850

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.1994727E-06  (-0.4964000E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8903092 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.62607994
  -Hartree energ DENC   =       -66.37207399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.37396909
  PAW double counting   =      4411.79341238    -4417.73873724
  entropy T*S    EENTRO =        -0.00821027
  eigenvalues    EBANDS =       151.72207312
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.13977453 eV

  energy without entropy =      -49.13156427  energy(sigma->0) =      -49.13566940


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -40.4418       2 -40.4418       3 -40.4418       4 -40.4418       5 -40.4418
       6 -40.4418       7 -40.4418       8 -40.4418
 
 
 
 E-fermi :  17.2104     XC(G=0): -15.2472     alpha+bet :-24.7844

 Fermi energy:        17.2104269213

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6813      2.00000
      2      -5.6098      2.00000
      3      -2.1498      2.00000
      4      -0.8825      2.00000
      5       2.0735      2.00000
      6       2.1179      2.00000
      7       2.8474      2.00000
      8       4.3770      2.00000
      9       7.5468      2.00000
     10       7.5900      2.00000
     11       9.2592      2.00000
     12       9.3208      2.00000
     13      10.0143      2.00000
     14      13.1662      2.00000
     15      15.0672      2.00000
     16      15.9180      2.00000
     17      18.8578      0.00000
     18      18.8727      0.00000
     19      20.2356      0.00000
     20      20.7621      0.00000
     21      25.1734      0.00000
     22      25.8294      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4021      2.00000
      2      -6.2610      2.00000
      3      -4.5992      2.00000
      4      -0.9870      2.00000
      5       0.3875      2.00000
      6       2.2548      2.00000
      7       5.0542      2.00000
      8       5.1765      2.00000
      9       7.1919      2.00000
     10       8.2022      2.00000
     11       9.1746      2.00000
     12      10.7119      2.00000
     13      11.0812      2.00000
     14      11.6952      2.00000
     15      15.5709      2.00000
     16      15.7631      2.00000
     17      18.1775      0.00000
     18      19.7674      0.00000
     19      20.7651      0.00000
     20      23.0561      0.00000
     21      23.3322      0.00000
     22      25.1381      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1012      2.00000
      2      -6.7742      2.00000
      3      -3.7492      2.00000
      4      -2.4403      2.00000
      5       0.1865      2.00000
      6       2.5197      2.00000
      7       3.6577      2.00000
      8       7.0875      2.00000
      9       8.5143      2.00000
     10       8.9273      2.00000
     11       9.8541      2.00000
     12      10.5140      2.00000
     13      11.3231      2.00000
     14      12.5188      2.00000
     15      13.0757      2.00000
     16      14.1289      2.00000
     17      19.8110      0.00000
     18      20.1184      0.00000
     19      21.2947      0.00000
     20      23.1730      0.00000
     21      23.2075      0.00000
     22      23.2913      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5819      2.00000
      2      -5.3281      2.00000
      3      -2.8977      2.00000
      4      -0.9513      2.00000
      5       0.2643      2.00000
      6       3.1341      2.00000
      7       3.4999      2.00000
      8       4.5455      2.00000
      9       7.0506      2.00000
     10       9.4424      2.00000
     11      10.0080      2.00000
     12      10.1234      2.00000
     13      10.1619      2.00000
     14      12.6612      2.00000
     15      14.3466      2.00000
     16      15.4277      2.00000
     17      17.7873      0.00000
     18      19.2562      0.00000
     19      20.1193      0.00000
     20      21.3865      0.00000
     21      23.2899      0.00000
     22      24.5681      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5972      2.00000
      2      -8.2561      2.00000
      3      -1.3768      2.00000
      4       0.3608      2.00000
      5       2.1621      2.00000
      6       3.0277      2.00000
      7       3.4360      2.00000
      8       4.7523      2.00000
      9       6.1656      2.00000
     10       7.4276      2.00000
     11       7.8613      2.00000
     12       8.7397      2.00000
     13      10.5467      2.00000
     14      11.8566      2.00000
     15      16.6352      2.00000
     16      17.3367      0.07406
     17      18.2645      0.00000
     18      20.2339      0.00000
     19      20.8459      0.00000
     20      22.1096      0.00000
     21      22.7231      0.00000
     22      24.2920      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2863      2.00000
      2      -7.1436      2.00000
      3      -5.3565      2.00000
      4      -3.5702      2.00000
      5       4.1563      2.00000
      6       5.0432      2.00000
      7       5.6274      2.00000
      8       5.6748      2.00000
      9       6.1539      2.00000
     10       7.3463      2.00000
     11       8.7539      2.00000
     12       9.8734      2.00000
     13      10.1476      2.00000
     14      11.1083      2.00000
     15      15.0765      2.00000
     16      16.4781      2.00000
     17      17.9387      0.00000
     18      18.7952      0.00000
     19      18.9025      0.00000
     20      23.1684      0.00000
     21      24.0540      0.00000
     22      25.2075      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.1174      2.00000
      2      -6.4454      2.00000
      3      -5.6452      2.00000
      4      -4.7593      2.00000
      5       3.3045      2.00000
      6       4.3284      2.00000
      7       6.2531      2.00000
      8       6.3363      2.00000
      9       7.6066      2.00000
     10       7.9758      2.00000
     11       8.6251      2.00000
     12      10.5982      2.00000
     13      11.8742      2.00000
     14      12.1810      2.00000
     15      12.6605      2.00000
     16      13.2421      2.00000
     17      18.3135      0.00000
     18      19.7020      0.00000
     19      19.7609      0.00000
     20      21.8865      0.00000
     21      22.7601      0.00000
     22      25.1717      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5413      2.00000
      2      -8.0249      2.00000
      3      -1.7991      2.00000
      4      -1.3807      2.00000
      5       3.1413      2.00000
      6       3.3791      2.00000
      7       3.6160      2.00000
      8       4.8653      2.00000
      9       6.6258      2.00000
     10       6.7092      2.00000
     11       8.6876      2.00000
     12      10.6371      2.00000
     13      11.2614      2.00000
     14      12.9174      2.00000
     15      13.1051      2.00000
     16      16.4462      2.00000
     17      17.9957      0.00000
     18      19.7236      0.00000
     19      21.7643      0.00000
     20      21.8087      0.00000
     21      22.3109      0.00000
     22      24.5909      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0031      2.00000
      2      -7.5737      2.00000
      3      -1.2315      2.00000
      4       0.1288      2.00000
      5       1.8193      2.00000
      6       1.9406      2.00000
      7       4.2013      2.00000
      8       5.0627      2.00000
      9       5.2184      2.00000
     10       7.2487      2.00000
     11       9.1212      2.00000
     12       9.6558      2.00000
     13       9.7639      2.00000
     14      12.0827      2.00000
     15      16.8291      2.00000
     16      17.5422      0.00000
     17      18.0666      0.00000
     18      19.3460      0.00000
     19      20.8529      0.00000
     20      23.5880      0.00000
     21      24.3037      0.00000
     22      24.6942      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8200      2.00000
      2      -6.2444      2.00000
      3      -5.3556      2.00000
      4      -3.5728      2.00000
      5       2.4765      2.00000
      6       5.3241      2.00000
      7       5.5987      2.00000
      8       5.6362      2.00000
      9       7.4326      2.00000
     10       7.7034      2.00000
     11       7.8309      2.00000
     12       9.2524      2.00000
     13       9.9481      2.00000
     14      12.1022      2.00000
     15      15.0949      2.00000
     16      16.8790      2.00000
     17      17.8321      0.00000
     18      19.6913      0.00000
     19      20.8743      0.00000
     20      22.8505      0.00000
     21      24.3777      0.00000
     22      25.3734      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2588      2.00000
      2      -6.3107      2.00000
      3      -6.2092      2.00000
      4      -3.6312      2.00000
      5       3.4100      2.00000
      6       3.7394      2.00000
      7       4.1046      2.00000
      8       6.4986      2.00000
      9       8.0547      2.00000
     10       8.6295      2.00000
     11       9.7939      2.00000
     12      10.6846      2.00000
     13      11.2237      2.00000
     14      11.4610      2.00000
     15      13.1749      2.00000
     16      13.3850      2.00000
     17      17.6513      0.00000
     18      21.3291      0.00000
     19      21.5048      0.00000
     20      21.6113      0.00000
     21      24.4139      0.00000
     22      24.9404      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8176      2.00000
      2      -7.5619      2.00000
      3      -2.6260      2.00000
      4       0.0492      2.00000
      5       2.3656      2.00000
      6       3.5929      2.00000
      7       3.7127      2.00000
      8       4.1881      2.00000
      9       4.9009      2.00000
     10       7.6661      2.00000
     11       9.2722      2.00000
     12      11.3876      2.00000
     13      11.9293      2.00000
     14      12.3684      2.00000
     15      14.4522      2.00000
     16      14.5564      2.00000
     17      16.2979      2.00000
     18      22.0954      0.00000
     19      22.1911      0.00000
     20      23.5928      0.00000
     21      24.1647      0.00000
     22      24.3909      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8160      2.00000
      2      -4.6445      2.00000
      3      -2.1398      2.00000
      4      -2.1018      2.00000
      5       1.6887      2.00000
      6       2.0012      2.00000
      7       3.7104      2.00000
      8       4.4258      2.00000
      9       6.1439      2.00000
     10       8.2194      2.00000
     11       9.1305      2.00000
     12       9.2213      2.00000
     13      11.9993      2.00000
     14      12.4855      2.00000
     15      15.2065      2.00000
     16      15.9854      2.00000
     17      17.3419      0.06292
     18      19.7612      0.00000
     19      21.1572      0.00000
     20      21.8947      0.00000
     21      25.6555      0.00000
     22      25.7916      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.5790      2.00000
      2      -6.2611      2.00000
      3      -3.3199      2.00000
      4      -1.2936      2.00000
      5      -0.9780      2.00000
      6       2.1707      2.00000
      7       5.9103      2.00000
      8       5.9935      2.00000
      9       6.4234      2.00000
     10       7.1454      2.00000
     11       8.6307      2.00000
     12      10.2371      2.00000
     13      11.6424      2.00000
     14      12.9757      2.00000
     15      15.2551      2.00000
     16      16.5095      2.00000
     17      19.6034      0.00000
     18      20.7140      0.00000
     19      21.2530      0.00000
     20      21.7107      0.00000
     21      23.7928      0.00000
     22      24.0784      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1484      2.00000
      2      -6.9944      2.00000
      3      -3.4128      2.00000
      4      -0.8249      2.00000
      5      -0.2661      2.00000
      6       0.4403      2.00000
      7       4.5989      2.00000
      8       5.5597      2.00000
      9       9.0583      2.00000
     10       9.2277      2.00000
     11       9.6909      2.00000
     12      10.9701      2.00000
     13      11.8349      2.00000
     14      12.3151      2.00000
     15      12.5231      2.00000
     16      14.6233      2.00000
     17      19.0403      0.00000
     18      21.2328      0.00000
     19      22.9210      0.00000
     20      23.2641      0.00000
     21      24.0379      0.00000
     22      24.2782      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6737      2.00000
      2      -4.6749      2.00000
      3      -3.1693      2.00000
      4      -1.7988      2.00000
      5       1.8470      2.00000
      6       2.5761      2.00000
      7       3.2124      2.00000
      8       4.5546      2.00000
      9       5.2859      2.00000
     10       9.4887      2.00000
     11      10.3596      2.00000
     12      10.3946      2.00000
     13      11.7550      2.00000
     14      13.1239      2.00000
     15      13.6874      2.00000
     16      15.0414      2.00000
     17      16.9688      1.99937
     18      19.0290      0.00000
     19      20.8506      0.00000
     20      23.0963      0.00000
     21      24.4066      0.00000
     22      24.7573      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.3166      2.00000
      2      -4.3347      2.00000
      3      -3.6502      2.00000
      4       0.7454      2.00000
      5       1.8431      2.00000
      6       2.1335      2.00000
      7       2.9664      2.00000
      8       3.7295      2.00000
      9       4.9038      2.00000
     10       5.7619      2.00000
     11       5.8950      2.00000
     12       6.8456      2.00000
     13       8.7759      2.00000
     14      11.6708      2.00000
     15      12.4874      2.00000
     16      16.6613      2.00000
     17      17.9652      0.00000
     18      18.0895      0.00000
     19      22.2691      0.00000
     20      25.3315      0.00000
     21      25.5447      0.00000
     22      27.4861      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3040      2.00000
      2      -3.8884      2.00000
      3      -3.2041      2.00000
      4      -1.6599      2.00000
      5      -0.4227      2.00000
      6       1.1740      2.00000
      7       3.2579      2.00000
      8       4.4560      2.00000
      9       4.6536      2.00000
     10       5.3222      2.00000
     11       5.7337      2.00000
     12       6.0605      2.00000
     13      10.5201      2.00000
     14      13.0292      2.00000
     15      16.6208      2.00000
     16      18.0335      0.00000
     17      19.1358      0.00000
     18      19.7427      0.00000
     19      21.6908      0.00000
     20      25.8306      0.00000
     21      25.8660      0.00000
     22      26.3829      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.2593      2.00000
      2      -5.0002      2.00000
      3      -3.9412      2.00000
      4      -1.9123      2.00000
      5      -0.3027      2.00000
      6       1.7143      2.00000
      7       3.2289      2.00000
      8       3.6659      2.00000
      9       4.1361      2.00000
     10       5.2005      2.00000
     11       7.1380      2.00000
     12       8.1031      2.00000
     13      11.4638      2.00000
     14      13.0806      2.00000
     15      14.4622      2.00000
     16      17.3042      0.18497
     17      18.3202      0.00000
     18      20.9843      0.00000
     19      21.8377      0.00000
     20      23.3308      0.00000
     21      24.5450      0.00000
     22      26.8870      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.9723      2.00000
      2      -4.3434      2.00000
      3      -3.7482      2.00000
      4      -1.6865      2.00000
      5       2.3002      2.00000
      6       2.5977      2.00000
      7       3.1111      2.00000
      8       3.4084      2.00000
      9       6.1854      2.00000
     10       6.9311      2.00000
     11       6.9364      2.00000
     12       7.0803      2.00000
     13       8.3591      2.00000
     14      10.6494      2.00000
     15      14.1415      2.00000
     16      14.9783      2.00000
     17      17.5043      0.00003
     18      17.5932      0.00000
     19      21.0812      0.00000
     20      24.1150      0.00000
     21      25.7327      0.00000
     22      27.7495      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.0145      2.00000
      2      -6.6378      2.00000
      3      -3.3229      2.00000
      4       0.5162      2.00000
      5       2.0440      2.00000
      6       2.5293      2.00000
      7       3.0712      2.00000
      8       3.9478      2.00000
      9       4.7469      2.00000
     10       4.8891      2.00000
     11       6.6875      2.00000
     12       8.1394      2.00000
     13       8.3939      2.00000
     14      12.3812      2.00000
     15      13.3882      2.00000
     16      15.3028      2.00000
     17      17.6926      0.00000
     18      19.6595      0.00000
     19      21.4660      0.00000
     20      23.0722      0.00000
     21      24.3569      0.00000
     22      27.1562      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.9686      2.00000
      2      -5.8607      2.00000
      3      -2.1413      2.00000
      4      -1.3692      2.00000
      5      -1.0572      2.00000
      6      -0.5489      2.00000
      7       2.5216      2.00000
      8       2.6602      2.00000
      9       6.3862      2.00000
     10       6.5896      2.00000
     11       7.3433      2.00000
     12       8.0109      2.00000
     13      12.0112      2.00000
     14      12.9910      2.00000
     15      16.0497      2.00000
     16      17.0621      1.96411
     17      18.0886      0.00000
     18      18.0975      0.00000
     19      20.3545      0.00000
     20      24.0667      0.00000
     21      24.7167      0.00000
     22      25.3378      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.0726      2.00000
      2      -4.4440      2.00000
      3      -4.3131      2.00000
      4      -3.6390      2.00000
      5      -1.7534      2.00000
      6       0.9092      2.00000
      7       2.1130      2.00000
      8       5.2054      2.00000
      9       5.6774      2.00000
     10       7.4013      2.00000
     11       7.9772      2.00000
     12       8.5236      2.00000
     13      11.9348      2.00000
     14      13.7277      2.00000
     15      14.4135      2.00000
     16      16.2132      2.00000
     17      17.0668      1.95773
     18      17.3893      0.01141
     19      22.3521      0.00000
     20      22.8819      0.00000
     21      22.8903      0.00000
     22      25.4555      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.7170      2.00000
      2      -6.1435      2.00000
      3      -4.1364      2.00000
      4      -0.3657      2.00000
      5       0.3255      2.00000
      6       0.7194      2.00000
      7       5.5083      2.00000
      8       5.6963      2.00000
      9       6.1621      2.00000
     10       6.5045      2.00000
     11       7.5109      2.00000
     12       8.4819      2.00000
     13       8.5898      2.00000
     14       9.7331      2.00000
     15      12.5530      2.00000
     16      13.6019      2.00000
     17      19.3264      0.00000
     18      19.6420      0.00000
     19      20.7117      0.00000
     20      21.2861      0.00000
     21      24.9620      0.00000
     22      26.4853      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1121      2.00000
      2      -4.7866      2.00000
      3      -2.1791      2.00000
      4      -1.6752      2.00000
      5       1.6887      2.00000
      6       1.7464      2.00000
      7       3.5695      2.00000
      8       3.6008      2.00000
      9       4.0480      2.00000
     10       5.6655      2.00000
     11       5.7088      2.00000
     12       9.9386      2.00000
     13      11.2661      2.00000
     14      11.4853      2.00000
     15      13.1506      2.00000
     16      14.5596      2.00000
     17      17.3928      0.00989
     18      20.6476      0.00000
     19      20.8148      0.00000
     20      23.1697      0.00000
     21      23.5055      0.00000
     22      27.0003      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.2112      2.00000
      2      -3.7214      2.00000
      3      -2.7288      2.00000
      4      -0.5648      2.00000
      5      -0.0105      2.00000
      6       0.1536      2.00000
      7       0.4882      2.00000
      8       0.7035      2.00000
      9       4.4064      2.00000
     10       6.5385      2.00000
     11       8.4004      2.00000
     12      10.0480      2.00000
     13      12.8485      2.00000
     14      13.5144      2.00000
     15      17.1167      1.81485
     16      17.2214      0.87714
     17      17.9236      0.00000
     18      18.0942      0.00000
     19      21.0601      0.00000
     20      22.0620      0.00000
     21      22.8913      0.00000
     22      25.2311      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.8720      2.00000
      2      -5.1670      2.00000
      3      -2.9855      2.00000
      4      -1.5945      2.00000
      5      -1.3233      2.00000
      6      -1.2252      2.00000
      7       3.1049      2.00000
      8       3.3371      2.00000
      9       5.2219      2.00000
     10       5.3091      2.00000
     11       9.6767      2.00000
     12       9.6795      2.00000
     13      13.1400      2.00000
     14      13.7660      2.00000
     15      14.5322      2.00000
     16      15.5769      2.00000
     17      17.0460      1.97995
     18      19.6574      0.00000
     19      20.8680      0.00000
     20      22.6754      0.00000
     21      23.5844      0.00000
     22      24.5504      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6754      2.00000
      2      -4.5367      2.00000
      3      -3.3275      2.00000
      4      -2.2132      2.00000
      5      -0.1241      2.00000
      6       1.9155      2.00000
      7       2.8941      2.00000
      8       6.2556      2.00000
      9       6.8647      2.00000
     10       7.2878      2.00000
     11       7.6307      2.00000
     12       7.9829      2.00000
     13       9.5301      2.00000
     14      11.2892      2.00000
     15      11.5242      2.00000
     16      12.4410      2.00000
     17      17.1203      1.79757
     18      22.1222      0.00000
     19      22.7442      0.00000
     20      23.3062      0.00000
     21      24.5752      0.00000
     22      24.6024      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6807      2.00000
      2      -3.1019      2.00000
      3      -1.7563      2.00000
      4      -1.3160      2.00000
      5      -0.4705      2.00000
      6       1.1633      2.00000
      7       3.5538      2.00000
      8       4.0179      2.00000
      9       5.2683      2.00000
     10       5.3723      2.00000
     11       6.3979      2.00000
     12       7.7993      2.00000
     13      10.3884      2.00000
     14      11.9589      2.00000
     15      12.0254      2.00000
     16      15.3314      2.00000
     17      17.2780      0.33905
     18      20.2926      0.00000
     19      22.0328      0.00000
     20      24.7094      0.00000
     21      25.5886      0.00000
     22      27.1328      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.7133      2.00000
      2      -3.4069      2.00000
      3      -1.8938      2.00000
      4      -1.2113      2.00000
      5      -0.5705      2.00000
      6       1.3677      2.00000
      7       1.9773      2.00000
      8       2.4040      2.00000
      9       2.6665      2.00000
     10       4.0685      2.00000
     11       7.8130      2.00000
     12       8.9965      2.00000
     13      10.6790      2.00000
     14      13.6792      2.00000
     15      16.7193      2.00000
     16      18.3050      0.00000
     17      18.6892      0.00000
     18      21.6319      0.00000
     19      22.5733      0.00000
     20      23.2289      0.00000
     21      23.7362      0.00000
     22      26.9711      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.5263      2.00000
      2      -5.4834      2.00000
      3      -3.1137      2.00000
      4      -0.0791      2.00000
      5       0.6499      2.00000
      6       1.0374      2.00000
      7       1.6146      2.00000
      8       2.4287      2.00000
      9       2.5155      2.00000
     10       5.2472      2.00000
     11       7.5468      2.00000
     12       9.8503      2.00000
     13      11.9892      2.00000
     14      13.1951      2.00000
     15      14.2649      2.00000
     16      17.2169      0.92696
     17      19.9951      0.00000
     18      20.0051      0.00000
     19      23.6581      0.00000
     20      24.1062      0.00000
     21      24.2289      0.00000
     22      24.2363      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2911      2.00000
      2      -3.7180      2.00000
      3      -2.5266      2.00000
      4      -1.4904      2.00000
      5      -0.6030      2.00000
      6       0.7540      2.00000
      7       4.4040      2.00000
      8       5.0520      2.00000
      9       6.2498      2.00000
     10       6.7009      2.00000
     11       7.5928      2.00000
     12       7.6621      2.00000
     13       8.4857      2.00000
     14       9.3413      2.00000
     15      13.6946      2.00000
     16      15.0969      2.00000
     17      16.7769      2.00000
     18      19.2918      0.00000
     19      22.0128      0.00000
     20      24.0093      0.00000
     21      27.5726      0.00000
     22      28.4166      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
  9.154  12.149  -0.000   0.000  -0.002  -0.001  -0.000   0.007
 12.149  16.122  -0.000   0.000  -0.003  -0.001  -0.000   0.009
 -0.000  -0.000  -3.388  -0.002  -0.002   6.621   0.003   0.004
  0.000   0.000  -0.002  -3.385   0.003   0.003   6.615  -0.004
 -0.002  -0.003  -0.002   0.003  -3.392   0.004  -0.004   6.628
 -0.001  -0.001   6.621   0.003   0.004 -15.013  -0.007  -0.007
 -0.000  -0.000   0.003   6.615  -0.004  -0.007 -15.004   0.007
  0.007   0.009   0.004  -0.004   6.628  -0.007   0.007 -15.030
 total augmentation occupancy for first ion, spin component:           1
 10.057  -4.951   0.272   0.014  -0.149   0.044   0.005  -0.033
 -4.951   2.618  -0.158  -0.010   0.108  -0.024  -0.004   0.021
  0.272  -0.158   1.883  -0.050   0.025   0.170  -0.001   0.008
  0.014  -0.010  -0.050   1.750  -0.067  -0.001   0.134  -0.015
 -0.149   0.108   0.025  -0.067   1.788   0.008  -0.015   0.183
  0.044  -0.024   0.170  -0.001   0.008   0.019   0.001   0.001
  0.005  -0.004  -0.001   0.134  -0.015   0.001   0.016  -0.002
 -0.033   0.021   0.008  -0.015   0.183   0.001  -0.002   0.022


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


    CHARGE:  cpu time    0.0414: real time    0.0414
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.1100: real time    0.1100
    STRESS:  cpu time    0.2617: real time    0.2617
    FORCOR:  cpu time    0.0195: real time    0.0195
    FORHAR:  cpu time    0.0045: real time    0.0045
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   162.51357   162.51357   162.51357
  Ewald    -485.69432  -513.78948  -590.14490    60.04330    32.35043   -84.89692
  Hartree    23.68172    23.51173    19.17789    13.00658     7.77084   -15.73327
  E(xc)    -129.39996  -129.73118  -130.03215     0.16709     0.22068    -0.29944
  Local     -46.52663   -23.72854    48.16702   -64.12101   -33.91909    89.27242
  n-local   -27.97159   -36.24681   -40.93570     0.91590     0.44024    -0.21746
  augment    -3.88014    -3.81730    -3.69933    -0.08159    -0.03253     0.09051
  Kinetic   512.28974   578.61976   636.79663   -12.40707    -2.55783    15.28349
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.01239    57.33174   101.84304    -2.47679     4.27274     3.49933
  in kB     248.24157  2839.39084  5043.84076  -122.66437   211.61029   173.30631
  external pressure =     2710.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       32.35
      direct lattice vectors                 reciprocal lattice vectors
    -0.847391729  2.941810492  1.191074460    -0.051082998  0.267517651  0.142498613
     3.665807395  1.171194211 -0.884602931     0.220588766  0.098386910 -0.086065609
    -1.198392875  0.874662924 -2.071636109    -0.123562783  0.111795740 -0.364030946

  length of vectors
     3.284962721  3.948716510  2.548108491     0.307377652  0.256411148  0.400355565


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.131E+02 0.196E+02 0.640E+00   0.153E+02 -.199E+02 -.579E+00   -.197E+01 0.667E+00 0.372E+00   -.169E-03 -.171E-03 -.483E-04
   0.131E+02 -.196E+02 -.640E+00   -.153E+02 0.199E+02 0.579E+00   0.197E+01 -.667E+00 -.372E+00   0.169E-03 0.171E-03 0.483E-04
   -.131E+02 0.196E+02 0.640E+00   0.153E+02 -.199E+02 -.579E+00   -.197E+01 0.667E+00 0.372E+00   -.169E-03 -.171E-03 -.483E-04
   0.131E+02 -.196E+02 -.640E+00   -.153E+02 0.199E+02 0.579E+00   0.197E+01 -.667E+00 -.372E+00   0.169E-03 0.171E-03 0.483E-04
   -.131E+02 0.196E+02 0.640E+00   0.153E+02 -.199E+02 -.579E+00   -.197E+01 0.667E+00 0.372E+00   -.169E-03 -.171E-03 -.483E-04
   0.131E+02 -.196E+02 -.640E+00   -.153E+02 0.199E+02 0.579E+00   0.197E+01 -.667E+00 -.372E+00   0.169E-03 0.171E-03 0.483E-04
   -.131E+02 0.196E+02 0.640E+00   0.153E+02 -.199E+02 -.579E+00   -.197E+01 0.667E+00 0.372E+00   -.169E-03 -.171E-03 -.483E-04
   0.131E+02 -.196E+02 -.640E+00   -.153E+02 0.199E+02 0.579E+00   0.197E+01 -.667E+00 -.372E+00   0.169E-03 0.171E-03 0.483E-04
 -----------------------------------------------------------------------------------------------
   -.251E-11 0.561E-12 -.281E-11   -.107E-13 0.000E+00 -.555E-15   0.888E-15 -.222E-15 0.111E-15   0.856E-13 -.595E-13 0.847E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.35410      1.04611     -1.26416         0.215076      0.420964      0.432490
     -0.03428      2.32239     -1.69006        -0.215076     -0.420964     -0.432490
      2.07800      1.19437     -0.67064         0.215076      0.420964      0.432490
      2.39782      2.47066     -1.09655        -0.215076     -0.420964     -0.432490
     -0.17860      2.07968      0.36720         0.215076      0.420964      0.432490
      0.14122      3.35596     -0.05871        -0.215076     -0.420964     -0.432490
      1.05511      3.10261     -1.11092         0.215076      0.420964      0.432490
      1.37492      4.37889     -1.53683        -0.215076     -0.420964     -0.432490
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.13977453 eV

  energy  without entropy=      -49.13156427  energy(sigma->0) =      -49.13566940
 
 d Force = 0.2132433E-03[ 0.575E-04, 0.369E-03]  d Energy = 0.2143034E-03-0.106E-05
 d Force =-0.1561585E+00[-0.157E+00,-0.155E+00]  d Ewald  =-0.1561593E+00 0.759E-06


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


    POTLOK:  cpu time    0.0202: real time    0.0202


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




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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0228: real time    0.0228
     LOOP+:  cpu time    2.2841: real time    2.2845


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


    POTLOK:  cpu time    0.0192: real time    0.0192
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.4506: real time    0.4507
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5159: real time    0.5160

 eigenvalue-minimisations  :  1492
 total energy-change (2. order) :-0.7143094E-02  (-0.1583288E+01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8822182 magnetization 

 Broyden mixing:
  rms(total) = 0.11638E+00    rms(broyden)= 0.11634E+00
  rms(prec ) = 0.22840E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1588.56119416
  -Hartree energ DENC   =       -66.53448940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39314871
  PAW double counting   =      4412.32079959    -4418.26609109
  entropy T*S    EENTRO =        -0.01107610
  eigenvalues    EBANDS =       150.79611270
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.14691743 eV

  energy without entropy =      -49.13584133  energy(sigma->0) =      -49.14137938


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




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0193: real time    0.0193
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.4566: real time    0.4577
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0308: real time    0.0308
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5106: real time    0.5117

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) : 0.6978085E-02  (-0.2016614E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8840960 magnetization 

 Broyden mixing:
  rms(total) = 0.66103E-01    rms(broyden)= 0.66101E-01
  rms(prec ) = 0.12949E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7713
  1.7713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1588.56119416
  -Hartree energ DENC   =       -66.47267865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.38752716
  PAW double counting   =      4441.18582378    -4447.12492658
  entropy T*S    EENTRO =        -0.01117931
  eigenvalues    EBANDS =       150.74081610
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.13993934 eV

  energy without entropy =      -49.12876003  energy(sigma->0) =      -49.13434969


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




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0144: real time    0.0144
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3433: real time    0.3433
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0298: real time    0.0298
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3904: real time    0.3904

 eigenvalue-minimisations  :  1606
 total energy-change (2. order) : 0.1045626E-01  (-0.2221939E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8846440 magnetization 

 Broyden mixing:
  rms(total) = 0.78359E-02    rms(broyden)= 0.78343E-02
  rms(prec ) = 0.13142E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5602
  1.0662  2.0541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1588.56119416
  -Hartree energ DENC   =       -66.54916650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39397952
  PAW double counting   =      4435.20080381    -4441.14307017
  entropy T*S    EENTRO =        -0.01120251
  eigenvalues    EBANDS =       150.82449460
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.12948308 eV

  energy without entropy =      -49.11828057  energy(sigma->0) =      -49.12388183


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3506: real time    0.3581
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0302: real time    0.0302
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3978: real time    0.4052

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.1735886E-03  (-0.2354221E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8845048 magnetization 

 Broyden mixing:
  rms(total) = 0.63335E-02    rms(broyden)= 0.63335E-02
  rms(prec ) = 0.83947E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4268
  2.0149  0.9091  1.3563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1588.56119416
  -Hartree energ DENC   =       -66.55685697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39463695
  PAW double counting   =      4433.29453139    -4439.23759570
  entropy T*S    EENTRO =        -0.01120243
  eigenvalues    EBANDS =       150.83215195
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.12965667 eV

  energy without entropy =      -49.11845424  energy(sigma->0) =      -49.12405545


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




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


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3736: real time    0.3736
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0298: real time    0.0298
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4204: real time    0.4205

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) : 0.3919564E-05  (-0.2807305E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8844738 magnetization 

 Broyden mixing:
  rms(total) = 0.21587E-02    rms(broyden)= 0.21587E-02
  rms(prec ) = 0.28088E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6095
  2.4338  1.9057  1.0494  1.0494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1588.56119416
  -Hartree energ DENC   =       -66.56080592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39496501
  PAW double counting   =      4429.47628893    -4435.41999104
  entropy T*S    EENTRO =        -0.01120464
  eigenvalues    EBANDS =       150.83641675
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.12965275 eV

  energy without entropy =      -49.11844810  energy(sigma->0) =      -49.12405043


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3027: real time    0.3027
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0299: real time    0.0299
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3496: real time    0.3496

 eigenvalue-minimisations  :  1334
 total energy-change (2. order) :-0.1091101E-05  (-0.3346806E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8844725 magnetization 

 Broyden mixing:
  rms(total) = 0.35091E-03    rms(broyden)= 0.35090E-03
  rms(prec ) = 0.52136E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6978
  2.5147  2.0709  1.8350  0.9958  1.0728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1588.56119416
  -Hartree energ DENC   =       -66.56101560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39498683
  PAW double counting   =      4427.74592902    -4433.68982070
  entropy T*S    EENTRO =        -0.01120544
  eigenvalues    EBANDS =       150.83679389
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.12965384 eV

  energy without entropy =      -49.11844840  energy(sigma->0) =      -49.12405112


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0169: real time    0.0169
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    0.2885: real time    0.2888
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3117: real time    0.3120

 eigenvalue-minimisations  :   866
 total energy-change (2. order) :-0.3562718E-07  (-0.2390180E-07)
 number of electron      31.9999996 magnetization 
 augmentation part        0.8844725 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1588.56119416
  -Hartree energ DENC   =       -66.55925714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39483879
  PAW double counting   =      4427.30535653    -4433.24920903
  entropy T*S    EENTRO =        -0.01120513
  eigenvalues    EBANDS =       150.83514395
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.12965388 eV

  energy without entropy =      -49.11844874  energy(sigma->0) =      -49.12405131


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -40.4720       2 -40.4720       3 -40.4720       4 -40.4720       5 -40.4720
       6 -40.4720       7 -40.4720       8 -40.4720
 
 
 
 E-fermi :  17.2373     XC(G=0): -15.2481     alpha+bet :-24.7844

 Fermi energy:        17.2373034921

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6845      2.00000
      2      -5.6099      2.00000
      3      -2.1577      2.00000
      4      -0.8942      2.00000
      5       2.0193      2.00000
      6       2.1296      2.00000
      7       3.0299      2.00000
      8       4.3155      2.00000
      9       7.3713      2.00000
     10       7.7011      2.00000
     11       9.2093      2.00000
     12       9.2623      2.00000
     13       9.7964      2.00000
     14      12.7228      2.00000
     15      14.9409      2.00000
     16      16.1178      2.00000
     17      18.8546      0.00000
     18      19.1049      0.00000
     19      20.2716      0.00000
     20      20.8802      0.00000
     21      24.5965      0.00000
     22      26.2358      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4052      2.00000
      2      -6.2622      2.00000
      3      -4.6136      2.00000
      4      -0.9437      2.00000
      5       0.3944      2.00000
      6       2.1818      2.00000
      7       4.8954      2.00000
      8       5.2771      2.00000
      9       7.4407      2.00000
     10       8.1567      2.00000
     11       9.1238      2.00000
     12      10.5215      2.00000
     13      10.7628      2.00000
     14      11.4027      2.00000
     15      15.8350      2.00000
     16      16.0106      2.00000
     17      18.0167      0.00000
     18      20.0434      0.00000
     19      20.1732      0.00000
     20      23.2275      0.00000
     21      23.9088      0.00000
     22      24.7426      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1026      2.00000
      2      -6.7750      2.00000
      3      -3.7160      2.00000
      4      -2.4602      2.00000
      5       0.1426      2.00000
      6       2.5908      2.00000
      7       3.4493      2.00000
      8       6.9068      2.00000
      9       8.5904      2.00000
     10       8.9912      2.00000
     11      10.1053      2.00000
     12      10.5670      2.00000
     13      11.1425      2.00000
     14      12.2876      2.00000
     15      13.3182      2.00000
     16      13.9941      2.00000
     17      19.6702      0.00000
     18      19.7106      0.00000
     19      21.5578      0.00000
     20      22.7543      0.00000
     21      23.1272      0.00000
     22      23.4043      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5843      2.00000
      2      -5.3116      2.00000
      3      -2.8896      2.00000
      4      -0.9779      2.00000
      5       0.2650      2.00000
      6       3.0797      2.00000
      7       3.3352      2.00000
      8       4.6127      2.00000
      9       7.2363      2.00000
     10       9.2503      2.00000
     11       9.9012      2.00000
     12      10.0817      2.00000
     13      10.2438      2.00000
     14      12.8188      2.00000
     15      13.8684      2.00000
     16      15.3840      2.00000
     17      18.1422      0.00000
     18      19.0931      0.00000
     19      20.2526      0.00000
     20      20.9928      0.00000
     21      22.9906      0.00000
     22      24.7014      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6016      2.00000
      2      -8.2571      2.00000
      3      -1.4061      2.00000
      4       0.3603      2.00000
      5       2.3108      2.00000
      6       3.1009      2.00000
      7       3.4381      2.00000
      8       4.6151      2.00000
      9       6.1675      2.00000
     10       7.2561      2.00000
     11       7.6677      2.00000
     12       8.8943      2.00000
     13      10.4080      2.00000
     14      11.4927      2.00000
     15      16.9010      2.00000
     16      17.2012      1.39018
     17      18.4811      0.00000
     18      19.8849      0.00000
     19      20.4716      0.00000
     20      22.6184      0.00000
     21      22.6711      0.00000
     22      24.5334      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2880      2.00000
      2      -7.1543      2.00000
      3      -5.3700      2.00000
      4      -3.5361      2.00000
      5       4.2295      2.00000
      6       5.1452      2.00000
      7       5.4017      2.00000
      8       5.5755      2.00000
      9       6.1267      2.00000
     10       7.5525      2.00000
     11       8.6993      2.00000
     12       9.5267      2.00000
     13      10.0234      2.00000
     14      10.9650      2.00000
     15      15.3800      2.00000
     16      16.7953      2.00000
     17      17.7505      0.00000
     18      18.3133      0.00000
     19      19.0486      0.00000
     20      23.5412      0.00000
     21      23.8492      0.00000
     22      25.1783      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.1265      2.00000
      2      -6.4229      2.00000
      3      -5.6419      2.00000
      4      -4.7750      2.00000
      5       3.2481      2.00000
      6       4.2715      2.00000
      7       6.1799      2.00000
      8       6.3079      2.00000
      9       7.6534      2.00000
     10       7.7162      2.00000
     11       8.7295      2.00000
     12      10.9676      2.00000
     13      11.5541      2.00000
     14      12.0018      2.00000
     15      12.8879      2.00000
     16      13.3370      2.00000
     17      18.3178      0.00000
     18      19.2139      0.00000
     19      19.7899      0.00000
     20      21.7186      0.00000
     21      22.5835      0.00000
     22      25.6655      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5479      2.00000
      2      -8.0146      2.00000
      3      -1.7846      2.00000
      4      -1.3860      2.00000
      5       3.0077      2.00000
      6       3.3522      2.00000
      7       3.5278      2.00000
      8       5.0632      2.00000
      9       6.5095      2.00000
     10       6.7548      2.00000
     11       8.8931      2.00000
     12      10.4141      2.00000
     13      11.0211      2.00000
     14      12.5412      2.00000
     15      13.2911      2.00000
     16      16.7334      2.00000
     17      18.2212      0.00000
     18      19.3137      0.00000
     19      21.5956      0.00000
     20      21.7955      0.00000
     21      21.9402      0.00000
     22      24.4724      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0046      2.00000
      2      -7.5797      2.00000
      3      -1.2134      2.00000
      4       0.0747      2.00000
      5       1.9089      2.00000
      6       1.9370      2.00000
      7       4.2991      2.00000
      8       5.0040      2.00000
      9       5.1122      2.00000
     10       7.2732      2.00000
     11       9.2337      2.00000
     12       9.4132      2.00000
     13       9.5188      2.00000
     14      11.8651      2.00000
     15      16.9997      1.99922
     16      17.2154      1.24337
     17      18.4363      0.00000
     18      19.2750      0.00000
     19      20.6948      0.00000
     20      23.5737      0.00000
     21      24.1632      0.00000
     22      24.8972      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8273      2.00000
      2      -6.2447      2.00000
      3      -5.3336      2.00000
      4      -3.6011      2.00000
      5       2.4473      2.00000
      6       5.3279      2.00000
      7       5.5955      2.00000
      8       5.7878      2.00000
      9       7.4707      2.00000
     10       7.6518      2.00000
     11       7.6869      2.00000
     12       9.1139      2.00000
     13       9.6860      2.00000
     14      11.9409      2.00000
     15      15.3554      2.00000
     16      17.2114      1.28542
     17      17.6428      0.00000
     18      19.4943      0.00000
     19      20.7501      0.00000
     20      22.7947      0.00000
     21      24.0922      0.00000
     22      25.4516      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2452      2.00000
      2      -6.3207      2.00000
      3      -6.2272      2.00000
      4      -3.6231      2.00000
      5       3.3626      2.00000
      6       3.7990      2.00000
      7       4.0431      2.00000
      8       6.2293      2.00000
      9       8.0902      2.00000
     10       8.7399      2.00000
     11       9.8299      2.00000
     12      10.8505      2.00000
     13      10.9261      2.00000
     14      11.8042      2.00000
     15      12.9914      2.00000
     16      13.1517      2.00000
     17      17.5036      0.00017
     18      21.2656      0.00000
     19      21.2806      0.00000
     20      21.7186      0.00000
     21      24.1878      0.00000
     22      25.0204      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8121      2.00000
      2      -7.5734      2.00000
      3      -2.6293      2.00000
      4       0.0772      2.00000
      5       2.3944      2.00000
      6       3.3823      2.00000
      7       3.6228      2.00000
      8       4.4983      2.00000
      9       4.7309      2.00000
     10       7.6638      2.00000
     11       9.5564      2.00000
     12      11.1052      2.00000
     13      11.6909      2.00000
     14      12.0465      2.00000
     15      14.6030      2.00000
     16      14.7216      2.00000
     17      16.0797      2.00000
     18      21.7276      0.00000
     19      22.6088      0.00000
     20      23.6060      0.00000
     21      24.0311      0.00000
     22      24.6680      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8182      2.00000
      2      -4.6502      2.00000
      3      -2.1459      2.00000
      4      -2.0929      2.00000
      5       1.7486      2.00000
      6       1.9475      2.00000
      7       3.4557      2.00000
      8       4.7868      2.00000
      9       6.1741      2.00000
     10       8.0262      2.00000
     11       9.0473      2.00000
     12       9.1855      2.00000
     13      11.7515      2.00000
     14      12.2330      2.00000
     15      15.0829      2.00000
     16      16.1515      2.00000
     17      17.2659      0.68603
     18      20.3342      0.00000
     19      21.2132      0.00000
     20      21.4838      0.00000
     21      25.1387      0.00000
     22      25.9610      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.5840      2.00000
      2      -6.2507      2.00000
      3      -3.3144      2.00000
      4      -1.3217      2.00000
      5      -1.0261      2.00000
      6       2.2104      2.00000
      7       5.7368      2.00000
      8       6.1352      2.00000
      9       6.6710      2.00000
     10       7.0781      2.00000
     11       8.4712      2.00000
     12       9.9964      2.00000
     13      11.4643      2.00000
     14      12.7080      2.00000
     15      15.4814      2.00000
     16      16.7584      2.00000
     17      19.5643      0.00000
     18      20.5189      0.00000
     19      20.8669      0.00000
     20      22.0971      0.00000
     21      23.8013      0.00000
     22      24.2566      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1426      2.00000
      2      -6.9994      2.00000
      3      -3.4421      2.00000
      4      -0.7931      2.00000
      5      -0.2211      2.00000
      6       0.3877      2.00000
      7       4.4054      2.00000
      8       5.4694      2.00000
      9       9.2582      2.00000
     10       9.3050      2.00000
     11       9.9491      2.00000
     12      10.7560      2.00000
     13      11.6764      2.00000
     14      12.2814      2.00000
     15      12.6018      2.00000
     16      14.2727      2.00000
     17      18.8143      0.00000
     18      21.2439      0.00000
     19      23.1315      0.00000
     20      23.5552      0.00000
     21      23.7773      0.00000
     22      23.9519      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6722      2.00000
      2      -4.6913      2.00000
      3      -3.1670      2.00000
      4      -1.7795      2.00000
      5       1.9436      2.00000
      6       2.4719      2.00000
      7       3.1531      2.00000
      8       4.3256      2.00000
      9       5.4579      2.00000
     10       9.8069      2.00000
     11      10.1548      2.00000
     12      10.4037      2.00000
     13      11.4846      2.00000
     14      13.2580      2.00000
     15      13.4192      2.00000
     16      14.8321      2.00000
     17      16.9890      1.99955
     18      18.9316      0.00000
     19      21.1400      0.00000
     20      22.7076      0.00000
     21      24.2725      0.00000
     22      24.6158      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.3242      2.00000
      2      -4.3073      2.00000
      3      -3.6373      2.00000
      4       0.6870      2.00000
      5       1.8057      2.00000
      6       2.4085      2.00000
      7       2.8142      2.00000
      8       3.5950      2.00000
      9       5.0744      2.00000
     10       5.6115      2.00000
     11       5.7313      2.00000
     12       6.8064      2.00000
     13       8.5172      2.00000
     14      11.8183      2.00000
     15      12.3267      2.00000
     16      16.5716      2.00000
     17      18.1061      0.00000
     18      18.6734      0.00000
     19      21.7861      0.00000
     20      24.7892      0.00000
     21      25.2008      0.00000
     22      27.7987      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3146      2.00000
      2      -3.8579      2.00000
      3      -3.2060      2.00000
      4      -1.6549      2.00000
      5      -0.5495      2.00000
      6       1.3287      2.00000
      7       3.1912      2.00000
      8       4.5861      2.00000
      9       4.7145      2.00000
     10       5.2738      2.00000
     11       5.6339      2.00000
     12       5.8706      2.00000
     13      10.1936      2.00000
     14      12.7969      2.00000
     15      16.9271      1.99999
     16      18.1085      0.00000
     17      19.5705      0.00000
     18      19.6794      0.00000
     19      21.2199      0.00000
     20      25.6130      0.00000
     21      26.3160      0.00000
     22      26.4447      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.2581      2.00000
      2      -5.0054      2.00000
      3      -3.9187      2.00000
      4      -1.8545      2.00000
      5      -0.4374      2.00000
      6       1.7933      2.00000
      7       3.1398      2.00000
      8       3.6069      2.00000
      9       4.0075      2.00000
     10       5.1480      2.00000
     11       7.1721      2.00000
     12       8.3454      2.00000
     13      11.2297      2.00000
     14      13.2532      2.00000
     15      14.0037      2.00000
     16      17.7153      0.00000
     17      17.9321      0.00000
     18      21.2616      0.00000
     19      21.6780      0.00000
     20      23.6022      0.00000
     21      24.4391      0.00000
     22      26.5596      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.9751      2.00000
      2      -4.3344      2.00000
      3      -3.7030      2.00000
      4      -1.6501      2.00000
      5       2.2520      2.00000
      6       2.4568      2.00000
      7       2.8953      2.00000
      8       3.3662      2.00000
      9       6.2301      2.00000
     10       6.9528      2.00000
     11       6.9799      2.00000
     12       7.1017      2.00000
     13       8.3660      2.00000
     14      10.5983      2.00000
     15      14.1532      2.00000
     16      15.0547      2.00000
     17      17.2558      0.79332
     18      17.5973      0.00000
     19      21.0259      0.00000
     20      24.3866      0.00000
     21      25.4112      0.00000
     22      27.1612      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.0290      2.00000
      2      -6.6232      2.00000
      3      -3.2894      2.00000
      4       0.5195      2.00000
      5       1.8818      2.00000
      6       2.4426      2.00000
      7       3.2022      2.00000
      8       4.1380      2.00000
      9       4.7597      2.00000
     10       4.7906      2.00000
     11       6.5911      2.00000
     12       7.7460      2.00000
     13       8.3543      2.00000
     14      12.5494      2.00000
     15      13.0903      2.00000
     16      15.5892      2.00000
     17      17.9124      0.00000
     18      19.7222      0.00000
     19      20.8548      0.00000
     20      23.3834      0.00000
     21      24.1648      0.00000
     22      27.2374      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.9845      2.00000
      2      -5.8511      2.00000
      3      -2.1582      2.00000
      4      -1.4250      2.00000
      5      -0.8618      2.00000
      6      -0.6394      2.00000
      7       2.4368      2.00000
      8       2.6533      2.00000
      9       6.0597      2.00000
     10       7.0517      2.00000
     11       7.2450      2.00000
     12       7.8792      2.00000
     13      11.6699      2.00000
     14      12.7972      2.00000
     15      16.3270      2.00000
     16      17.3612      0.07974
     17      17.5007      0.00020
     18      18.2930      0.00000
     19      20.2930      0.00000
     20      24.7594      0.00000
     21      25.0612      0.00000
     22      25.1364      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.0838      2.00000
      2      -4.4035      2.00000
      3      -4.2666      2.00000
      4      -3.6487      2.00000
      5      -1.8774      2.00000
      6       0.8662      2.00000
      7       2.2017      2.00000
      8       5.0409      2.00000
      9       5.4065      2.00000
     10       7.3144      2.00000
     11       8.4645      2.00000
     12       8.6276      2.00000
     13      11.7355      2.00000
     14      13.9624      2.00000
     15      13.9692      2.00000
     16      16.2428      2.00000
     17      16.4249      2.00000
     18      17.6282      0.00000
     19      22.6200      0.00000
     20      22.8400      0.00000
     21      23.5298      0.00000
     22      25.2213      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.7291      2.00000
      2      -6.1137      2.00000
      3      -4.1046      2.00000
      4      -0.2702      2.00000
      5       0.1842      2.00000
      6       0.5990      2.00000
      7       5.2062      2.00000
      8       5.6813      2.00000
      9       6.1512      2.00000
     10       6.5402      2.00000
     11       7.6680      2.00000
     12       8.3401      2.00000
     13       8.8921      2.00000
     14       9.7766      2.00000
     15      12.4483      2.00000
     16      13.2918      2.00000
     17      19.1655      0.00000
     18      19.8456      0.00000
     19      20.9402      0.00000
     20      21.2315      0.00000
     21      24.4764      0.00000
     22      26.5451      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1061      2.00000
      2      -4.8085      2.00000
      3      -2.1237      2.00000
      4      -1.6913      2.00000
      5       1.7898      2.00000
      6       1.7967      2.00000
      7       3.4020      2.00000
      8       3.5050      2.00000
      9       3.9210      2.00000
     10       5.4491      2.00000
     11       5.8570      2.00000
     12       9.9132      2.00000
     13      11.2558      2.00000
     14      11.3646      2.00000
     15      13.2825      2.00000
     16      14.6297      2.00000
     17      16.9825      1.99969
     18      20.5841      0.00000
     19      21.0020      0.00000
     20      23.4016      0.00000
     21      23.6678      0.00000
     22      27.3025      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.2112      2.00000
      2      -3.7420      2.00000
      3      -2.6960      2.00000
      4      -0.5540      2.00000
      5       0.1052      2.00000
      6       0.1543      2.00000
      7       0.4057      2.00000
      8       0.5868      2.00000
      9       4.1658      2.00000
     10       7.0010      2.00000
     11       8.2738      2.00000
     12       9.9188      2.00000
     13      12.5999      2.00000
     14      13.1731      2.00000
     15      16.3786      2.00000
     16      17.2817      0.52984
     17      18.3743      0.00000
     18      18.4072      0.00000
     19      21.1724      0.00000
     20      22.5590      0.00000
     21      23.4145      0.00000
     22      24.9805      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.8427      2.00000
      2      -5.1506      2.00000
      3      -3.0092      2.00000
      4      -1.5386      2.00000
      5      -1.4221      2.00000
      6      -1.3154      2.00000
      7       2.9531      2.00000
      8       3.4689      2.00000
      9       4.9519      2.00000
     10       5.7693      2.00000
     11       9.5553      2.00000
     12       9.6053      2.00000
     13      12.6765      2.00000
     14      13.5106      2.00000
     15      14.6508      2.00000
     16      15.9474      2.00000
     17      17.1307      1.86817
     18      19.1216      0.00000
     19      20.9681      0.00000
     20      23.1382      0.00000
     21      23.2838      0.00000
     22      25.1120      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6583      2.00000
      2      -4.5589      2.00000
      3      -3.2647      2.00000
      4      -2.2326      2.00000
      5      -0.2542      2.00000
      6       1.9068      2.00000
      7       2.9308      2.00000
      8       5.9286      2.00000
      9       7.0183      2.00000
     10       7.2493      2.00000
     11       7.7344      2.00000
     12       8.0936      2.00000
     13       9.2907      2.00000
     14      11.0443      2.00000
     15      11.8816      2.00000
     16      12.2070      2.00000
     17      17.3514      0.10669
     18      21.6252      0.00000
     19      22.8258      0.00000
     20      23.0848      0.00000
     21      24.5833      0.00000
     22      24.9514      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6816      2.00000
      2      -3.1059      2.00000
      3      -1.7132      2.00000
      4      -1.3581      2.00000
      5      -0.4358      2.00000
      6       1.3202      2.00000
      7       3.3796      2.00000
      8       3.8657      2.00000
      9       5.0922      2.00000
     10       5.2533      2.00000
     11       6.6007      2.00000
     12       7.6440      2.00000
     13      10.3518      2.00000
     14      12.0318      2.00000
     15      12.0753      2.00000
     16      15.1442      2.00000
     17      17.4041      0.01836
     18      20.4208      0.00000
     19      21.7077      0.00000
     20      24.5706      0.00000
     21      25.7478      0.00000
     22      27.5888      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.7190      2.00000
      2      -3.3906      2.00000
      3      -1.8354      2.00000
      4      -1.2162      2.00000
      5      -0.6434      2.00000
      6       1.1989      2.00000
      7       2.1533      2.00000
      8       2.3070      2.00000
      9       2.5307      2.00000
     10       4.3871      2.00000
     11       7.7088      2.00000
     12       8.8725      2.00000
     13      10.4153      2.00000
     14      13.2823      2.00000
     15      16.8876      2.00000
     16      18.4882      0.00000
     17      18.7708      0.00000
     18      21.9569      0.00000
     19      22.7207      0.00000
     20      23.1995      0.00000
     21      23.5318      0.00000
     22      25.6755      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.5119      2.00000
      2      -5.4816      2.00000
      3      -3.1145      2.00000
      4      -0.1007      2.00000
      5       0.5638      2.00000
      6       0.9670      2.00000
      7       1.5928      2.00000
      8       2.2401      2.00000
      9       2.7501      2.00000
     10       5.4569      2.00000
     11       7.4346      2.00000
     12       9.7086      2.00000
     13      11.6600      2.00000
     14      13.3857      2.00000
     15      13.9260      2.00000
     16      17.5169      0.00008
     17      19.9905      0.00000
     18      20.1218      0.00000
     19      23.2831      0.00000
     20      24.0015      0.00000
     21      24.1771      0.00000
     22      24.4626      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2845      2.00000
      2      -3.7257      2.00000
      3      -2.4671      2.00000
      4      -1.5102      2.00000
      5      -0.5669      2.00000
      6       0.6219      2.00000
      7       4.4380      2.00000
      8       4.7843      2.00000
      9       6.3309      2.00000
     10       6.8019      2.00000
     11       7.4444      2.00000
     12       7.5036      2.00000
     13       8.5112      2.00000
     14       9.3750      2.00000
     15      14.0288      2.00000
     16      14.7879      2.00000
     17      16.8228      2.00000
     18      19.3298      0.00000
     19      21.5922      0.00000
     20      24.0973      0.00000
     21      27.9343      0.00000
     22      28.6587      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
  9.156  12.151   0.000   0.000  -0.002  -0.002  -0.001   0.005
 12.151  16.125   0.000   0.000  -0.002  -0.003  -0.001   0.006
  0.000   0.000  -3.390  -0.001  -0.002   6.625   0.003   0.003
  0.000   0.000  -0.001  -3.387   0.003   0.003   6.618  -0.005
 -0.002  -0.002  -0.002   0.003  -3.393   0.003  -0.005   6.631
 -0.002  -0.003   6.625   0.003   0.003 -15.020  -0.007  -0.005
 -0.001  -0.001   0.003   6.618  -0.005  -0.007 -15.009   0.008
  0.005   0.006   0.003  -0.005   6.631  -0.005   0.008 -15.035
 total augmentation occupancy for first ion, spin component:           1
 10.085  -4.963   0.358   0.007  -0.070   0.056   0.004  -0.022
 -4.963   2.626  -0.206  -0.002   0.060  -0.030  -0.003   0.015
  0.358  -0.206   1.900  -0.098  -0.003   0.173  -0.006   0.003
  0.007  -0.002  -0.098   1.742  -0.103  -0.006   0.134  -0.020
 -0.070   0.060  -0.003  -0.103   1.781   0.003  -0.020   0.182
  0.056  -0.030   0.173  -0.006   0.003   0.020   0.000   0.001
  0.004  -0.003  -0.006   0.134  -0.020   0.000   0.016  -0.003
 -0.022   0.015   0.003  -0.020   0.182   0.001  -0.003   0.021


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


    CHARGE:  cpu time    0.0392: real time    0.0392
    FORLOC:  cpu time    0.0017: real time    0.0017
    FORNL :  cpu time    0.0984: real time    0.0984
    STRESS:  cpu time    0.2464: real time    0.2464
    FORCOR:  cpu time    0.0193: real time    0.0193
    FORHAR:  cpu time    0.0045: real time    0.0045
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   162.51357   162.51357   162.51357
  Ewald    -490.23690  -504.98573  -593.34128    37.42734    12.02435  -101.39297
  Hartree    23.42579    24.55745    18.57613     9.78102     5.16000   -17.13918
  E(xc)    -129.44084  -129.74400  -130.03495     0.11695     0.20895    -0.31559
  Local     -42.80843   -30.99494    50.89086   -41.51123   -14.06730   104.11744
  n-local   -27.34704   -36.14706   -39.63756     0.15871     0.99624    -0.53513
  augment    -3.84531    -3.82072    -3.67513    -0.05286    -0.00436     0.11668
  Kinetic   515.00702   578.36444   633.28831    -6.73995    -2.90332    17.34696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.26785    59.74301    98.57995    -0.82002     1.41456     2.19821
  in kB     359.94507  2958.81049  4882.23443   -40.61179    70.05711   108.86790
  external pressure =     2733.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       32.35
      direct lattice vectors                 reciprocal lattice vectors
    -0.847391729  2.941810492  1.191074460    -0.051082998  0.267517651  0.142498613
     3.665807395  1.171194211 -0.884602931     0.220588766  0.098386910 -0.086065609
    -1.198392875  0.874662924 -2.071636109    -0.123562783  0.111795740 -0.364030946

  length of vectors
     3.284962721  3.948716510  2.548108491     0.307377652  0.256411148  0.400355565


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.923E+01 0.233E+02 -.478E+00   0.108E+02 -.242E+02 0.194E+00   -.172E+01 0.531E+00 -.165E+00   -.615E-05 0.610E-05 0.257E-04
   0.923E+01 -.233E+02 0.478E+00   -.108E+02 0.242E+02 -.194E+00   0.172E+01 -.531E+00 0.165E+00   0.615E-05 -.610E-05 -.257E-04
   -.923E+01 0.233E+02 -.478E+00   0.108E+02 -.242E+02 0.194E+00   -.172E+01 0.531E+00 -.165E+00   -.615E-05 0.610E-05 0.257E-04
   0.923E+01 -.233E+02 0.478E+00   -.108E+02 0.242E+02 -.194E+00   0.172E+01 -.531E+00 0.165E+00   0.615E-05 -.610E-05 -.257E-04
   -.923E+01 0.233E+02 -.478E+00   0.108E+02 -.242E+02 0.194E+00   -.172E+01 0.531E+00 -.165E+00   -.615E-05 0.610E-05 0.257E-04
   0.923E+01 -.233E+02 0.478E+00   -.108E+02 0.242E+02 -.194E+00   0.172E+01 -.531E+00 0.165E+00   0.615E-05 -.610E-05 -.257E-04
   -.923E+01 0.233E+02 -.478E+00   0.108E+02 -.242E+02 0.194E+00   -.172E+01 0.531E+00 -.165E+00   -.615E-05 0.610E-05 0.257E-04
   0.923E+01 -.233E+02 0.478E+00   -.108E+02 0.242E+02 -.194E+00   0.172E+01 -.531E+00 0.165E+00   0.615E-05 -.610E-05 -.257E-04
 -----------------------------------------------------------------------------------------------
   -.378E-11 -.328E-13 -.339E-11   0.178E-14 0.355E-14 -.508E-14   -.666E-15 -.333E-15 -.555E-16   0.225E-15 0.358E-14 0.487E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.33772      1.06150     -1.24708        -0.195240     -0.349404     -0.448942
     -0.05066      2.30700     -1.70713         0.195240      0.349404      0.448942
      2.09438      1.20977     -0.65357        -0.195240     -0.349404     -0.448942
      2.38144      2.45526     -1.11362         0.195240      0.349404      0.448942
     -0.16222      2.09507      0.38427        -0.195240     -0.349404     -0.448942
      0.12484      3.34057     -0.07578         0.195240      0.349404      0.448942
      1.07148      3.11800     -1.09385        -0.195240     -0.349404     -0.448942
      1.35855      4.36350     -1.55390         0.195240      0.349404      0.448942
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.12965388 eV

  energy  without entropy=      -49.11844874  energy(sigma->0) =      -49.12405131
 
 d Force = 0.4582125E-02[-0.130E+00, 0.139E+00]  d Energy =-0.1012066E-01 0.147E-01
 d Force =-0.1034434E+01[-0.155E+01,-0.521E+00]  d Ewald  =-0.1064886E+01 0.305E-01


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


    POTLOK:  cpu time    0.0202: real time    0.0202


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


 Conjugate gradient step on ions:
 trial-energy change:    0.010121  1 .order   -0.004582   -0.139082    0.129918
  (g-gl).g = 0.165E+00      g.g   = 0.158E+00  gl.gl    = 0.212E+01
 g(Force)  = 0.158E+00   g(Stress)= 0.000E+00 ortho     =-0.686E-02
 gamma     =   0.07791
 trial     =   0.88082
 opt step  =   0.38437  (harmonic =   0.45542) maximal distance =0.00744965
 next E    =   -49.168899   (d E  =  -0.02912)


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


    WAVPRE:  cpu time    0.0046: real time    0.0046
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0218: real time    0.0218
     LOOP+:  cpu time    3.3581: real time    3.3671


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


    POTLOK:  cpu time    0.0184: real time    0.0184
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.4615: real time    0.4615
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5278: real time    0.5278

 eigenvalue-minimisations  :  1492
 total energy-change (2. order) :-0.4375419E-01  (-0.4980699E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8887871 magnetization 

 Broyden mixing:
  rms(total) = 0.63946E-01    rms(broyden)= 0.63925E-01
  rms(prec ) = 0.12722E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.28861518
  -Hartree energ DENC   =       -66.36281459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.37658896
  PAW double counting   =      4427.25269996    -4433.19655175
  entropy T*S    EENTRO =        -0.01190489
  eigenvalues    EBANDS =       151.34131716
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.17340803 eV

  energy without entropy =      -49.16150313  energy(sigma->0) =      -49.16745558


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




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0199: real time    0.0199
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5325: real time    0.5325
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6004: real time    0.6004

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2403656E-02  (-0.6040979E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8881215 magnetization 

 Broyden mixing:
  rms(total) = 0.35945E-01    rms(broyden)= 0.35944E-01
  rms(prec ) = 0.70320E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9996
  1.9996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.28861518
  -Hartree energ DENC   =       -66.37834880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.37784349
  PAW double counting   =      4427.04371911    -4432.98782122
  entropy T*S    EENTRO =        -0.01169621
  eigenvalues    EBANDS =       151.35804213
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.17100437 eV

  energy without entropy =      -49.15930816  energy(sigma->0) =      -49.16515627


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




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0197: real time    0.0197
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.4527: real time    0.4537
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0317: real time    0.0317
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5078: real time    0.5088

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.3022258E-02  (-0.6974740E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8874237 magnetization 

 Broyden mixing:
  rms(total) = 0.41186E-02    rms(broyden)= 0.41176E-02
  rms(prec ) = 0.78859E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5431
  1.0323  2.0539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.28861518
  -Hartree energ DENC   =       -66.40266770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.37981954
  PAW double counting   =      4418.52167616    -4424.46651263
  entropy T*S    EENTRO =        -0.01138369
  eigenvalues    EBANDS =       151.38382907
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16798211 eV

  energy without entropy =      -49.15659843  energy(sigma->0) =      -49.16229027


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0147: real time    0.0147
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3478: real time    0.3478
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0302: real time    0.0302
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3957: real time    0.3957

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4095552E-04  (-0.7411145E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8875065 magnetization 

 Broyden mixing:
  rms(total) = 0.30254E-02    rms(broyden)= 0.30253E-02
  rms(prec ) = 0.42766E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6450
  2.2182  1.2479  1.4689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.28861518
  -Hartree energ DENC   =       -66.39422711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.37910595
  PAW double counting   =      4418.12273032    -4424.06674589
  entropy T*S    EENTRO =        -0.01141125
  eigenvalues    EBANDS =       151.37526778
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16802307 eV

  energy without entropy =      -49.15661182  energy(sigma->0) =      -49.16231744


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0142: real time    0.0142
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3664: real time    0.3664
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0298: real time    0.0298
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4134: real time    0.4134

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) : 0.1879797E-05  (-0.1002527E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8875230 magnetization 

 Broyden mixing:
  rms(total) = 0.45247E-03    rms(broyden)= 0.45246E-03
  rms(prec ) = 0.67955E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6138
  2.4392  1.8593  1.1465  1.0101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.28861518
  -Hartree energ DENC   =       -66.39289041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.37899052
  PAW double counting   =      4416.71419640    -4422.65755600
  entropy T*S    EENTRO =        -0.01141613
  eigenvalues    EBANDS =       151.37339729
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16802119 eV

  energy without entropy =      -49.15660506  energy(sigma->0) =      -49.16231312


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




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


    POTLOK:  cpu time    0.0142: real time    0.0142
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2384: real time    0.2384
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.2550: real time    0.2550

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2136176E-08  (-0.6524208E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8875230 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.28861518
  -Hartree energ DENC   =       -66.39356762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.37903740
  PAW double counting   =      4416.55539899    -4422.49867914
  entropy T*S    EENTRO =        -0.01141674
  eigenvalues    EBANDS =       151.37394879
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16802119 eV

  energy without entropy =      -49.15660445  energy(sigma->0) =      -49.16231282


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -40.4538       2 -40.4538       3 -40.4538       4 -40.4538       5 -40.4538
       6 -40.4538       7 -40.4538       8 -40.4538
 
 
 
 E-fermi :  17.2496     XC(G=0): -15.2479     alpha+bet :-24.7844

 Fermi energy:        17.2496308238

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6823      2.00000
      2      -5.6085      2.00000
      3      -2.1524      2.00000
      4      -0.8878      2.00000
      5       2.0760      2.00000
      6       2.1027      2.00000
      7       2.9395      2.00000
      8       4.3391      2.00000
      9       7.4728      2.00000
     10       7.6320      2.00000
     11       9.2656      2.00000
     12       9.2720      2.00000
     13       9.9192      2.00000
     14      12.9701      2.00000
     15      15.0124      2.00000
     16      15.9990      2.00000
     17      18.8788      0.00000
     18      18.9697      0.00000
     19      20.5148      0.00000
     20      20.5777      0.00000
     21      24.9375      0.00000
     22      25.9992      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4030      2.00000
      2      -6.2609      2.00000
      3      -4.6042      2.00000
      4      -0.9644      2.00000
      5       0.3909      2.00000
      6       2.2215      2.00000
      7       4.9866      2.00000
      8       5.2209      2.00000
      9       7.3151      2.00000
     10       8.1881      2.00000
     11       9.1395      2.00000
     12      10.6296      2.00000
     13      10.9387      2.00000
     14      11.5622      2.00000
     15      15.6846      2.00000
     16      15.8649      2.00000
     17      18.1077      0.00000
     18      19.9517      0.00000
     19      20.4583      0.00000
     20      23.3036      0.00000
     21      23.4297      0.00000
     22      24.9771      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1014      2.00000
      2      -6.7739      2.00000
      3      -3.7325      2.00000
      4      -2.4474      2.00000
      5       0.1663      2.00000
      6       2.5516      2.00000
      7       3.5675      2.00000
      8       7.0146      2.00000
      9       8.5501      2.00000
     10       8.9596      2.00000
     11       9.9752      2.00000
     12      10.5261      2.00000
     13      11.2446      2.00000
     14      12.4295      2.00000
     15      13.1777      2.00000
     16      14.0432      2.00000
     17      19.7623      0.00000
     18      19.9581      0.00000
     19      21.4331      0.00000
     20      22.9861      0.00000
     21      23.2224      0.00000
     22      23.5450      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5826      2.00000
      2      -5.3193      2.00000
      3      -2.8931      2.00000
      4      -0.9635      2.00000
      5       0.2671      2.00000
      6       3.1148      2.00000
      7       3.4347      2.00000
      8       4.5693      2.00000
      9       7.1252      2.00000
     10       9.3593      2.00000
     11      10.0298      2.00000
     12      10.0471      2.00000
     13      10.1943      2.00000
     14      12.7281      2.00000
     15      14.1384      2.00000
     16      15.4153      2.00000
     17      17.9371      0.00000
     18      19.1937      0.00000
     19      20.1910      0.00000
     20      21.2476      0.00000
     21      23.1473      0.00000
     22      24.6157      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5986      2.00000
      2      -8.2559      2.00000
      3      -1.3888      2.00000
      4       0.3637      2.00000
      5       2.2285      2.00000
      6       3.0661      2.00000
      7       3.4383      2.00000
      8       4.6903      2.00000
      9       6.1684      2.00000
     10       7.3529      2.00000
     11       7.7788      2.00000
     12       8.7969      2.00000
     13      10.4867      2.00000
     14      11.6999      2.00000
     15      16.7473      2.00000
     16      17.2784      0.68434
     17      18.3601      0.00000
     18      20.3387      0.00000
     19      20.4320      0.00000
     20      22.3724      0.00000
     21      22.7014      0.00000
     22      24.3819      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2865      2.00000
      2      -7.1477      2.00000
      3      -5.3617      2.00000
      4      -3.5537      2.00000
      5       4.1909      2.00000
      6       5.0919      2.00000
      7       5.5295      2.00000
      8       5.6283      2.00000
      9       6.1432      2.00000
     10       7.4595      2.00000
     11       8.7283      2.00000
     12       9.7229      2.00000
     13      10.0650      2.00000
     14      11.0474      2.00000
     15      15.2093      2.00000
     16      16.6086      2.00000
     17      17.8567      0.00000
     18      18.6174      0.00000
     19      18.9700      0.00000
     20      23.3112      0.00000
     21      23.9960      0.00000
     22      25.2097      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.1209      2.00000
      2      -6.4346      2.00000
      3      -5.6429      2.00000
      4      -4.7654      2.00000
      5       3.2848      2.00000
      6       4.3037      2.00000
      7       6.2220      2.00000
      8       6.3224      2.00000
      9       7.6631      2.00000
     10       7.8344      2.00000
     11       8.6732      2.00000
     12      10.7586      2.00000
     13      11.7458      2.00000
     14      12.1046      2.00000
     15      12.7357      2.00000
     16      13.2795      2.00000
     17      18.3215      0.00000
     18      19.5050      0.00000
     19      19.7883      0.00000
     20      21.8137      0.00000
     21      22.6968      0.00000
     22      25.3722      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5438      2.00000
      2      -8.0197      2.00000
      3      -1.7913      2.00000
      4      -1.3818      2.00000
      5       3.0886      2.00000
      6       3.3679      2.00000
      7       3.5808      2.00000
      8       4.9473      2.00000
      9       6.5763      2.00000
     10       6.7330      2.00000
     11       8.7703      2.00000
     12      10.5425      2.00000
     13      11.1547      2.00000
     14      12.7560      2.00000
     15      13.1873      2.00000
     16      16.5666      2.00000
     17      18.1025      0.00000
     18      19.5585      0.00000
     19      21.7289      0.00000
     20      21.7922      0.00000
     21      22.1614      0.00000
     22      24.5243      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0033      2.00000
      2      -7.5756      2.00000
      3      -1.2220      2.00000
      4       0.1061      2.00000
      5       1.8618      2.00000
      6       1.9397      2.00000
      7       4.2640      2.00000
      8       5.0338      2.00000
      9       5.1582      2.00000
     10       7.2630      2.00000
     11       9.1597      2.00000
     12       9.5513      2.00000
     13       9.6603      2.00000
     14      11.9880      2.00000
     15      16.8987      2.00000
     16      17.4271      0.01210
     17      18.2265      0.00000
     18      19.3130      0.00000
     19      20.7936      0.00000
     20      23.5847      0.00000
     21      24.2552      0.00000
     22      24.7656      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8228      2.00000
      2      -6.2436      2.00000
      3      -5.3450      2.00000
      4      -3.5843      2.00000
      5       2.4635      2.00000
      6       5.3377      2.00000
      7       5.6232      2.00000
      8       5.6836      2.00000
      9       7.5349      2.00000
     10       7.6047      2.00000
     11       7.7517      2.00000
     12       9.1923      2.00000
     13       9.8276      2.00000
     14      12.0330      2.00000
     15      15.2070      2.00000
     16      17.0148      1.99910
     17      17.7696      0.00000
     18      19.6083      0.00000
     19      20.8206      0.00000
     20      22.8619      0.00000
     21      24.2554      0.00000
     22      25.4288      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2522      2.00000
      2      -6.3145      2.00000
      3      -6.2164      2.00000
      4      -3.6261      2.00000
      5       3.3883      2.00000
      6       3.7691      2.00000
      7       4.0820      2.00000
      8       6.3829      2.00000
      9       8.0760      2.00000
     10       8.6777      2.00000
     11       9.8077      2.00000
     12      10.7624      2.00000
     13      11.0860      2.00000
     14      11.6098      2.00000
     15      13.0895      2.00000
     16      13.2848      2.00000
     17      17.5878      0.00000
     18      21.3023      0.00000
     19      21.4773      0.00000
     20      21.6269      0.00000
     21      24.3383      0.00000
     22      24.9789      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8147      2.00000
      2      -7.5663      2.00000
      3      -2.6266      2.00000
      4       0.0645      2.00000
      5       2.3799      2.00000
      6       3.5009      2.00000
      7       3.6733      2.00000
      8       4.3241      2.00000
      9       4.8280      2.00000
     10       7.6676      2.00000
     11       9.3911      2.00000
     12      11.2683      2.00000
     13      11.8286      2.00000
     14      12.2264      2.00000
     15      14.5135      2.00000
     16      14.6315      2.00000
     17      16.2067      2.00000
     18      21.9661      0.00000
     19      22.3946      0.00000
     20      23.5936      0.00000
     21      24.2333      0.00000
     22      24.3594      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8166      2.00000
      2      -4.6447      2.00000
      3      -2.1437      2.00000
      4      -2.0969      2.00000
      5       1.7188      2.00000
      6       1.9795      2.00000
      7       3.5989      2.00000
      8       4.5862      2.00000
      9       6.1525      2.00000
     10       8.1382      2.00000
     11       9.0891      2.00000
     12       9.2119      2.00000
     13      11.8914      2.00000
     14      12.3758      2.00000
     15      15.1602      2.00000
     16      16.0511      2.00000
     17      17.3179      0.33441
     18      19.9991      0.00000
     19      21.1991      0.00000
     20      21.7406      0.00000
     21      25.4862      0.00000
     22      25.7936      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.5808      2.00000
      2      -6.2559      2.00000
      3      -3.3140      2.00000
      4      -1.3085      2.00000
      5      -0.9970      2.00000
      6       2.1910      2.00000
      7       5.8372      2.00000
      8       6.0533      2.00000
      9       6.5372      2.00000
     10       7.1212      2.00000
     11       8.5561      2.00000
     12      10.1309      2.00000
     13      11.5653      2.00000
     14      12.8585      2.00000
     15      15.3495      2.00000
     16      16.6120      2.00000
     17      19.6000      0.00000
     18      20.6314      0.00000
     19      21.0941      0.00000
     20      21.8944      0.00000
     21      23.9615      0.00000
     22      24.0064      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1454      2.00000
      2      -6.9961      2.00000
      3      -3.4238      2.00000
      4      -0.8034      2.00000
      5      -0.2461      2.00000
      6       0.4104      2.00000
      7       4.5168      2.00000
      8       5.5255      2.00000
      9       9.1423      2.00000
     10       9.2646      2.00000
     11       9.8121      2.00000
     12      10.8745      2.00000
     13      11.7635      2.00000
     14      12.4151      2.00000
     15      12.4376      2.00000
     16      14.4670      2.00000
     17      18.9449      0.00000
     18      21.2507      0.00000
     19      23.0062      0.00000
     20      23.4909      0.00000
     21      23.9405      0.00000
     22      24.1410      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6726      2.00000
      2      -4.6802      2.00000
      3      -3.1674      2.00000
      4      -1.7908      2.00000
      5       1.9038      2.00000
      6       2.5183      2.00000
      7       3.1936      2.00000
      8       4.4553      2.00000
      9       5.3534      2.00000
     10       9.6232      2.00000
     11      10.2939      2.00000
     12      10.3859      2.00000
     13      11.6368      2.00000
     14      13.1785      2.00000
     15      13.5751      2.00000
     16      14.9549      2.00000
     17      16.9787      1.99987
     18      19.0009      0.00000
     19      20.9710      0.00000
     20      22.9711      0.00000
     21      24.3469      0.00000
     22      24.6965      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.3194      2.00000
      2      -4.3214      2.00000
      3      -3.6433      2.00000
      4       0.7198      2.00000
      5       1.8275      2.00000
      6       2.2590      2.00000
      7       2.9009      2.00000
      8       3.6694      2.00000
      9       4.9817      2.00000
     10       5.6955      2.00000
     11       5.8238      2.00000
     12       6.8356      2.00000
     13       8.6592      2.00000
     14      11.7350      2.00000
     15      12.4194      2.00000
     16      16.6217      2.00000
     17      18.0452      0.00000
     18      18.3190      0.00000
     19      22.0745      0.00000
     20      25.1126      0.00000
     21      25.3984      0.00000
     22      27.6119      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3080      2.00000
      2      -3.8743      2.00000
      3      -3.2041      2.00000
      4      -1.6558      2.00000
      5      -0.4759      2.00000
      6       1.2434      2.00000
      7       3.2286      2.00000
      8       4.5857      2.00000
      9       4.6313      2.00000
     10       5.2862      2.00000
     11       5.6892      2.00000
     12       5.9723      2.00000
     13      10.3787      2.00000
     14      12.9321      2.00000
     15      16.7513      2.00000
     16      18.0648      0.00000
     17      19.3749      0.00000
     18      19.6649      0.00000
     19      21.4856      0.00000
     20      25.7821      0.00000
     21      26.0388      0.00000
     22      26.4281      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.2581      2.00000
      2      -5.0016      2.00000
      3      -3.9307      2.00000
      4      -1.8839      2.00000
      5      -0.3594      2.00000
      6       1.7488      2.00000
      7       3.1978      2.00000
      8       3.6393      2.00000
      9       4.0740      2.00000
     10       5.1779      2.00000
     11       7.1730      2.00000
     12       8.1931      2.00000
     13      11.3647      2.00000
     14      13.1551      2.00000
     15      14.2612      2.00000
     16      17.4781      0.00124
     17      18.1495      0.00000
     18      21.1107      0.00000
     19      21.7838      0.00000
     20      23.4476      0.00000
     21      24.4993      0.00000
     22      26.7541      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.9730      2.00000
      2      -4.3384      2.00000
      3      -3.7266      2.00000
      4      -1.6689      2.00000
      5       2.2788      2.00000
      6       2.5381      2.00000
      7       3.0201      2.00000
      8       3.3887      2.00000
      9       6.2084      2.00000
     10       6.9544      2.00000
     11       7.0074      2.00000
     12       7.0236      2.00000
     13       8.3715      2.00000
     14      10.6326      2.00000
     15      14.1481      2.00000
     16      14.9924      2.00000
     17      17.4148      0.01953
     18      17.5976      0.00000
     19      21.0458      0.00000
     20      24.2421      0.00000
     21      25.5972      0.00000
     22      27.4976      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.0201      2.00000
      2      -6.6307      2.00000
      3      -3.3069      2.00000
      4       0.5200      2.00000
      5       1.9721      2.00000
      6       2.4935      2.00000
      7       3.1297      2.00000
      8       4.0368      2.00000
      9       4.7675      2.00000
     10       4.8338      2.00000
     11       6.6463      2.00000
     12       7.9679      2.00000
     13       8.3722      2.00000
     14      12.4553      2.00000
     15      13.2590      2.00000
     16      15.4300      2.00000
     17      17.7882      0.00000
     18      19.6881      0.00000
     19      21.1995      0.00000
     20      23.2129      0.00000
     21      24.2886      0.00000
     22      27.1935      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.9747      2.00000
      2      -5.8560      2.00000
      3      -2.1479      2.00000
      4      -1.3935      2.00000
      5      -0.9693      2.00000
      6      -0.5866      2.00000
      7       2.4868      2.00000
      8       2.6583      2.00000
      9       6.2432      2.00000
     10       6.7913      2.00000
     11       7.3017      2.00000
     12       7.9536      2.00000
     13      11.8586      2.00000
     14      12.9097      2.00000
     15      16.1753      2.00000
     16      17.2466      1.03421
     17      17.7708      0.00000
     18      18.1807      0.00000
     19      20.3282      0.00000
     20      24.3649      0.00000
     21      24.8855      0.00000
     22      25.2497      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.0768      2.00000
      2      -4.4263      2.00000
      3      -4.2912      2.00000
      4      -3.6418      2.00000
      5      -1.8053      2.00000
      6       0.8910      2.00000
      7       2.1528      2.00000
      8       5.1323      2.00000
      9       5.5591      2.00000
     10       7.3632      2.00000
     11       8.2621      2.00000
     12       8.5006      2.00000
     13      11.8509      2.00000
     14      13.8322      2.00000
     15      14.2086      2.00000
     16      16.3008      2.00000
     17      16.7099      2.00000
     18      17.4978      0.00045
     19      22.4881      0.00000
     20      22.8655      0.00000
     21      23.1698      0.00000
     22      25.3534      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.7216      2.00000
      2      -6.1295      2.00000
      3      -4.1217      2.00000
      4      -0.3196      2.00000
      5       0.2614      2.00000
      6       0.6683      2.00000
      7       5.3753      2.00000
      8       5.6941      2.00000
      9       6.1625      2.00000
     10       6.5191      2.00000
     11       7.5816      2.00000
     12       8.4205      2.00000
     13       8.7231      2.00000
     14       9.7622      2.00000
     15      12.4943      2.00000
     16      13.4655      2.00000
     17      19.2752      0.00000
     18      19.7352      0.00000
     19      20.8179      0.00000
     20      21.2440      0.00000
     21      24.7557      0.00000
     22      26.5148      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1089      2.00000
      2      -4.7949      2.00000
      3      -2.1530      2.00000
      4      -1.6806      2.00000
      5       1.7360      2.00000
      6       1.7653      2.00000
      7       3.4947      2.00000
      8       3.5611      2.00000
      9       3.9940      2.00000
     10       5.5981      2.00000
     11       5.7586      2.00000
     12       9.9326      2.00000
     13      11.2976      2.00000
     14      11.3853      2.00000
     15      13.2061      2.00000
     16      14.5884      2.00000
     17      17.2330      1.18599
     18      20.6092      0.00000
     19      20.8989      0.00000
     20      23.2777      0.00000
     21      23.5801      0.00000
     22      27.1283      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.2107      2.00000
      2      -3.7286      2.00000
      3      -2.7125      2.00000
      4      -0.5599      2.00000
      5       0.0406      2.00000
      6       0.1533      2.00000
      7       0.4540      2.00000
      8       0.6549      2.00000
      9       4.3029      2.00000
     10       6.7409      2.00000
     11       8.3457      2.00000
     12       9.9946      2.00000
     13      12.7412      2.00000
     14      13.3573      2.00000
     15      16.8003      2.00000
     16      17.2448      1.05437
     17      18.1198      0.00000
     18      18.2186      0.00000
     19      21.1111      0.00000
     20      22.2833      0.00000
     21      23.1208      0.00000
     22      25.1245      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.8582      2.00000
      2      -5.1594      2.00000
      3      -2.9949      2.00000
      4      -1.5548      2.00000
      5      -1.3799      2.00000
      6      -1.2628      2.00000
      7       3.0370      2.00000
      8       3.3969      2.00000
      9       5.1039      2.00000
     10       5.5130      2.00000
     11       9.6238      2.00000
     12       9.6511      2.00000
     13      12.9394      2.00000
     14      13.6572      2.00000
     15      14.5797      2.00000
     16      15.7421      2.00000
     17      17.0809      1.98300
     18      19.4185      0.00000
     19      20.9126      0.00000
     20      22.8832      0.00000
     21      23.4522      0.00000
     22      24.7913      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6672      2.00000
      2      -4.5453      2.00000
      3      -3.2996      2.00000
      4      -2.2197      2.00000
      5      -0.1789      2.00000
      6       1.9120      2.00000
      7       2.9128      2.00000
      8       6.1117      2.00000
      9       6.9328      2.00000
     10       7.2884      2.00000
     11       7.6633      2.00000
     12       8.0337      2.00000
     13       9.4237      2.00000
     14      11.1823      2.00000
     15      11.6813      2.00000
     16      12.3399      2.00000
     17      17.2220      1.30395
     18      21.9126      0.00000
     19      22.7803      0.00000
     20      23.2242      0.00000
     21      24.5640      0.00000
     22      24.7638      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6806      2.00000
      2      -3.1024      2.00000
      3      -1.7211      2.00000
      4      -1.3498      2.00000
      5      -0.4520      2.00000
      6       1.2307      2.00000
      7       3.4801      2.00000
      8       3.9526      2.00000
      9       5.1907      2.00000
     10       5.3234      2.00000
     11       6.4945      2.00000
     12       7.7314      2.00000
     13      10.3765      2.00000
     14      12.0082      2.00000
     15      12.0181      2.00000
     16      15.2618      2.00000
     17      17.3332      0.23710
     18      20.3558      0.00000
     19      21.8860      0.00000
     20      24.6407      0.00000
     21      25.6627      0.00000
     22      27.3390      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.7152      2.00000
      2      -3.3986      2.00000
      3      -1.8640      2.00000
      4      -1.2121      2.00000
      5      -0.6060      2.00000
      6       1.2960      2.00000
      7       2.0562      2.00000
      8       2.3640      2.00000
      9       2.6088      2.00000
     10       4.2080      2.00000
     11       7.7671      2.00000
     12       8.9432      2.00000
     13      10.5654      2.00000
     14      13.5070      2.00000
     15      16.7901      2.00000
     16      18.5038      0.00000
     17      18.6064      0.00000
     18      21.7740      0.00000
     19      22.6399      0.00000
     20      23.2196      0.00000
     21      23.6412      0.00000
     22      26.2429      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.5193      2.00000
      2      -5.4820      2.00000
      3      -3.1125      2.00000
      4      -0.0844      2.00000
      5       0.6144      2.00000
      6       1.0069      2.00000
      7       1.6089      2.00000
      8       2.3435      2.00000
      9       2.6161      2.00000
     10       5.3427      2.00000
     11       7.4982      2.00000
     12       9.7880      2.00000
     13      11.8483      2.00000
     14      13.2782      2.00000
     15      14.1207      2.00000
     16      17.3513      0.15033
     17      19.9946      0.00000
     18      20.0438      0.00000
     19      23.4955      0.00000
     20      24.1525      0.00000
     21      24.2134      0.00000
     22      24.2662      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2876      2.00000
      2      -3.7201      2.00000
      3      -2.4999      2.00000
      4      -1.4922      2.00000
      5      -0.5920      2.00000
      6       0.6987      2.00000
      7       4.4215      2.00000
      8       4.9344      2.00000
      9       6.2869      2.00000
     10       6.7443      2.00000
     11       7.5520      2.00000
     12       7.5694      2.00000
     13       8.5153      2.00000
     14       9.3450      2.00000
     15      13.8388      2.00000
     16      14.9639      2.00000
     17      16.8042      2.00000
     18      19.3045      0.00000
     19      21.8303      0.00000
     20      24.0461      0.00000
     21      27.7548      0.00000
     22      28.6063      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
  9.155  12.150  -0.000   0.000  -0.002  -0.001  -0.000   0.006
 12.150  16.123  -0.000   0.000  -0.002  -0.002  -0.000   0.008
 -0.000  -0.000  -3.389  -0.001  -0.002   6.622   0.003   0.004
  0.000   0.000  -0.001  -3.386   0.003   0.003   6.617  -0.005
 -0.002  -0.002  -0.002   0.003  -3.392   0.004  -0.005   6.629
 -0.001  -0.002   6.622   0.003   0.004 -15.016  -0.007  -0.006
 -0.000  -0.000   0.003   6.617  -0.005  -0.007 -15.006   0.008
  0.006   0.008   0.004  -0.005   6.629  -0.006   0.008 -15.032
 total augmentation occupancy for first ion, spin component:           1
 10.066  -4.954   0.311   0.013  -0.113   0.050   0.005  -0.028
 -4.954   2.621  -0.180  -0.007   0.088  -0.027  -0.003   0.018
  0.311  -0.180   1.891  -0.071   0.012   0.171  -0.004   0.006
  0.013  -0.007  -0.071   1.746  -0.085  -0.003   0.134  -0.017
 -0.113   0.088   0.012  -0.085   1.784   0.006  -0.018   0.183
  0.050  -0.027   0.171  -0.003   0.006   0.019   0.000   0.001
  0.005  -0.003  -0.004   0.134  -0.018   0.000   0.016  -0.002
 -0.028   0.018   0.006  -0.017   0.183   0.001  -0.002   0.021


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


    CHARGE:  cpu time    0.0307: real time    0.0307
    FORLOC:  cpu time    0.0014: real time    0.0014
    FORNL :  cpu time    0.0769: real time    0.0769
    STRESS:  cpu time    0.1753: real time    0.1753
    FORCOR:  cpu time    0.0143: real time    0.0143
    FORHAR:  cpu time    0.0033: real time    0.0033
    MIXING:  cpu time    0.0005: real time    0.0005
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   162.51357   162.51357   162.51357
  Ewald    -487.73986  -509.92828  -591.62315    50.02284    23.49365   -92.37494
  Hartree    23.58994    23.95118    18.85315    11.55850     6.60988   -16.39147
  E(xc)    -129.41180  -129.73138  -130.03017     0.14441     0.21457    -0.30709
  Local     -44.87853   -26.99969    49.52745   -54.07702   -25.23800    96.09666
  n-local   -27.73207   -36.16647   -40.35016     0.64021     0.65851    -0.27984
  augment    -3.86301    -3.81600    -3.68758    -0.06865    -0.02010     0.10175
  Kinetic   513.59711   578.28399   635.23077   -10.28760    -2.63240    16.00184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.07535    58.10692   100.43389    -2.06731     3.08612     2.84691
  in kB     300.88567  2877.78207  4974.05196  -102.38475   152.84182   140.99493
  external pressure =     2717.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       32.35
      direct lattice vectors                 reciprocal lattice vectors
    -0.847391729  2.941810492  1.191074460    -0.051082998  0.267517651  0.142498613
     3.665807395  1.171194211 -0.884602931     0.220588766  0.098386910 -0.086065609
    -1.198392875  0.874662924 -2.071636109    -0.123562783  0.111795740 -0.364030946

  length of vectors
     3.284962721  3.948716510  2.548108491     0.307377652  0.256411148  0.400355565


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.113E+02 0.213E+02 0.286E+00   0.132E+02 -.219E+02 -.359E+00   -.195E+01 0.579E+00 0.980E-01   0.363E-03 -.284E-03 -.299E-03
   0.113E+02 -.213E+02 -.286E+00   -.132E+02 0.219E+02 0.359E+00   0.195E+01 -.579E+00 -.980E-01   -.363E-03 0.284E-03 0.299E-03
   -.113E+02 0.213E+02 0.286E+00   0.132E+02 -.219E+02 -.359E+00   -.195E+01 0.579E+00 0.980E-01   0.363E-03 -.284E-03 -.299E-03
   0.113E+02 -.213E+02 -.286E+00   -.132E+02 0.219E+02 0.359E+00   0.195E+01 -.579E+00 -.980E-01   -.363E-03 0.284E-03 0.299E-03
   -.113E+02 0.213E+02 0.286E+00   0.132E+02 -.219E+02 -.359E+00   -.195E+01 0.579E+00 0.980E-01   0.363E-03 -.284E-03 -.299E-03
   0.113E+02 -.213E+02 -.286E+00   -.132E+02 0.219E+02 0.359E+00   0.195E+01 -.579E+00 -.980E-01   -.363E-03 0.284E-03 0.299E-03
   -.113E+02 0.213E+02 0.286E+00   0.132E+02 -.219E+02 -.359E+00   -.195E+01 0.579E+00 0.980E-01   0.363E-03 -.284E-03 -.299E-03
   0.113E+02 -.213E+02 -.286E+00   -.132E+02 0.219E+02 0.359E+00   0.195E+01 -.579E+00 -.980E-01   -.363E-03 0.284E-03 0.299E-03
 -----------------------------------------------------------------------------------------------
   0.911E-13 -.135E-11 0.181E-11   -.124E-13 0.711E-14 -.136E-13   0.222E-15 -.222E-15 -.555E-16   -.645E-14 0.670E-14 -.332E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.34695      1.05282     -1.25671        -0.041266      0.017262      0.024400
     -0.04143      2.31567     -1.69751         0.041266     -0.017262     -0.024400
      2.08515      1.20109     -0.66319        -0.041266      0.017262      0.024400
      2.39067      2.46394     -1.10400         0.041266     -0.017262     -0.024400
     -0.17145      2.08640      0.37465        -0.041266      0.017262      0.024400
      0.13407      3.34925     -0.06616         0.041266     -0.017262     -0.024400
      1.06226      3.10933     -1.10347        -0.041266      0.017262      0.024400
      1.36778      4.37218     -1.54428         0.041266     -0.017262     -0.024400
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.16802119 eV

  energy  without entropy=      -49.15660445  energy(sigma->0) =      -49.16231282
 
 d Force = 0.3659747E-01[-0.299E-04, 0.732E-01]  d Energy = 0.3836732E-01-0.177E-02
 d Force = 0.7220600E+00[ 0.572E+00, 0.873E+00]  d Ewald  = 0.7274210E+00-0.536E-02


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


    POTLOK:  cpu time    0.0149: real time    0.0149


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




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


    WAVPRE:  cpu time    0.0036: real time    0.0036
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0153: real time    0.0153
     LOOP+:  cpu time    3.0400: real time    3.0410


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


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3645: real time    0.3648
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0347: real time    0.0347
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4163: real time    0.4166

 eigenvalue-minimisations  :  1606
 total energy-change (2. order) :-0.4977118E-03  (-0.8740572E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8892538 magnetization 

 Broyden mixing:
  rms(total) = 0.11028E-01    rms(broyden)= 0.11026E-01
  rms(prec ) = 0.22834E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.01619593
  -Hartree energ DENC   =       -66.50216834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.38546313
  PAW double counting   =      4416.55767219    -4422.50093070
  entropy T*S    EENTRO =        -0.01058126
  eigenvalues    EBANDS =       151.20234971
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16851890 eV

  energy without entropy =      -49.15793764  energy(sigma->0) =      -49.16322827


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




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0166: real time    0.0166
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.4659: real time    0.4660
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0397: real time    0.0397
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5259: real time    0.5259

 eigenvalue-minimisations  :  1670
 total energy-change (2. order) : 0.1452193E-03  (-0.1446093E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8891083 magnetization 

 Broyden mixing:
  rms(total) = 0.60910E-02    rms(broyden)= 0.60909E-02
  rms(prec ) = 0.12259E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0028
  2.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.01619593
  -Hartree energ DENC   =       -66.56089411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39007903
  PAW double counting   =      4418.46817033    -4424.41350098
  entropy T*S    EENTRO =        -0.01057278
  eigenvalues    EBANDS =       151.25866845
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16837368 eV

  energy without entropy =      -49.15780090  energy(sigma->0) =      -49.16308729


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




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0195: real time    0.0195
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.4936: real time    0.4936
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0403: real time    0.0403
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5575: real time    0.5575

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) : 0.9400496E-04  (-0.2396509E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8889198 magnetization 

 Broyden mixing:
  rms(total) = 0.86239E-03    rms(broyden)= 0.86223E-03
  rms(prec ) = 0.15610E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5295
  1.1191  1.9400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.01619593
  -Hartree energ DENC   =       -66.61710375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39439607
  PAW double counting   =      4422.09129220    -4428.03864095
  entropy T*S    EENTRO =        -0.01056373
  eigenvalues    EBANDS =       151.31266410
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16827968 eV

  energy without entropy =      -49.15771594  energy(sigma->0) =      -49.16299781


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0195: real time    0.0195
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5008: real time    0.5008
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5647: real time    0.5647

 eigenvalue-minimisations  :  1636
 total energy-change (2. order) :-0.9838514E-06  (-0.2392417E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8889397 magnetization 

 Broyden mixing:
  rms(total) = 0.66243E-03    rms(broyden)= 0.66243E-03
  rms(prec ) = 0.82337E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7986
  1.1850  2.5488  1.6621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.01619593
  -Hartree energ DENC   =       -66.60939143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39378326
  PAW double counting   =      4422.40201016    -4428.34904259
  entropy T*S    EENTRO =        -0.01056533
  eigenvalues    EBANDS =       151.30524889
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16828066 eV

  energy without entropy =      -49.15771533  energy(sigma->0) =      -49.16299799


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0195: real time    0.0195
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.3261: real time    0.3261
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3489: real time    0.3490

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.6073333E-07  (-0.2681255E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8889397 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.01619593
  -Hartree energ DENC   =       -66.60780178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39365538
  PAW double counting   =      4423.46164246    -4429.40855322
  entropy T*S    EENTRO =        -0.01056583
  eigenvalues    EBANDS =       151.30366589
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16828072 eV

  energy without entropy =      -49.15771489  energy(sigma->0) =      -49.16299781


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -40.4506       2 -40.4506       3 -40.4506       4 -40.4506       5 -40.4506
       6 -40.4506       7 -40.4506       8 -40.4506
 
 
 
 E-fermi :  17.2349     XC(G=0): -15.2463     alpha+bet :-24.7844

 Fermi energy:        17.2348711984

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6837      2.00000
      2      -5.6117      2.00000
      3      -2.1565      2.00000
      4      -0.8923      2.00000
      5       2.0622      2.00000
      6       2.0953      2.00000
      7       2.9265      2.00000
      8       4.3434      2.00000
      9       7.4876      2.00000
     10       7.6459      2.00000
     11       9.2606      2.00000
     12       9.2833      2.00000
     13       9.9018      2.00000
     14      13.0082      2.00000
     15      15.0265      2.00000
     16      15.9797      2.00000
     17      18.8841      0.00000
     18      18.9181      0.00000
     19      20.4650      0.00000
     20      20.6080      0.00000
     21      24.9758      0.00000
     22      26.0237      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4044      2.00000
      2      -6.2638      2.00000
      3      -4.6084      2.00000
      4      -0.9688      2.00000
      5       0.3870      2.00000
      6       2.2082      2.00000
      7       4.9999      2.00000
      8       5.2108      2.00000
      9       7.2960      2.00000
     10       8.1930      2.00000
     11       9.1591      2.00000
     12      10.6575      2.00000
     13      10.9586      2.00000
     14      11.5448      2.00000
     15      15.6408      2.00000
     16      15.8408      2.00000
     17      18.1163      0.00000
     18      19.9193      0.00000
     19      20.5024      0.00000
     20      23.3052      0.00000
     21      23.4132      0.00000
     22      25.0265      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1035      2.00000
      2      -6.7758      2.00000
      3      -3.7362      2.00000
      4      -2.4554      2.00000
      5       0.1583      2.00000
      6       2.5506      2.00000
      7       3.5797      2.00000
      8       7.0322      2.00000
      9       8.5370      2.00000
     10       8.9566      2.00000
     11       9.9657      2.00000
     12      10.4984      2.00000
     13      11.2696      2.00000
     14      12.4424      2.00000
     15      13.1508      2.00000
     16      14.0170      2.00000
     17      19.7817      0.00000
     18      19.9929      0.00000
     19      21.4109      0.00000
     20      23.0277      0.00000
     21      23.2443      0.00000
     22      23.5514      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5841      2.00000
      2      -5.3225      2.00000
      3      -2.8966      2.00000
      4      -0.9691      2.00000
      5       0.2489      2.00000
      6       3.1124      2.00000
      7       3.4574      2.00000
      8       4.5634      2.00000
      9       7.1310      2.00000
     10       9.3462      2.00000
     11      10.0371      2.00000
     12      10.0473      2.00000
     13      10.1714      2.00000
     14      12.7147      2.00000
     15      14.1806      2.00000
     16      15.4337      2.00000
     17      17.8856      0.00000
     18      19.2061      0.00000
     19      20.1688      0.00000
     20      21.2770      0.00000
     21      23.1595      0.00000
     22      24.6133      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6004      2.00000
      2      -8.2579      2.00000
      3      -1.3948      2.00000
      4       0.3597      2.00000
      5       2.2076      2.00000
      6       3.0590      2.00000
      7       3.4325      2.00000
      8       4.7097      2.00000
      9       6.1572      2.00000
     10       7.3431      2.00000
     11       7.7934      2.00000
     12       8.8079      2.00000
     13      10.4716      2.00000
     14      11.7377      2.00000
     15      16.7290      2.00000
     16      17.3092      0.29311
     17      18.3325      0.00000
     18      20.2885      0.00000
     19      20.4724      0.00000
     20      22.3740      0.00000
     21      22.7090      0.00000
     22      24.3636      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2883      2.00000
      2      -7.1501      2.00000
      3      -5.3656      2.00000
      4      -3.5570      2.00000
      5       4.1925      2.00000
      6       5.0700      2.00000
      7       5.5352      2.00000
      8       5.6258      2.00000
      9       6.1281      2.00000
     10       7.4444      2.00000
     11       8.7220      2.00000
     12       9.7646      2.00000
     13      10.0729      2.00000
     14      11.0706      2.00000
     15      15.1733      2.00000
     16      16.5838      2.00000
     17      17.8730      0.00000
     18      18.6384      0.00000
     19      18.9360      0.00000
     20      23.3241      0.00000
     21      24.0052      0.00000
     22      25.2595      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.1236      2.00000
      2      -6.4372      2.00000
      3      -5.6452      2.00000
      4      -4.7697      2.00000
      5       3.2969      2.00000
      6       4.2933      2.00000
      7       6.2006      2.00000
      8       6.3182      2.00000
      9       7.6509      2.00000
     10       7.8679      2.00000
     11       8.6572      2.00000
     12      10.7397      2.00000
     13      11.7689      2.00000
     14      12.1364      2.00000
     15      12.7088      2.00000
     16      13.2544      2.00000
     17      18.3086      0.00000
     18      19.5234      0.00000
     19      19.7951      0.00000
     20      21.8223      0.00000
     21      22.7261      0.00000
     22      25.3801      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5458      2.00000
      2      -8.0218      2.00000
      3      -1.7953      2.00000
      4      -1.3923      2.00000
      5       3.1070      2.00000
      6       3.3600      2.00000
      7       3.5744      2.00000
      8       4.9393      2.00000
      9       6.5637      2.00000
     10       6.7219      2.00000
     11       8.7847      2.00000
     12      10.5610      2.00000
     13      11.1333      2.00000
     14      12.7872      2.00000
     15      13.1753      2.00000
     16      16.5372      2.00000
     17      18.1122      0.00000
     18      19.5802      0.00000
     19      21.7116      0.00000
     20      21.7898      0.00000
     21      22.1867      0.00000
     22      24.5520      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0047      2.00000
      2      -7.5781      2.00000
      3      -1.2252      2.00000
      4       0.0963      2.00000
      5       1.8462      2.00000
      6       1.9319      2.00000
      7       4.2558      2.00000
      8       5.0539      2.00000
      9       5.1507      2.00000
     10       7.2650      2.00000
     11       9.1752      2.00000
     12       9.5586      2.00000
     13       9.6838      2.00000
     14      11.9617      2.00000
     15      16.8736      2.00000
     16      17.4331      0.00505
     17      18.2049      0.00000
     18      19.3321      0.00000
     19      20.8447      0.00000
     20      23.5586      0.00000
     21      24.2410      0.00000
     22      24.7646      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8244      2.00000
      2      -6.2461      2.00000
      3      -5.3477      2.00000
      4      -3.5901      2.00000
      5       2.4521      2.00000
      6       5.3291      2.00000
      7       5.6354      2.00000
      8       5.6653      2.00000
      9       7.5161      2.00000
     10       7.6315      2.00000
     11       7.7625      2.00000
     12       9.1886      2.00000
     13       9.8500      2.00000
     14      12.0246      2.00000
     15      15.1788      2.00000
     16      16.9841      1.99961
     17      17.7746      0.00000
     18      19.6481      0.00000
     19      20.8036      0.00000
     20      22.8653      0.00000
     21      24.2799      0.00000
     22      25.4039      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2543      2.00000
      2      -6.3171      2.00000
      3      -6.2203      2.00000
      4      -3.6293      2.00000
      5       3.3682      2.00000
      6       3.7607      2.00000
      7       4.0946      2.00000
      8       6.4140      2.00000
      9       8.0730      2.00000
     10       8.6740      2.00000
     11       9.7804      2.00000
     12      10.7452      2.00000
     13      11.1071      2.00000
     14      11.5879      2.00000
     15      13.0634      2.00000
     16      13.3176      2.00000
     17      17.5929      0.00000
     18      21.3000      0.00000
     19      21.4808      0.00000
     20      21.6279      0.00000
     21      24.3600      0.00000
     22      24.9575      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8163      2.00000
      2      -7.5692      2.00000
      3      -2.6325      2.00000
      4       0.0588      2.00000
      5       2.3725      2.00000
      6       3.5180      2.00000
      7       3.6497      2.00000
      8       4.3143      2.00000
      9       4.8395      2.00000
     10       7.6599      2.00000
     11       9.4008      2.00000
     12      11.2907      2.00000
     13      11.8479      2.00000
     14      12.2048      2.00000
     15      14.4936      2.00000
     16      14.6172      2.00000
     17      16.2173      2.00000
     18      21.9814      0.00000
     19      22.4075      0.00000
     20      23.5513      0.00000
     21      24.2369      0.00000
     22      24.3464      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8179      2.00000
      2      -4.6487      2.00000
      3      -2.1479      2.00000
      4      -2.1001      2.00000
      5       1.7089      2.00000
      6       1.9589      2.00000
      7       3.6049      2.00000
      8       4.5706      2.00000
      9       6.1684      2.00000
     10       8.1551      2.00000
     11       9.1117      2.00000
     12       9.2224      2.00000
     13      11.8674      2.00000
     14      12.3809      2.00000
     15      15.1634      2.00000
     16      16.0292      2.00000
     17      17.3299      0.17904
     18      19.9551      0.00000
     19      21.1792      0.00000
     20      21.7785      0.00000
     21      25.4884      0.00000
     22      25.8362      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.5821      2.00000
      2      -6.2584      2.00000
      3      -3.3181      2.00000
      4      -1.3144      2.00000
      5      -1.0057      2.00000
      6       2.1847      2.00000
      7       5.8545      2.00000
      8       6.0403      2.00000
      9       6.5161      2.00000
     10       7.1362      2.00000
     11       8.5808      2.00000
     12      10.1552      2.00000
     13      11.5654      2.00000
     14      12.8330      2.00000
     15      15.3238      2.00000
     16      16.5713      2.00000
     17      19.5920      0.00000
     18      20.6505      0.00000
     19      21.1514      0.00000
     20      21.8741      0.00000
     21      23.9667      0.00000
     22      23.9805      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1472      2.00000
      2      -6.9980      2.00000
      3      -3.4296      2.00000
      4      -0.8096      2.00000
      5      -0.2514      2.00000
      6       0.3995      2.00000
      7       4.5386      2.00000
      8       5.5412      2.00000
      9       9.1362      2.00000
     10       9.2509      2.00000
     11       9.8079      2.00000
     12      10.8958      2.00000
     13      11.7540      2.00000
     14      12.3882      2.00000
     15      12.4115      2.00000
     16      14.4693      2.00000
     17      18.9676      0.00000
     18      21.2659      0.00000
     19      22.9770      0.00000
     20      23.4769      0.00000
     21      23.9449      0.00000
     22      24.1544      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6741      2.00000
      2      -4.6847      2.00000
      3      -3.1714      2.00000
      4      -1.7951      2.00000
      5       1.8743      2.00000
      6       2.5209      2.00000
      7       3.1948      2.00000
      8       4.4757      2.00000
      9       5.3578      2.00000
     10       9.6114      2.00000
     11      10.3124      2.00000
     12      10.3830      2.00000
     13      11.6173      2.00000
     14      13.1624      2.00000
     15      13.5980      2.00000
     16      14.9750      2.00000
     17      16.9569      1.99992
     18      19.0055      0.00000
     19      20.9122      0.00000
     20      23.0022      0.00000
     21      24.3780      0.00000
     22      24.7157      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.3214      2.00000
      2      -4.3260      2.00000
      3      -3.6482      2.00000
      4       0.7105      2.00000
      5       1.8308      2.00000
      6       2.2412      2.00000
      7       2.9063      2.00000
      8       3.6714      2.00000
      9       4.9758      2.00000
     10       5.7141      2.00000
     11       5.8259      2.00000
     12       6.8323      2.00000
     13       8.6791      2.00000
     14      11.7213      2.00000
     15      12.4102      2.00000
     16      16.6349      2.00000
     17      18.0105      0.00000
     18      18.2799      0.00000
     19      22.1100      0.00000
     20      25.1509      0.00000
     21      25.3983      0.00000
     22      27.5620      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3100      2.00000
      2      -3.8834      2.00000
      3      -3.2090      2.00000
      4      -1.6612      2.00000
      5      -0.4576      2.00000
      6       1.2364      2.00000
      7       3.2244      2.00000
      8       4.5697      2.00000
      9       4.6362      2.00000
     10       5.2738      2.00000
     11       5.6750      2.00000
     12       5.9835      2.00000
     13      10.4072      2.00000
     14      12.9670      2.00000
     15      16.7282      2.00000
     16      18.0197      0.00000
     17      19.3472      0.00000
     18      19.6562      0.00000
     19      21.5117      0.00000
     20      25.8303      0.00000
     21      26.0184      0.00000
     22      26.4179      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.2617      2.00000
      2      -5.0049      2.00000
      3      -3.9396      2.00000
      4      -1.8887      2.00000
      5      -0.3418      2.00000
      6       1.7399      2.00000
      7       3.2087      2.00000
      8       3.6286      2.00000
      9       4.0767      2.00000
     10       5.1748      2.00000
     11       7.1698      2.00000
     12       8.1583      2.00000
     13      11.3928      2.00000
     14      13.1304      2.00000
     15      14.3031      2.00000
     16      17.4460      0.00283
     17      18.1698      0.00000
     18      21.0871      0.00000
     19      21.7818      0.00000
     20      23.4258      0.00000
     21      24.4805      0.00000
     22      26.7442      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.9756      2.00000
      2      -4.3436      2.00000
      3      -3.7309      2.00000
      4      -1.6781      2.00000
      5       2.2711      2.00000
      6       2.5510      2.00000
      7       3.0493      2.00000
      8       3.3751      2.00000
      9       6.2001      2.00000
     10       6.9501      2.00000
     11       6.9929      2.00000
     12       7.0393      2.00000
     13       8.3603      2.00000
     14      10.6315      2.00000
     15      14.1205      2.00000
     16      14.9964      2.00000
     17      17.4237      0.00757
     18      17.6026      0.00000
     19      21.0369      0.00000
     20      24.2229      0.00000
     21      25.5923      0.00000
     22      27.5336      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.0228      2.00000
      2      -6.6331      2.00000
      3      -3.3120      2.00000
      4       0.5045      2.00000
      5       1.9744      2.00000
      6       2.5055      2.00000
      7       3.1238      2.00000
      8       4.0217      2.00000
      9       4.7485      2.00000
     10       4.8468      2.00000
     11       6.6414      2.00000
     12       8.0111      2.00000
     13       8.3962      2.00000
     14      12.4401      2.00000
     15      13.2264      2.00000
     16      15.3962      2.00000
     17      17.7594      0.00000
     18      19.7243      0.00000
     19      21.2171      0.00000
     20      23.1984      0.00000
     21      24.3177      0.00000
     22      27.1800      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.9773      2.00000
      2      -5.8599      2.00000
      3      -2.1553      2.00000
      4      -1.3953      2.00000
      5      -0.9781      2.00000
      6      -0.5740      2.00000
      7       2.4815      2.00000
      8       2.6455      2.00000
      9       6.2824      2.00000
     10       6.7626      2.00000
     11       7.2993      2.00000
     12       7.9487      2.00000
     13      11.8926      2.00000
     14      12.9139      2.00000
     15      16.1335      2.00000
     16      17.2269      1.08946
     17      17.7980      0.00000
     18      18.1360      0.00000
     19      20.3587      0.00000
     20      24.3566      0.00000
     21      24.8637      0.00000
     22      25.2189      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.0816      2.00000
      2      -4.4370      2.00000
      3      -4.2948      2.00000
      4      -3.6455      2.00000
      5      -1.7866      2.00000
      6       0.8835      2.00000
      7       2.1463      2.00000
      8       5.1252      2.00000
      9       5.5903      2.00000
     10       7.3478      2.00000
     11       8.2276      2.00000
     12       8.5009      2.00000
     13      11.8760      2.00000
     14      13.7970      2.00000
     15      14.2480      2.00000
     16      16.2773      2.00000
     17      16.7388      2.00000
     18      17.4707      0.00085
     19      22.4638      0.00000
     20      22.8708      0.00000
     21      23.1675      0.00000
     22      25.3424      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.7251      2.00000
      2      -6.1323      2.00000
      3      -4.1282      2.00000
      4      -0.3338      2.00000
      5       0.2616      2.00000
      6       0.6829      2.00000
      7       5.3982      2.00000
      8       5.6971      2.00000
      9       6.1469      2.00000
     10       6.5135      2.00000
     11       7.5791      2.00000
     12       8.4177      2.00000
     13       8.7095      2.00000
     14       9.7575      2.00000
     15      12.5162      2.00000
     16      13.4416      2.00000
     17      19.2638      0.00000
     18      19.7103      0.00000
     19      20.8094      0.00000
     20      21.2589      0.00000
     21      24.7897      0.00000
     22      26.5298      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1107      2.00000
      2      -4.7988      2.00000
      3      -2.1596      2.00000
      4      -1.6883      2.00000
      5       1.7302      2.00000
      6       1.7507      2.00000
      7       3.4889      2.00000
      8       3.5736      2.00000
      9       4.0107      2.00000
     10       5.6295      2.00000
     11       5.7442      2.00000
     12       9.9312      2.00000
     13      11.3241      2.00000
     14      11.3605      2.00000
     15      13.1828      2.00000
     16      14.5645      2.00000
     17      17.2371      0.97492
     18      20.6070      0.00000
     19      20.8749      0.00000
     20      23.2590      0.00000
     21      23.6265      0.00000
     22      27.1449      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.2128      2.00000
      2      -3.7322      2.00000
      3      -2.7160      2.00000
      4      -0.5764      2.00000
      5       0.0331      2.00000
      6       0.1416      2.00000
      7       0.4654      2.00000
      8       0.6591      2.00000
      9       4.3338      2.00000
     10       6.7146      2.00000
     11       8.3543      2.00000
     12       9.9960      2.00000
     13      12.7210      2.00000
     14      13.3928      2.00000
     15      16.8214      2.00000
     16      17.2015      1.36286
     17      18.0959      0.00000
     18      18.1904      0.00000
     19      21.1715      0.00000
     20      22.2493      0.00000
     21      23.1164      0.00000
     22      25.0736      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.8613      2.00000
      2      -5.1654      2.00000
      3      -3.0019      2.00000
      4      -1.5671      2.00000
      5      -1.3787      2.00000
      6      -1.2482      2.00000
      7       3.0330      2.00000
      8       3.3899      2.00000
      9       5.1321      2.00000
     10       5.4916      2.00000
     11       9.6187      2.00000
     12       9.6546      2.00000
     13      12.9700      2.00000
     14      13.6585      2.00000
     15      14.5546      2.00000
     16      15.7055      2.00000
     17      17.0490      1.99142
     18      19.4353      0.00000
     19      20.9608      0.00000
     20      22.8526      0.00000
     21      23.4057      0.00000
     22      24.8000      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6694      2.00000
      2      -4.5503      2.00000
      3      -3.3102      2.00000
      4      -2.2260      2.00000
      5      -0.1598      2.00000
      6       1.9042      2.00000
      7       2.9018      2.00000
      8       6.1318      2.00000
      9       6.9308      2.00000
     10       7.3017      2.00000
     11       7.6569      2.00000
     12       8.0247      2.00000
     13       9.4447      2.00000
     14      11.1610      2.00000
     15      11.6733      2.00000
     16      12.3179      2.00000
     17      17.1908      1.46648
     18      21.9419      0.00000
     19      22.7960      0.00000
     20      23.2059      0.00000
     21      24.5906      0.00000
     22      24.7558      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6822      2.00000
      2      -3.1080      2.00000
      3      -1.7355      2.00000
      4      -1.3481      2.00000
      5      -0.4612      2.00000
      6       1.2219      2.00000
      7       3.4996      2.00000
      8       3.9739      2.00000
      9       5.1858      2.00000
     10       5.3370      2.00000
     11       6.4796      2.00000
     12       7.7173      2.00000
     13      10.3740      2.00000
     14      11.9914      2.00000
     15      12.0400      2.00000
     16      15.2641      2.00000
     17      17.3044      0.32518
     18      20.3322      0.00000
     19      21.8843      0.00000
     20      24.6449      0.00000
     21      25.6360      0.00000
     22      27.3547      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.7170      2.00000
      2      -3.4025      2.00000
      3      -1.8794      2.00000
      4      -1.2200      2.00000
      5      -0.6062      2.00000
      6       1.3195      2.00000
      7       2.0457      2.00000
      8       2.3768      2.00000
      9       2.6059      2.00000
     10       4.1893      2.00000
     11       7.7641      2.00000
     12       8.9422      2.00000
     13      10.5740      2.00000
     14      13.5465      2.00000
     15      16.7589      2.00000
     16      18.4717      0.00000
     17      18.6015      0.00000
     18      21.7456      0.00000
     19      22.6158      0.00000
     20      23.2514      0.00000
     21      23.6435      0.00000
     22      26.2476      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.5223      2.00000
      2      -5.4856      2.00000
      3      -3.1197      2.00000
      4      -0.0980      2.00000
      5       0.6283      2.00000
      6       1.0071      2.00000
      7       1.6020      2.00000
      8       2.3659      2.00000
      9       2.6046      2.00000
     10       5.3334      2.00000
     11       7.4960      2.00000
     12       9.7728      2.00000
     13      11.8754      2.00000
     14      13.2568      2.00000
     15      14.1442      2.00000
     16      17.3079      0.30170
     17      20.0116      0.00000
     18      20.0289      0.00000
     19      23.4980      0.00000
     20      24.1657      0.00000
     21      24.1871      0.00000
     22      24.2381      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2899      2.00000
      2      -3.7253      2.00000
      3      -2.5113      2.00000
      4      -1.5012      2.00000
      5      -0.5960      2.00000
      6       0.7204      2.00000
      7       4.4056      2.00000
      8       4.9598      2.00000
      9       6.2868      2.00000
     10       6.7336      2.00000
     11       7.5311      2.00000
     12       7.5892      2.00000
     13       8.5222      2.00000
     14       9.3395      2.00000
     15      13.8122      2.00000
     16      14.9410      2.00000
     17      16.8075      2.00000
     18      19.3164      0.00000
     19      21.8354      0.00000
     20      24.0291      0.00000
     21      27.7513      0.00000
     22      28.6252      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
  9.155  12.150  -0.000   0.000  -0.002  -0.001  -0.000   0.006
 12.150  16.123  -0.000   0.000  -0.002  -0.002  -0.000   0.008
 -0.000  -0.000  -3.389  -0.001  -0.002   6.622   0.003   0.004
  0.000   0.000  -0.001  -3.386   0.003   0.003   6.616  -0.005
 -0.002  -0.002  -0.002   0.003  -3.392   0.004  -0.005   6.629
 -0.001  -0.002   6.622   0.003   0.004 -15.015  -0.007  -0.007
 -0.000  -0.000   0.003   6.616  -0.005  -0.007 -15.005   0.008
  0.006   0.008   0.004  -0.005   6.629  -0.007   0.008 -15.031
 total augmentation occupancy for first ion, spin component:           1
 10.076  -4.960   0.312   0.017  -0.126   0.050   0.005  -0.030
 -4.960   2.624  -0.180  -0.009   0.095  -0.027  -0.004   0.019
  0.312  -0.180   1.890  -0.068   0.014   0.171  -0.003   0.006
  0.017  -0.009  -0.068   1.752  -0.087  -0.003   0.135  -0.018
 -0.126   0.095   0.014  -0.087   1.783   0.007  -0.018   0.182
  0.050  -0.027   0.171  -0.003   0.007   0.019   0.001   0.001
  0.005  -0.004  -0.003   0.135  -0.018   0.001   0.016  -0.002
 -0.030   0.019   0.006  -0.018   0.182   0.001  -0.002   0.021


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


    CHARGE:  cpu time    0.0328: real time    0.0328
    FORLOC:  cpu time    0.0015: real time    0.0015
    FORNL :  cpu time    0.0842: real time    0.0842
    STRESS:  cpu time    0.1941: real time    0.1941
    FORCOR:  cpu time    0.0145: real time    0.0145
    FORHAR:  cpu time    0.0033: real time    0.0033
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   162.51357   162.51357   162.51357
  Ewald    -488.55062  -510.70591  -589.76233    51.93196    24.35092   -93.74406
  Hartree    23.53013    23.93773    19.14004    11.90050     6.74075   -16.59994
  E(xc)    -129.43044  -129.74943  -130.04971     0.14886     0.21437    -0.31019
  Local     -44.07314   -26.39613    47.78017   -56.07340   -26.16663    97.48605
  n-local   -27.83569   -36.21982   -40.49531     0.67881     0.60466    -0.28355
  augment    -3.87055    -3.82161    -3.69827    -0.07100    -0.02046     0.10382
  Kinetic   513.72980   578.42343   635.49589   -10.71928    -2.35778    16.22104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.01307    57.98183   100.92405    -2.20356     3.36583     2.87316
  in kB     297.80095  2871.58669  4998.32763  -109.13246   166.69488   142.29508
  external pressure =     2722.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       32.35
      direct lattice vectors                 reciprocal lattice vectors
    -0.847391729  2.941810492  1.191074460    -0.051082998  0.267517651  0.142498613
     3.665807395  1.171194211 -0.884602931     0.220588766  0.098386910 -0.086065609
    -1.198392875  0.874662924 -2.071636109    -0.123562783  0.111795740 -0.364030946

  length of vectors
     3.284962721  3.948716510  2.548108491     0.307377652  0.256411148  0.400355565


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.119E+02 0.213E+02 0.493E+00   0.139E+02 -.219E+02 -.616E+00   -.198E+01 0.561E+00 0.989E-01   -.119E-03 0.795E-04 0.155E-03
   0.119E+02 -.213E+02 -.493E+00   -.139E+02 0.219E+02 0.616E+00   0.198E+01 -.561E+00 -.989E-01   0.119E-03 -.795E-04 -.155E-03
   -.119E+02 0.213E+02 0.493E+00   0.139E+02 -.219E+02 -.616E+00   -.198E+01 0.561E+00 0.989E-01   -.119E-03 0.795E-04 0.155E-03
   0.119E+02 -.213E+02 -.493E+00   -.139E+02 0.219E+02 0.616E+00   0.198E+01 -.561E+00 -.989E-01   0.119E-03 -.795E-04 -.155E-03
   -.119E+02 0.213E+02 0.493E+00   0.139E+02 -.219E+02 -.616E+00   -.198E+01 0.561E+00 0.989E-01   -.119E-03 0.795E-04 0.155E-03
   0.119E+02 -.213E+02 -.493E+00   -.139E+02 0.219E+02 0.616E+00   0.198E+01 -.561E+00 -.989E-01   0.119E-03 -.795E-04 -.155E-03
   -.119E+02 0.213E+02 0.493E+00   0.139E+02 -.219E+02 -.616E+00   -.198E+01 0.561E+00 0.989E-01   -.119E-03 0.795E-04 0.155E-03
   0.119E+02 -.213E+02 -.493E+00   -.139E+02 0.219E+02 0.616E+00   0.198E+01 -.561E+00 -.989E-01   0.119E-03 -.795E-04 -.155E-03
 -----------------------------------------------------------------------------------------------
   -.278E-11 0.984E-12 -.424E-11   -.338E-13 0.284E-13 0.455E-14   -.222E-15 -.111E-15 -.139E-16   -.732E-15 -.283E-14 0.264E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.34873      1.05326     -1.25602         0.011229     -0.006073     -0.023696
     -0.03965      2.31523     -1.69820        -0.011229      0.006073      0.023696
      2.08337      1.20153     -0.66250         0.011229     -0.006073     -0.023696
      2.39245      2.46350     -1.10468        -0.011229      0.006073      0.023696
     -0.17323      2.08684      0.37534         0.011229     -0.006073     -0.023696
      0.13585      3.34881     -0.06684        -0.011229      0.006073      0.023696
      1.06048      3.10977     -1.10278         0.011229     -0.006073     -0.023696
      1.36956      4.37174     -1.54496        -0.011229      0.006073      0.023696
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.16828072 eV

  energy  without entropy=      -49.15771489  energy(sigma->0) =      -49.16299781
 
 d Force = 0.2355298E-03[-0.311E-03, 0.782E-03]  d Energy = 0.2595300E-03-0.240E-04
 d Force =-0.2724186E+00[-0.278E+00,-0.267E+00]  d Ewald  =-0.2724193E+00 0.656E-06


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


    POTLOK:  cpu time    0.0150: real time    0.0150


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000260  1 .order   -0.000236   -0.000782    0.000311
  (g-gl).g =-0.245E-02      g.g   = 0.100E-02  gl.gl    = 0.158E+00
 g(Force)  = 0.100E-02   g(Stress)= 0.000E+00 ortho     = 0.602E-04
 gamma     =  -0.01546
 trial     =   0.78153
 opt step  =   0.57885  (harmonic =   0.55908) maximal distance =0.00131873
 next E    =   -49.168321   (d E  =  -0.00030)


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


    WAVPRE:  cpu time    0.0035: real time    0.0035
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0161: real time    0.0161
     LOOP+:  cpu time    2.7830: real time    2.7834


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


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3516: real time    0.3517
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0298: real time    0.0298
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3983: real time    0.3984

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5479145E-04  (-0.5880554E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8885053 magnetization 

 Broyden mixing:
  rms(total) = 0.28214E-02    rms(broyden)= 0.28208E-02
  rms(prec ) = 0.58478E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.08793414
  -Hartree energ DENC   =       -66.57927212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39196863
  PAW double counting   =      4423.41608958    -4429.36300739
  entropy T*S    EENTRO =        -0.01083746
  eigenvalues    EBANDS =       151.34878514
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16833545 eV

  energy without entropy =      -49.15749800  energy(sigma->0) =      -49.16291672


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




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0138: real time    0.0138
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3644: real time    0.3644
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0311: real time    0.0311
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4122: real time    0.4122

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.9431629E-05  (-0.9693839E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8885425 magnetization 

 Broyden mixing:
  rms(total) = 0.15589E-02    rms(broyden)= 0.15588E-02
  rms(prec ) = 0.31379E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9722
  1.9722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.08793414
  -Hartree energ DENC   =       -66.56449748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39080829
  PAW double counting   =      4422.97124478    -4428.91763488
  entropy T*S    EENTRO =        -0.01084072
  eigenvalues    EBANDS =       151.33465582
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16832602 eV

  energy without entropy =      -49.15748530  energy(sigma->0) =      -49.16290566


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




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0138: real time    0.0138
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3662: real time    0.3662
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0310: real time    0.0310
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4140: real time    0.4140

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) : 0.6194236E-05  (-0.1564105E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8885901 magnetization 

 Broyden mixing:
  rms(total) = 0.21906E-03    rms(broyden)= 0.21902E-03
  rms(prec ) = 0.39120E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5302
  1.1328  1.9275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.08793414
  -Hartree energ DENC   =       -66.55073218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.38975525
  PAW double counting   =      4422.02451806    -4427.97040781
  entropy T*S    EENTRO =        -0.01084368
  eigenvalues    EBANDS =       151.32145236
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16831983 eV

  energy without entropy =      -49.15747615  energy(sigma->0) =      -49.16289799


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0137: real time    0.0137
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2858: real time    0.2868
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3020: real time    0.3031

 eigenvalue-minimisations  :  1036
 total energy-change (2. order) :-0.5105881E-07  (-0.1544787E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8885901 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.08793414
  -Hartree energ DENC   =       -66.55267655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.38991015
  PAW double counting   =      4421.94063729    -4427.88660548
  entropy T*S    EENTRO =        -0.01084321
  eigenvalues    EBANDS =       151.32331974
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16831988 eV

  energy without entropy =      -49.15747667  energy(sigma->0) =      -49.16289828


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -40.4513       2 -40.4513       3 -40.4513       4 -40.4513       5 -40.4513
       6 -40.4513       7 -40.4513       8 -40.4513
 
 
 
 E-fermi :  17.2392     XC(G=0): -15.2467     alpha+bet :-24.7844

 Fermi energy:        17.2391708815

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6833      2.00000
      2      -5.6109      2.00000
      3      -2.1554      2.00000
      4      -0.8911      2.00000
      5       2.0659      2.00000
      6       2.0972      2.00000
      7       2.9299      2.00000
      8       4.3423      2.00000
      9       7.4838      2.00000
     10       7.6423      2.00000
     11       9.2620      2.00000
     12       9.2804      2.00000
     13       9.9064      2.00000
     14      12.9983      2.00000
     15      15.0229      2.00000
     16      15.9847      2.00000
     17      18.8827      0.00000
     18      18.9315      0.00000
     19      20.4779      0.00000
     20      20.6002      0.00000
     21      24.9659      0.00000
     22      26.0175      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4040      2.00000
      2      -6.2630      2.00000
      3      -4.6072      2.00000
      4      -0.9676      2.00000
      5       0.3880      2.00000
      6       2.2117      2.00000
      7       4.9965      2.00000
      8       5.2134      2.00000
      9       7.3011      2.00000
     10       8.1918      2.00000
     11       9.1541      2.00000
     12      10.6503      2.00000
     13      10.9534      2.00000
     14      11.5494      2.00000
     15      15.6522      2.00000
     16      15.8471      2.00000
     17      18.1141      0.00000
     18      19.9278      0.00000
     19      20.4910      0.00000
     20      23.3048      0.00000
     21      23.4176      0.00000
     22      25.0137      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1029      2.00000
      2      -6.7753      2.00000
      3      -3.7352      2.00000
      4      -2.4533      2.00000
      5       0.1604      2.00000
      6       2.5509      2.00000
      7       3.5765      2.00000
      8       7.0277      2.00000
      9       8.5404      2.00000
     10       8.9574      2.00000
     11       9.9682      2.00000
     12      10.5057      2.00000
     13      11.2632      2.00000
     14      12.4392      2.00000
     15      13.1579      2.00000
     16      14.0237      2.00000
     17      19.7767      0.00000
     18      19.9839      0.00000
     19      21.4167      0.00000
     20      23.0169      0.00000
     21      23.2387      0.00000
     22      23.5498      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5837      2.00000
      2      -5.3217      2.00000
      3      -2.8957      2.00000
      4      -0.9676      2.00000
      5       0.2537      2.00000
      6       3.1131      2.00000
      7       3.4515      2.00000
      8       4.5650      2.00000
      9       7.1295      2.00000
     10       9.3496      2.00000
     11      10.0398      2.00000
     12      10.0428      2.00000
     13      10.1773      2.00000
     14      12.7182      2.00000
     15      14.1697      2.00000
     16      15.4290      2.00000
     17      17.8990      0.00000
     18      19.2029      0.00000
     19      20.1746      0.00000
     20      21.2694      0.00000
     21      23.1562      0.00000
     22      24.6140      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5999      2.00000
      2      -8.2574      2.00000
      3      -1.3932      2.00000
      4       0.3608      2.00000
      5       2.2131      2.00000
      6       3.0609      2.00000
      7       3.4340      2.00000
      8       4.7047      2.00000
      9       6.1601      2.00000
     10       7.3457      2.00000
     11       7.7897      2.00000
     12       8.8050      2.00000
     13      10.4756      2.00000
     14      11.7279      2.00000
     15      16.7338      2.00000
     16      17.3013      0.37995
     17      18.3397      0.00000
     18      20.3016      0.00000
     19      20.4620      0.00000
     20      22.3737      0.00000
     21      22.7071      0.00000
     22      24.3683      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2878      2.00000
      2      -7.1494      2.00000
      3      -5.3646      2.00000
      4      -3.5561      2.00000
      5       4.1921      2.00000
      6       5.0758      2.00000
      7       5.5337      2.00000
      8       5.6264      2.00000
      9       6.1321      2.00000
     10       7.4484      2.00000
     11       8.7237      2.00000
     12       9.7538      2.00000
     13      10.0708      2.00000
     14      11.0645      2.00000
     15      15.1827      2.00000
     16      16.5903      2.00000
     17      17.8688      0.00000
     18      18.6330      0.00000
     19      18.9449      0.00000
     20      23.3208      0.00000
     21      24.0029      0.00000
     22      25.2465      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.1229      2.00000
      2      -6.4365      2.00000
      3      -5.6446      2.00000
      4      -4.7686      2.00000
      5       3.2938      2.00000
      6       4.2960      2.00000
      7       6.2062      2.00000
      8       6.3193      2.00000
      9       7.6541      2.00000
     10       7.8592      2.00000
     11       8.6614      2.00000
     12      10.7446      2.00000
     13      11.7630      2.00000
     14      12.1282      2.00000
     15      12.7158      2.00000
     16      13.2609      2.00000
     17      18.3120      0.00000
     18      19.5187      0.00000
     19      19.7934      0.00000
     20      21.8202      0.00000
     21      22.7184      0.00000
     22      25.3781      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5453      2.00000
      2      -8.0212      2.00000
      3      -1.7942      2.00000
      4      -1.3895      2.00000
      5       3.1023      2.00000
      6       3.3621      2.00000
      7       3.5762      2.00000
      8       4.9414      2.00000
      9       6.5670      2.00000
     10       6.7248      2.00000
     11       8.7809      2.00000
     12      10.5563      2.00000
     13      11.1389      2.00000
     14      12.7792      2.00000
     15      13.1784      2.00000
     16      16.5449      2.00000
     17      18.1097      0.00000
     18      19.5747      0.00000
     19      21.7161      0.00000
     20      21.7904      0.00000
     21      22.1802      0.00000
     22      24.5449      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0044      2.00000
      2      -7.5774      2.00000
      3      -1.2243      2.00000
      4       0.0989      2.00000
      5       1.8503      2.00000
      6       1.9340      2.00000
      7       4.2580      2.00000
      8       5.0487      2.00000
      9       5.1527      2.00000
     10       7.2645      2.00000
     11       9.1711      2.00000
     12       9.5568      2.00000
     13       9.6777      2.00000
     14      11.9686      2.00000
     15      16.8802      2.00000
     16      17.4316      0.00649
     17      18.2106      0.00000
     18      19.3272      0.00000
     19      20.8315      0.00000
     20      23.5655      0.00000
     21      24.2447      0.00000
     22      24.7648      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8239      2.00000
      2      -6.2454      2.00000
      3      -5.3469      2.00000
      4      -3.5885      2.00000
      5       2.4551      2.00000
      6       5.3314      2.00000
      7       5.6323      2.00000
      8       5.6701      2.00000
      9       7.5210      2.00000
     10       7.6246      2.00000
     11       7.7597      2.00000
     12       9.1896      2.00000
     13       9.8442      2.00000
     14      12.0267      2.00000
     15      15.1861      2.00000
     16      16.9921      1.99952
     17      17.7733      0.00000
     18      19.6378      0.00000
     19      20.8081      0.00000
     20      22.8644      0.00000
     21      24.2737      0.00000
     22      25.4104      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2537      2.00000
      2      -6.3164      2.00000
      3      -6.2192      2.00000
      4      -3.6284      2.00000
      5       3.3734      2.00000
      6       3.7629      2.00000
      7       4.0913      2.00000
      8       6.4060      2.00000
      9       8.0738      2.00000
     10       8.6750      2.00000
     11       9.7876      2.00000
     12      10.7497      2.00000
     13      11.1017      2.00000
     14      11.5936      2.00000
     15      13.0703      2.00000
     16      13.3090      2.00000
     17      17.5917      0.00000
     18      21.3008      0.00000
     19      21.4799      0.00000
     20      21.6277      0.00000
     21      24.3544      0.00000
     22      24.9628      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8159      2.00000
      2      -7.5684      2.00000
      3      -2.6309      2.00000
      4       0.0603      2.00000
      5       2.3745      2.00000
      6       3.5136      2.00000
      7       3.6559      2.00000
      8       4.3168      2.00000
      9       4.8366      2.00000
     10       7.6620      2.00000
     11       9.3982      2.00000
     12      11.2849      2.00000
     13      11.8430      2.00000
     14      12.2105      2.00000
     15      14.4988      2.00000
     16      14.6209      2.00000
     17      16.2146      2.00000
     18      21.9775      0.00000
     19      22.4042      0.00000
     20      23.5623      0.00000
     21      24.2361      0.00000
     22      24.3497      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8175      2.00000
      2      -4.6476      2.00000
      3      -2.1468      2.00000
      4      -2.0992      2.00000
      5       1.7115      2.00000
      6       1.9644      2.00000
      7       3.6034      2.00000
      8       4.5747      2.00000
      9       6.1643      2.00000
     10       8.1508      2.00000
     11       9.1058      2.00000
     12       9.2197      2.00000
     13      11.8737      2.00000
     14      12.3796      2.00000
     15      15.1626      2.00000
     16      16.0350      2.00000
     17      17.3268      0.21519
     18      19.9666      0.00000
     19      21.1843      0.00000
     20      21.7687      0.00000
     21      25.4879      0.00000
     22      25.8252      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.5817      2.00000
      2      -6.2577      2.00000
      3      -3.3170      2.00000
      4      -1.3129      2.00000
      5      -1.0034      2.00000
      6       2.1864      2.00000
      7       5.8500      2.00000
      8       6.0437      2.00000
      9       6.5216      2.00000
     10       7.1324      2.00000
     11       8.5745      2.00000
     12      10.1489      2.00000
     13      11.5654      2.00000
     14      12.8396      2.00000
     15      15.3305      2.00000
     16      16.5819      2.00000
     17      19.5941      0.00000
     18      20.6456      0.00000
     19      21.1365      0.00000
     20      21.8793      0.00000
     21      23.9655      0.00000
     22      23.9874      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1467      2.00000
      2      -6.9975      2.00000
      3      -3.4280      2.00000
      4      -0.8079      2.00000
      5      -0.2500      2.00000
      6       0.4023      2.00000
      7       4.5330      2.00000
      8       5.5371      2.00000
      9       9.1378      2.00000
     10       9.2545      2.00000
     11       9.8091      2.00000
     12      10.8903      2.00000
     13      11.7566      2.00000
     14      12.3953      2.00000
     15      12.4183      2.00000
     16      14.4686      2.00000
     17      18.9618      0.00000
     18      21.2623      0.00000
     19      22.9842      0.00000
     20      23.4807      0.00000
     21      23.9438      0.00000
     22      24.1510      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6737      2.00000
      2      -4.6835      2.00000
      3      -3.1703      2.00000
      4      -1.7940      2.00000
      5       1.8820      2.00000
      6       2.5203      2.00000
      7       3.1946      2.00000
      8       4.4705      2.00000
      9       5.3567      2.00000
     10       9.6144      2.00000
     11      10.3076      2.00000
     12      10.3839      2.00000
     13      11.6224      2.00000
     14      13.1666      2.00000
     15      13.5921      2.00000
     16      14.9698      2.00000
     17      16.9626      1.99991
     18      19.0044      0.00000
     19      20.9275      0.00000
     20      22.9942      0.00000
     21      24.3699      0.00000
     22      24.7107      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.3208      2.00000
      2      -4.3247      2.00000
      3      -3.6469      2.00000
      4       0.7130      2.00000
      5       1.8300      2.00000
      6       2.2458      2.00000
      7       2.9049      2.00000
      8       3.6709      2.00000
      9       4.9774      2.00000
     10       5.7093      2.00000
     11       5.8254      2.00000
     12       6.8333      2.00000
     13       8.6739      2.00000
     14      11.7249      2.00000
     15      12.4126      2.00000
     16      16.6315      2.00000
     17      18.0196      0.00000
     18      18.2900      0.00000
     19      22.1008      0.00000
     20      25.1410      0.00000
     21      25.3984      0.00000
     22      27.5750      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3094      2.00000
      2      -3.8810      2.00000
      3      -3.2077      2.00000
      4      -1.6598      2.00000
      5      -0.4624      2.00000
      6       1.2383      2.00000
      7       3.2256      2.00000
      8       4.5740      2.00000
      9       4.6350      2.00000
     10       5.2769      2.00000
     11       5.6787      2.00000
     12       5.9805      2.00000
     13      10.3999      2.00000
     14      12.9579      2.00000
     15      16.7343      2.00000
     16      18.0314      0.00000
     17      19.3544      0.00000
     18      19.6585      0.00000
     19      21.5050      0.00000
     20      25.8178      0.00000
     21      26.0238      0.00000
     22      26.4207      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.2607      2.00000
      2      -5.0040      2.00000
      3      -3.9373      2.00000
      4      -1.8874      2.00000
      5      -0.3464      2.00000
      6       1.7423      2.00000
      7       3.2060      2.00000
      8       3.6314      2.00000
      9       4.0759      2.00000
     10       5.1756      2.00000
     11       7.1707      2.00000
     12       8.1673      2.00000
     13      11.3855      2.00000
     14      13.1369      2.00000
     15      14.2923      2.00000
     16      17.4544      0.00234
     17      18.1645      0.00000
     18      21.0933      0.00000
     19      21.7824      0.00000
     20      23.4315      0.00000
     21      24.4855      0.00000
     22      26.7467      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.9749      2.00000
      2      -4.3422      2.00000
      3      -3.7297      2.00000
      4      -1.6756      2.00000
      5       2.2731      2.00000
      6       2.5477      2.00000
      7       3.0418      2.00000
      8       3.3786      2.00000
      9       6.2023      2.00000
     10       6.9513      2.00000
     11       6.9967      2.00000
     12       7.0352      2.00000
     13       8.3633      2.00000
     14      10.6319      2.00000
     15      14.1277      2.00000
     16      14.9953      2.00000
     17      17.4215      0.00993
     18      17.6013      0.00000
     19      21.0392      0.00000
     20      24.2280      0.00000
     21      25.5936      0.00000
     22      27.5243      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.0221      2.00000
      2      -6.6325      2.00000
      3      -3.3107      2.00000
      4       0.5086      2.00000
      5       1.9738      2.00000
      6       2.5024      2.00000
      7       3.1254      2.00000
      8       4.0257      2.00000
      9       4.7535      2.00000
     10       4.8435      2.00000
     11       6.6427      2.00000
     12       7.9999      2.00000
     13       8.3899      2.00000
     14      12.4441      2.00000
     15      13.2349      2.00000
     16      15.4050      2.00000
     17      17.7669      0.00000
     18      19.7149      0.00000
     19      21.2126      0.00000
     20      23.2021      0.00000
     21      24.3101      0.00000
     22      27.1834      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.9766      2.00000
      2      -5.8589      2.00000
      3      -2.1533      2.00000
      4      -1.3948      2.00000
      5      -0.9758      2.00000
      6      -0.5773      2.00000
      7       2.4829      2.00000
      8       2.6489      2.00000
      9       6.2722      2.00000
     10       6.7701      2.00000
     11       7.3000      2.00000
     12       7.9500      2.00000
     13      11.8838      2.00000
     14      12.9128      2.00000
     15      16.1444      2.00000
     16      17.2321      1.07964
     17      17.7910      0.00000
     18      18.1476      0.00000
     19      20.3509      0.00000
     20      24.3588      0.00000
     21      24.8694      0.00000
     22      25.2268      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.0803      2.00000
      2      -4.4341      2.00000
      3      -4.2938      2.00000
      4      -3.6445      2.00000
      5      -1.7915      2.00000
      6       0.8855      2.00000
      7       2.1480      2.00000
      8       5.1271      2.00000
      9       5.5822      2.00000
     10       7.3518      2.00000
     11       8.2366      2.00000
     12       8.5009      2.00000
     13      11.8695      2.00000
     14      13.8062      2.00000
     15      14.2378      2.00000
     16      16.2835      2.00000
     17      16.7314      2.00000
     18      17.4778      0.00074
     19      22.4701      0.00000
     20      22.8697      0.00000
     21      23.1681      0.00000
     22      25.3451      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.7242      2.00000
      2      -6.1315      2.00000
      3      -4.1265      2.00000
      4      -0.3301      2.00000
      5       0.2616      2.00000
      6       0.6791      2.00000
      7       5.3923      2.00000
      8       5.6964      2.00000
      9       6.1510      2.00000
     10       6.5150      2.00000
     11       7.5798      2.00000
     12       8.4184      2.00000
     13       8.7130      2.00000
     14       9.7588      2.00000
     15      12.5105      2.00000
     16      13.4479      2.00000
     17      19.2668      0.00000
     18      19.7168      0.00000
     19      20.8116      0.00000
     20      21.2550      0.00000
     21      24.7809      0.00000
     22      26.5260      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1102      2.00000
      2      -4.7978      2.00000
      3      -2.1579      2.00000
      4      -1.6862      2.00000
      5       1.7318      2.00000
      6       1.7546      2.00000
      7       3.4905      2.00000
      8       3.5704      2.00000
      9       4.0063      2.00000
     10       5.6214      2.00000
     11       5.7480      2.00000
     12       9.9316      2.00000
     13      11.3173      2.00000
     14      11.3670      2.00000
     15      13.1889      2.00000
     16      14.5708      2.00000
     17      17.2361      1.03463
     18      20.6075      0.00000
     19      20.8811      0.00000
     20      23.2638      0.00000
     21      23.6145      0.00000
     22      27.1406      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.2122      2.00000
      2      -3.7313      2.00000
      3      -2.7151      2.00000
      4      -0.5721      2.00000
      5       0.0351      2.00000
      6       0.1447      2.00000
      7       0.4625      2.00000
      8       0.6580      2.00000
      9       4.3258      2.00000
     10       6.7214      2.00000
     11       8.3521      2.00000
     12       9.9957      2.00000
     13      12.7263      2.00000
     14      13.3836      2.00000
     15      16.8159      2.00000
     16      17.2128      1.29081
     17      18.1022      0.00000
     18      18.1978      0.00000
     19      21.1559      0.00000
     20      22.2582      0.00000
     21      23.1175      0.00000
     22      25.0868      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.8604      2.00000
      2      -5.1638      2.00000
      3      -3.0000      2.00000
      4      -1.5639      2.00000
      5      -1.3789      2.00000
      6      -1.2520      2.00000
      7       3.0341      2.00000
      8       3.3918      2.00000
      9       5.1247      2.00000
     10       5.4972      2.00000
     11       9.6201      2.00000
     12       9.6537      2.00000
     13      12.9621      2.00000
     14      13.6581      2.00000
     15      14.5612      2.00000
     16      15.7150      2.00000
     17      17.0573      1.98987
     18      19.4310      0.00000
     19      20.9485      0.00000
     20      22.8605      0.00000
     21      23.4176      0.00000
     22      24.7978      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6688      2.00000
      2      -4.5489      2.00000
      3      -3.3074      2.00000
      4      -2.2243      2.00000
      5      -0.1648      2.00000
      6       1.9063      2.00000
      7       2.9047      2.00000
      8       6.1266      2.00000
      9       6.9313      2.00000
     10       7.2983      2.00000
     11       7.6586      2.00000
     12       8.0271      2.00000
     13       9.4393      2.00000
     14      11.1666      2.00000
     15      11.6754      2.00000
     16      12.3236      2.00000
     17      17.1990      1.43034
     18      21.9343      0.00000
     19      22.7920      0.00000
     20      23.2108      0.00000
     21      24.5836      0.00000
     22      24.7579      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6818      2.00000
      2      -3.1065      2.00000
      3      -1.7316      2.00000
      4      -1.3486      2.00000
      5      -0.4587      2.00000
      6       1.2242      2.00000
      7       3.4946      2.00000
      8       3.9684      2.00000
      9       5.1872      2.00000
     10       5.3335      2.00000
     11       6.4835      2.00000
     12       7.7210      2.00000
     13      10.3747      2.00000
     14      11.9958      2.00000
     15      12.0343      2.00000
     16      15.2635      2.00000
     17      17.3120      0.30295
     18      20.3383      0.00000
     19      21.8848      0.00000
     20      24.6438      0.00000
     21      25.6430      0.00000
     22      27.3489      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.7165      2.00000
      2      -3.4015      2.00000
      3      -1.8753      2.00000
      4      -1.2179      2.00000
      5      -0.6061      2.00000
      6       1.3134      2.00000
      7       2.0485      2.00000
      8       2.3735      2.00000
      9       2.6067      2.00000
     10       4.1942      2.00000
     11       7.7650      2.00000
     12       8.9425      2.00000
     13      10.5718      2.00000
     14      13.5363      2.00000
     15      16.7670      2.00000
     16      18.4801      0.00000
     17      18.6028      0.00000
     18      21.7529      0.00000
     19      22.6221      0.00000
     20      23.2432      0.00000
     21      23.6430      0.00000
     22      26.2464      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.5215      2.00000
      2      -5.4846      2.00000
      3      -3.1178      2.00000
      4      -0.0944      2.00000
      5       0.6247      2.00000
      6       1.0070      2.00000
      7       1.6039      2.00000
      8       2.3600      2.00000
      9       2.6076      2.00000
     10       5.3359      2.00000
     11       7.4966      2.00000
     12       9.7768      2.00000
     13      11.8684      2.00000
     14      13.2624      2.00000
     15      14.1380      2.00000
     16      17.3192      0.25768
     17      20.0073      0.00000
     18      20.0328      0.00000
     19      23.4974      0.00000
     20      24.1780      0.00000
     21      24.1782      0.00000
     22      24.2454      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2892      2.00000
      2      -3.7239      2.00000
      3      -2.5083      2.00000
      4      -1.4988      2.00000
      5      -0.5950      2.00000
      6       0.7148      2.00000
      7       4.4098      2.00000
      8       4.9532      2.00000
      9       6.2869      2.00000
     10       6.7365      2.00000
     11       7.5366      2.00000
     12       7.5841      2.00000
     13       8.5204      2.00000
     14       9.3410      2.00000
     15      13.8191      2.00000
     16      14.9470      2.00000
     17      16.8067      2.00000
     18      19.3134      0.00000
     19      21.8341      0.00000
     20      24.0334      0.00000
     21      27.7523      0.00000
     22      28.6203      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
  9.155  12.150  -0.000   0.000  -0.002  -0.001  -0.000   0.006
 12.150  16.123  -0.000   0.000  -0.002  -0.002  -0.000   0.008
 -0.000  -0.000  -3.389  -0.001  -0.002   6.622   0.003   0.004
  0.000   0.000  -0.001  -3.386   0.003   0.003   6.616  -0.005
 -0.002  -0.002  -0.002   0.003  -3.392   0.004  -0.005   6.629
 -0.001  -0.002   6.622   0.003   0.004 -15.015  -0.007  -0.007
 -0.000  -0.000   0.003   6.616  -0.005  -0.007 -15.005   0.008
  0.006   0.008   0.004  -0.005   6.629  -0.007   0.008 -15.031
 total augmentation occupancy for first ion, spin component:           1
 10.074  -4.959   0.312   0.016  -0.123   0.050   0.005  -0.029
 -4.959   2.624  -0.180  -0.009   0.093  -0.027  -0.004   0.019
  0.312  -0.180   1.890  -0.068   0.014   0.171  -0.003   0.006
  0.016  -0.009  -0.068   1.750  -0.086  -0.003   0.135  -0.017
 -0.123   0.093   0.014  -0.086   1.784   0.006  -0.018   0.182
  0.050  -0.027   0.171  -0.003   0.006   0.019   0.001   0.001
  0.005  -0.004  -0.003   0.135  -0.018   0.001   0.016  -0.002
 -0.029   0.019   0.006  -0.017   0.182   0.001  -0.002   0.021


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


    CHARGE:  cpu time    0.0337: real time    0.0337
    FORLOC:  cpu time    0.0015: real time    0.0015
    FORNL :  cpu time    0.0859: real time    0.0859
    STRESS:  cpu time    0.2264: real time    0.2264
    FORCOR:  cpu time    0.0181: real time    0.0181
    FORHAR:  cpu time    0.0043: real time    0.0043
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   162.51357   162.51357   162.51357
  Ewald    -488.34013  -510.50401  -590.24647    51.43838    24.12789   -93.38901
  Hartree    23.54593    23.94156    19.06575    11.81271     6.70706   -16.54628
  E(xc)    -129.42564  -129.74474  -130.04483     0.14769     0.21435    -0.30940
  Local     -44.28160   -26.55328    48.23442   -55.55803   -25.92853    97.12745
  n-local   -27.81015   -36.20615   -40.45842     0.66889     0.61732    -0.28395
  augment    -3.86865    -3.82018    -3.69554    -0.07039    -0.02034     0.10328
  Kinetic   513.69703   578.38953   635.42743   -10.60572    -2.41952    16.17221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.03037    58.01629   100.79591    -2.16647     3.29822     2.87429
  in kB     298.65791  2873.29349  4991.98115  -107.29582   163.34668   142.35117
  external pressure =     2721.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       32.35
      direct lattice vectors                 reciprocal lattice vectors
    -0.847391729  2.941810492  1.191074460    -0.051082998  0.267517651  0.142498613
     3.665807395  1.171194211 -0.884602931     0.220588766  0.098386910 -0.086065609
    -1.198392875  0.874662924 -2.071636109    -0.123562783  0.111795740 -0.364030946

  length of vectors
     3.284962721  3.948716510  2.548108491     0.307377652  0.256411148  0.400355565


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.117E+02 0.213E+02 0.439E+00   0.137E+02 -.219E+02 -.549E+00   -.197E+01 0.565E+00 0.995E-01   0.131E-03 0.416E-04 0.782E-04
   0.117E+02 -.213E+02 -.439E+00   -.137E+02 0.219E+02 0.549E+00   0.197E+01 -.565E+00 -.995E-01   -.131E-03 -.416E-04 -.782E-04
   -.117E+02 0.213E+02 0.439E+00   0.137E+02 -.219E+02 -.549E+00   -.197E+01 0.565E+00 0.995E-01   0.131E-03 0.416E-04 0.782E-04
   0.117E+02 -.213E+02 -.439E+00   -.137E+02 0.219E+02 0.549E+00   0.197E+01 -.565E+00 -.995E-01   -.131E-03 -.416E-04 -.782E-04
   -.117E+02 0.213E+02 0.439E+00   0.137E+02 -.219E+02 -.549E+00   -.197E+01 0.565E+00 0.995E-01   0.131E-03 0.416E-04 0.782E-04
   0.117E+02 -.213E+02 -.439E+00   -.137E+02 0.219E+02 0.549E+00   0.197E+01 -.565E+00 -.995E-01   -.131E-03 -.416E-04 -.782E-04
   -.117E+02 0.213E+02 0.439E+00   0.137E+02 -.219E+02 -.549E+00   -.197E+01 0.565E+00 0.995E-01   0.131E-03 0.416E-04 0.782E-04
   0.117E+02 -.213E+02 -.439E+00   -.137E+02 0.219E+02 0.549E+00   0.197E+01 -.565E+00 -.995E-01   -.131E-03 -.416E-04 -.782E-04
 -----------------------------------------------------------------------------------------------
   -.169E-11 -.404E-12 -.804E-12   -.213E-13 -.711E-14 -.899E-14   -.888E-15 -.333E-15 -.555E-16   -.269E-13 0.248E-13 -.326E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.34827      1.05315     -1.25620        -0.004251      0.000454     -0.010471
     -0.04011      2.31535     -1.69802         0.004251     -0.000454      0.010471
      2.08383      1.20141     -0.66268        -0.004251      0.000454     -0.010471
      2.39199      2.46361     -1.10450         0.004251     -0.000454      0.010471
     -0.17277      2.08672      0.37516        -0.004251      0.000454     -0.010471
      0.13539      3.34892     -0.06667         0.004251     -0.000454      0.010471
      1.06094      3.10965     -1.10296        -0.004251      0.000454     -0.010471
      1.36910      4.37185     -1.54478         0.004251     -0.000454      0.010471
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.16831988 eV

  energy  without entropy=      -49.15747667  energy(sigma->0) =      -49.16289828
 
 d Force = 0.3975606E-04[-0.122E-05, 0.807E-04]  d Energy = 0.3915591E-04 0.600E-06
 d Force = 0.7173820E-01[ 0.714E-01, 0.721E-01]  d Ewald  = 0.7173821E-01-0.110E-07


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


    POTLOK:  cpu time    0.0195: real time    0.0195


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




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


    WAVPRE:  cpu time    0.0045: real time    0.0045
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0210: real time    0.0210
     LOOP+:  cpu time    1.9461: real time    1.9472


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


    POTLOK:  cpu time    0.0178: real time    0.0178
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.4650: real time    0.4652
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5306: real time    0.5307

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) : 0.3640369E-05  (-0.3549474E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8888453 magnetization 

 Broyden mixing:
  rms(total) = 0.15937E-02    rms(broyden)= 0.15930E-02
  rms(prec ) = 0.32612E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.04989779
  -Hartree energ DENC   =       -66.57037347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39086640
  PAW double counting   =      4421.67533008    -4427.62132881
  entropy T*S    EENTRO =        -0.01076316
  eigenvalues    EBANDS =       151.30197825
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16831619 eV

  energy without entropy =      -49.15755303  energy(sigma->0) =      -49.16293461


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




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0195: real time    0.0195
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.5336: real time    0.5336
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6013: real time    0.6013

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1896982E-05  (-0.3870311E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8888226 magnetization 

 Broyden mixing:
  rms(total) = 0.87707E-03    rms(broyden)= 0.87702E-03
  rms(prec ) = 0.17254E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9675
  1.9675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.04989779
  -Hartree energ DENC   =       -66.57716337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39139485
  PAW double counting   =      4421.90084668    -4427.84711136
  entropy T*S    EENTRO =        -0.01075829
  eigenvalues    EBANDS =       151.30850267
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16831429 eV

  energy without entropy =      -49.15755600  energy(sigma->0) =      -49.16293514


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




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0194: real time    0.0194
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.5149: real time    0.5159
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0370: real time    0.0370
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5753: real time    0.5763

 eigenvalue-minimisations  :  1606
 total energy-change (2. order) : 0.1896898E-05  (-0.3898651E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8887961 magnetization 

 Broyden mixing:
  rms(total) = 0.12493E-03    rms(broyden)= 0.12490E-03
  rms(prec ) = 0.21207E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5563
  1.1555  1.9571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.04989779
  -Hartree energ DENC   =       -66.58304740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39184601
  PAW double counting   =      4422.33922224    -4428.28572778
  entropy T*S    EENTRO =        -0.01075317
  eigenvalues    EBANDS =       151.31417319
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16831239 eV

  energy without entropy =      -49.15755922  energy(sigma->0) =      -49.16293581


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0160: real time    0.0160
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.2432: real time    0.2432
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.2620: real time    0.2620

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.2472916E-07  (-0.3592745E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8887961 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.04989779
  -Hartree energ DENC   =       -66.58220229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39178099
  PAW double counting   =      4422.40021960    -4428.34669060
  entropy T*S    EENTRO =        -0.01075349
  eigenvalues    EBANDS =       151.31335886
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16831242 eV

  energy without entropy =      -49.15755892  energy(sigma->0) =      -49.16293567


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -40.4509       2 -40.4509       3 -40.4509       4 -40.4509       5 -40.4509
       6 -40.4509       7 -40.4509       8 -40.4509
 
 
 
 E-fermi :  17.2384     XC(G=0): -15.2465     alpha+bet :-24.7844

 Fermi energy:        17.2383666271

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6836      2.00000
      2      -5.6113      2.00000
      3      -2.1558      2.00000
      4      -0.8918      2.00000
      5       2.0645      2.00000
      6       2.0953      2.00000
      7       2.9267      2.00000
      8       4.3454      2.00000
      9       7.4855      2.00000
     10       7.6425      2.00000
     11       9.2632      2.00000
     12       9.2796      2.00000
     13       9.9064      2.00000
     14      13.0006      2.00000
     15      15.0276      2.00000
     16      15.9820      2.00000
     17      18.8800      0.00000
     18      18.9260      0.00000
     19      20.4697      0.00000
     20      20.6099      0.00000
     21      24.9736      0.00000
     22      26.0074      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4044      2.00000
      2      -6.2633      2.00000
      3      -4.6074      2.00000
      4      -0.9694      2.00000
      5       0.3867      2.00000
      6       2.2123      2.00000
      7       4.9983      2.00000
      8       5.2119      2.00000
      9       7.2951      2.00000
     10       8.1947      2.00000
     11       9.1577      2.00000
     12      10.6515      2.00000
     13      10.9526      2.00000
     14      11.5504      2.00000
     15      15.6472      2.00000
     16      15.8441      2.00000
     17      18.1199      0.00000
     18      19.9242      0.00000
     19      20.5023      0.00000
     20      23.3009      0.00000
     21      23.4054      0.00000
     22      25.0215      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1032      2.00000
      2      -6.7758      2.00000
      3      -3.7364      2.00000
      4      -2.4536      2.00000
      5       0.1606      2.00000
      6       2.5493      2.00000
      7       3.5783      2.00000
      8       7.0324      2.00000
      9       8.5389      2.00000
     10       8.9531      2.00000
     11       9.9645      2.00000
     12      10.5026      2.00000
     13      11.2644      2.00000
     14      12.4419      2.00000
     15      13.1553      2.00000
     16      14.0239      2.00000
     17      19.7751      0.00000
     18      19.9882      0.00000
     19      21.4152      0.00000
     20      23.0262      0.00000
     21      23.2477      0.00000
     22      23.5543      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5840      2.00000
      2      -5.3224      2.00000
      3      -2.8966      2.00000
      4      -0.9679      2.00000
      5       0.2523      2.00000
      6       3.1135      2.00000
      7       3.4558      2.00000
      8       4.5610      2.00000
      9       7.1284      2.00000
     10       9.3487      2.00000
     11      10.0392      2.00000
     12      10.0446      2.00000
     13      10.1760      2.00000
     14      12.7158      2.00000
     15      14.1742      2.00000
     16      15.4289      2.00000
     17      17.8933      0.00000
     18      19.2052      0.00000
     19      20.1703      0.00000
     20      21.2776      0.00000
     21      23.1596      0.00000
     22      24.6148      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6003      2.00000
      2      -8.2577      2.00000
      3      -1.3933      2.00000
      4       0.3593      2.00000
      5       2.2101      2.00000
      6       3.0583      2.00000
      7       3.4333      2.00000
      8       4.7092      2.00000
      9       6.1591      2.00000
     10       7.3455      2.00000
     11       7.7910      2.00000
     12       8.8051      2.00000
     13      10.4730      2.00000
     14      11.7326      2.00000
     15      16.7307      2.00000
     16      17.3068      0.33299
     17      18.3357      0.00000
     18      20.2970      0.00000
     19      20.4759      0.00000
     20      22.3648      0.00000
     21      22.7049      0.00000
     22      24.3664      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2883      2.00000
      2      -7.1495      2.00000
      3      -5.3647      2.00000
      4      -3.5574      2.00000
      5       4.1925      2.00000
      6       5.0732      2.00000
      7       5.5329      2.00000
      8       5.6290      2.00000
      9       6.1312      2.00000
     10       7.4414      2.00000
     11       8.7253      2.00000
     12       9.7589      2.00000
     13      10.0741      2.00000
     14      11.0639      2.00000
     15      15.1766      2.00000
     16      16.5879      2.00000
     17      17.8749      0.00000
     18      18.6353      0.00000
     19      18.9431      0.00000
     20      23.3203      0.00000
     21      23.9993      0.00000
     22      25.2507      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.1231      2.00000
      2      -6.4373      2.00000
      3      -5.6454      2.00000
      4      -4.7687      2.00000
      5       3.2958      2.00000
      6       4.2967      2.00000
      7       6.2059      2.00000
      8       6.3156      2.00000
      9       7.6507      2.00000
     10       7.8639      2.00000
     11       8.6590      2.00000
     12      10.7382      2.00000
     13      11.7660      2.00000
     14      12.1296      2.00000
     15      12.7146      2.00000
     16      13.2612      2.00000
     17      18.3137      0.00000
     18      19.5197      0.00000
     19      19.7886      0.00000
     20      21.8269      0.00000
     21      22.7239      0.00000
     22      25.3790      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5455      2.00000
      2      -8.0218      2.00000
      3      -1.7956      2.00000
      4      -1.3903      2.00000
      5       3.1054      2.00000
      6       3.3619      2.00000
      7       3.5773      2.00000
      8       4.9371      2.00000
      9       6.5661      2.00000
     10       6.7230      2.00000
     11       8.7791      2.00000
     12      10.5580      2.00000
     13      11.1397      2.00000
     14      12.7834      2.00000
     15      13.1757      2.00000
     16      16.5420      2.00000
     17      18.1055      0.00000
     18      19.5839      0.00000
     19      21.7121      0.00000
     20      21.7910      0.00000
     21      22.1867      0.00000
     22      24.5537      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0046      2.00000
      2      -7.5779      2.00000
      3      -1.2255      2.00000
      4       0.0991      2.00000
      5       1.8480      2.00000
      6       1.9331      2.00000
      7       4.2542      2.00000
      8       5.0519      2.00000
      9       5.1527      2.00000
     10       7.2667      2.00000
     11       9.1721      2.00000
     12       9.5548      2.00000
     13       9.6805      2.00000
     14      11.9668      2.00000
     15      16.8770      2.00000
     16      17.4327      0.00599
     17      18.2066      0.00000
     18      19.3303      0.00000
     19      20.8377      0.00000
     20      23.5669      0.00000
     21      24.2431      0.00000
     22      24.7652      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8241      2.00000
      2      -6.2461      2.00000
      3      -5.3478      2.00000
      4      -3.5885      2.00000
      5       2.4544      2.00000
      6       5.3279      2.00000
      7       5.6349      2.00000
      8       5.6661      2.00000
      9       7.5188      2.00000
     10       7.6282      2.00000
     11       7.7654      2.00000
     12       9.1855      2.00000
     13       9.8483      2.00000
     14      12.0239      2.00000
     15      15.1809      2.00000
     16      16.9898      1.99956
     17      17.7707      0.00000
     18      19.6444      0.00000
     19      20.8113      0.00000
     20      22.8631      0.00000
     21      24.2806      0.00000
     22      25.4076      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2543      2.00000
      2      -6.3166      2.00000
      3      -6.2193      2.00000
      4      -3.6296      2.00000
      5       3.3722      2.00000
      6       3.7605      2.00000
      7       4.0934      2.00000
      8       6.4112      2.00000
      9       8.0740      2.00000
     10       8.6695      2.00000
     11       9.7864      2.00000
     12      10.7479      2.00000
     13      11.1051      2.00000
     14      11.5874      2.00000
     15      13.0721      2.00000
     16      13.3102      2.00000
     17      17.5964      0.00000
     18      21.3034      0.00000
     19      21.4769      0.00000
     20      21.6237      0.00000
     21      24.3584      0.00000
     22      24.9542      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8162      2.00000
      2      -7.5687      2.00000
      3      -2.6315      2.00000
      4       0.0584      2.00000
      5       2.3730      2.00000
      6       3.5165      2.00000
      7       3.6555      2.00000
      8       4.3128      2.00000
      9       4.8387      2.00000
     10       7.6626      2.00000
     11       9.3952      2.00000
     12      11.2876      2.00000
     13      11.8439      2.00000
     14      12.2108      2.00000
     15      14.4970      2.00000
     16      14.6184      2.00000
     17      16.2206      2.00000
     18      21.9786      0.00000
     19      22.3979      0.00000
     20      23.5581      0.00000
     21      24.2354      0.00000
     22      24.3450      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8178      2.00000
      2      -4.6483      2.00000
      3      -2.1473      2.00000
      4      -2.1000      2.00000
      5       1.7098      2.00000
      6       1.9644      2.00000
      7       3.6040      2.00000
      8       4.5701      2.00000
      9       6.1658      2.00000
     10       8.1527      2.00000
     11       9.1078      2.00000
     12       9.2242      2.00000
     13      11.8731      2.00000
     14      12.3750      2.00000
     15      15.1649      2.00000
     16      16.0322      2.00000
     17      17.3264      0.21331
     18      19.9602      0.00000
     19      21.1826      0.00000
     20      21.7779      0.00000
     21      25.4960      0.00000
     22      25.8180      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.5820      2.00000
      2      -6.2583      2.00000
      3      -3.3181      2.00000
      4      -1.3131      2.00000
      5      -1.0032      2.00000
      6       2.1839      2.00000
      7       5.8524      2.00000
      8       6.0423      2.00000
      9       6.5162      2.00000
     10       7.1358      2.00000
     11       8.5803      2.00000
     12      10.1515      2.00000
     13      11.5603      2.00000
     14      12.8384      2.00000
     15      15.3266      2.00000
     16      16.5790      2.00000
     17      19.5907      0.00000
     18      20.6507      0.00000
     19      21.1454      0.00000
     20      21.8780      0.00000
     21      23.9724      0.00000
     22      23.9806      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1471      2.00000
      2      -6.9978      2.00000
      3      -3.4280      2.00000
      4      -0.8097      2.00000
      5      -0.2517      2.00000
      6       0.4017      2.00000
      7       4.5366      2.00000
      8       5.5399      2.00000
      9       9.1324      2.00000
     10       9.2535      2.00000
     11       9.8054      2.00000
     12      10.8919      2.00000
     13      11.7610      2.00000
     14      12.3953      2.00000
     15      12.4135      2.00000
     16      14.4686      2.00000
     17      18.9676      0.00000
     18      21.2631      0.00000
     19      22.9780      0.00000
     20      23.4790      0.00000
     21      23.9428      0.00000
     22      24.1499      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6740      2.00000
      2      -4.6838      2.00000
      3      -3.1710      2.00000
      4      -1.7950      2.00000
      5       1.8798      2.00000
      6       2.5183      2.00000
      7       3.1947      2.00000
      8       4.4754      2.00000
      9       5.3557      2.00000
     10       9.6100      2.00000
     11      10.3096      2.00000
     12      10.3857      2.00000
     13      11.6220      2.00000
     14      13.1646      2.00000
     15      13.5921      2.00000
     16      14.9751      2.00000
     17      16.9613      1.99991
     18      19.0025      0.00000
     19      20.9190      0.00000
     20      23.0022      0.00000
     21      24.3702      0.00000
     22      24.7154      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.3212      2.00000
      2      -4.3257      2.00000
      3      -3.6476      2.00000
      4       0.7126      2.00000
      5       1.8316      2.00000
      6       2.2413      2.00000
      7       2.9044      2.00000
      8       3.6717      2.00000
      9       4.9735      2.00000
     10       5.7123      2.00000
     11       5.8296      2.00000
     12       6.8350      2.00000
     13       8.6736      2.00000
     14      11.7227      2.00000
     15      12.4115      2.00000
     16      16.6322      2.00000
     17      18.0176      0.00000
     18      18.2843      0.00000
     19      22.1059      0.00000
     20      25.1517      0.00000
     21      25.4013      0.00000
     22      27.5672      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3099      2.00000
      2      -3.8824      2.00000
      3      -3.2081      2.00000
      4      -1.6605      2.00000
      5      -0.4592      2.00000
      6       1.2355      2.00000
      7       3.2237      2.00000
      8       4.5685      2.00000
      9       4.6376      2.00000
     10       5.2779      2.00000
     11       5.6809      2.00000
     12       5.9797      2.00000
     13      10.4041      2.00000
     14      12.9598      2.00000
     15      16.7307      2.00000
     16      18.0296      0.00000
     17      19.3487      0.00000
     18      19.6588      0.00000
     19      21.5118      0.00000
     20      25.8209      0.00000
     21      26.0197      0.00000
     22      26.4206      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.2611      2.00000
      2      -5.0048      2.00000
      3      -3.9388      2.00000
      4      -1.8890      2.00000
      5      -0.3428      2.00000
      6       1.7409      2.00000
      7       3.2088      2.00000
      8       3.6322      2.00000
      9       4.0750      2.00000
     10       5.1729      2.00000
     11       7.1680      2.00000
     12       8.1650      2.00000
     13      11.3879      2.00000
     14      13.1338      2.00000
     15      14.2979      2.00000
     16      17.4507      0.00267
     17      18.1679      0.00000
     18      21.0906      0.00000
     19      21.7831      0.00000
     20      23.4311      0.00000
     21      24.4860      0.00000
     22      26.7493      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.9753      2.00000
      2      -4.3430      2.00000
      3      -3.7309      2.00000
      4      -1.6776      2.00000
      5       2.2734      2.00000
      6       2.5513      2.00000
      7       3.0461      2.00000
      8       3.3775      2.00000
      9       6.2008      2.00000
     10       6.9466      2.00000
     11       6.9940      2.00000
     12       7.0367      2.00000
     13       8.3625      2.00000
     14      10.6309      2.00000
     15      14.1277      2.00000
     16      14.9954      2.00000
     17      17.4225      0.00921
     18      17.6010      0.00000
     19      21.0414      0.00000
     20      24.2248      0.00000
     21      25.5967      0.00000
     22      27.5353      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.0225      2.00000
      2      -6.6330      2.00000
      3      -3.3117      2.00000
      4       0.5079      2.00000
      5       1.9748      2.00000
      6       2.5050      2.00000
      7       3.1227      2.00000
      8       4.0206      2.00000
      9       4.7498      2.00000
     10       4.8476      2.00000
     11       6.6400      2.00000
     12       8.0076      2.00000
     13       8.3931      2.00000
     14      12.4420      2.00000
     15      13.2338      2.00000
     16      15.4007      2.00000
     17      17.7635      0.00000
     18      19.7143      0.00000
     19      21.2204      0.00000
     20      23.1991      0.00000
     21      24.3132      0.00000
     22      27.1806      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.9772      2.00000
      2      -5.8595      2.00000
      3      -2.1536      2.00000
      4      -1.3952      2.00000
      5      -0.9784      2.00000
      6      -0.5750      2.00000
      7       2.4834      2.00000
      8       2.6462      2.00000
      9       6.2794      2.00000
     10       6.7613      2.00000
     11       7.2970      2.00000
     12       7.9551      2.00000
     13      11.8896      2.00000
     14      12.9114      2.00000
     15      16.1400      2.00000
     16      17.2280      1.11654
     17      17.7993      0.00000
     18      18.1430      0.00000
     19      20.3510      0.00000
     20      24.3555      0.00000
     21      24.8689      0.00000
     22      25.2192      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.0806      2.00000
      2      -4.4359      2.00000
      3      -4.2950      2.00000
      4      -3.6456      2.00000
      5      -1.7881      2.00000
      6       0.8841      2.00000
      7       2.1463      2.00000
      8       5.1282      2.00000
      9       5.5883      2.00000
     10       7.3549      2.00000
     11       8.2264      2.00000
     12       8.4966      2.00000
     13      11.8700      2.00000
     14      13.8016      2.00000
     15      14.2444      2.00000
     16      16.2822      2.00000
     17      16.7391      2.00000
     18      17.4741      0.00085
     19      22.4698      0.00000
     20      22.8702      0.00000
     21      23.1684      0.00000
     22      25.3369      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.7245      2.00000
      2      -6.1323      2.00000
      3      -4.1277      2.00000
      4      -0.3319      2.00000
      5       0.2605      2.00000
      6       0.6824      2.00000
      7       5.3983      2.00000
      8       5.6991      2.00000
      9       6.1487      2.00000
     10       6.5131      2.00000
     11       7.5751      2.00000
     12       8.4174      2.00000
     13       8.7088      2.00000
     14       9.7577      2.00000
     15      12.5133      2.00000
     16      13.4488      2.00000
     17      19.2663      0.00000
     18      19.7140      0.00000
     19      20.8107      0.00000
     20      21.2593      0.00000
     21      24.7901      0.00000
     22      26.5275      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1106      2.00000
      2      -4.7983      2.00000
      3      -2.1594      2.00000
      4      -1.6868      2.00000
      5       1.7298      2.00000
      6       1.7516      2.00000
      7       3.4918      2.00000
      8       3.5734      2.00000
      9       4.0103      2.00000
     10       5.6268      2.00000
     11       5.7427      2.00000
     12       9.9263      2.00000
     13      11.3191      2.00000
     14      11.3660      2.00000
     15      13.1865      2.00000
     16      14.5701      2.00000
     17      17.2400      0.98200
     18      20.6095      0.00000
     19      20.8785      0.00000
     20      23.2650      0.00000
     21      23.6124      0.00000
     22      27.1399      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.2126      2.00000
      2      -3.7321      2.00000
      3      -2.7161      2.00000
      4      -0.5730      2.00000
      5       0.0330      2.00000
      6       0.1423      2.00000
      7       0.4647      2.00000
      8       0.6592      2.00000
      9       4.3317      2.00000
     10       6.7131      2.00000
     11       8.3580      2.00000
     12       9.9910      2.00000
     13      12.7245      2.00000
     14      13.3892      2.00000
     15      16.8221      2.00000
     16      17.2103      1.30860
     17      18.0981      0.00000
     18      18.1936      0.00000
     19      21.1541      0.00000
     20      22.2593      0.00000
     21      23.1182      0.00000
     22      25.0796      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.8612      2.00000
      2      -5.1648      2.00000
      3      -3.0002      2.00000
      4      -1.5652      2.00000
      5      -1.3803      2.00000
      6      -1.2494      2.00000
      7       3.0348      2.00000
      8       3.3893      2.00000
      9       5.1308      2.00000
     10       5.4905      2.00000
     11       9.6265      2.00000
     12       9.6489      2.00000
     13      12.9670      2.00000
     14      13.6567      2.00000
     15      14.5603      2.00000
     16      15.7087      2.00000
     17      17.0555      1.99030
     18      19.4354      0.00000
     19      20.9470      0.00000
     20      22.8616      0.00000
     21      23.4094      0.00000
     22      24.8019      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6694      2.00000
      2      -4.5493      2.00000
      3      -3.3095      2.00000
      4      -2.2250      2.00000
      5      -0.1612      2.00000
      6       1.9036      2.00000
      7       2.9024      2.00000
      8       6.1330      2.00000
      9       6.9278      2.00000
     10       7.3026      2.00000
     11       7.6552      2.00000
     12       8.0256      2.00000
     13       9.4426      2.00000
     14      11.1665      2.00000
     15      11.6708      2.00000
     16      12.3223      2.00000
     17      17.1961      1.44975
     18      21.9412      0.00000
     19      22.7916      0.00000
     20      23.2098      0.00000
     21      24.5898      0.00000
     22      24.7581      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6821      2.00000
      2      -3.1071      2.00000
      3      -1.7328      2.00000
      4      -1.3497      2.00000
      5      -0.4606      2.00000
      6       1.2219      2.00000
      7       3.4976      2.00000
      8       3.9729      2.00000
      9       5.1891      2.00000
     10       5.3374      2.00000
     11       6.4788      2.00000
     12       7.7199      2.00000
     13      10.3686      2.00000
     14      11.9938      2.00000
     15      12.0352      2.00000
     16      15.2653      2.00000
     17      17.3108      0.30571
     18      20.3395      0.00000
     19      21.8884      0.00000
     20      24.6450      0.00000
     21      25.6404      0.00000
     22      27.3479      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.7169      2.00000
      2      -3.4021      2.00000
      3      -1.8777      2.00000
      4      -1.2185      2.00000
      5      -0.6071      2.00000
      6       1.3177      2.00000
      7       2.0452      2.00000
      8       2.3763      2.00000
      9       2.6081      2.00000
     10       4.1891      2.00000
     11       7.7694      2.00000
     12       8.9386      2.00000
     13      10.5718      2.00000
     14      13.5406      2.00000
     15      16.7640      2.00000
     16      18.4753      0.00000
     17      18.6032      0.00000
     18      21.7533      0.00000
     19      22.6207      0.00000
     20      23.2438      0.00000
     21      23.6482      0.00000
     22      26.2565      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.5220      2.00000
      2      -5.4854      2.00000
      3      -3.1190      2.00000
      4      -0.0946      2.00000
      5       0.6272      2.00000
      6       1.0063      2.00000
      7       1.6017      2.00000
      8       2.3645      2.00000
      9       2.6049      2.00000
     10       5.3319      2.00000
     11       7.4939      2.00000
     12       9.7821      2.00000
     13      11.8716      2.00000
     14      13.2599      2.00000
     15      14.1396      2.00000
     16      17.3143      0.28260
     17      20.0056      0.00000
     18      20.0326      0.00000
     19      23.4988      0.00000
     20      24.1685      0.00000
     21      24.1795      0.00000
     22      24.2452      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2897      2.00000
      2      -3.7246      2.00000
      3      -2.5106      2.00000
      4      -1.4991      2.00000
      5      -0.5965      2.00000
      6       0.7185      2.00000
      7       4.4076      2.00000
      8       4.9570      2.00000
      9       6.2838      2.00000
     10       6.7349      2.00000
     11       7.5363      2.00000
     12       7.5867      2.00000
     13       8.5230      2.00000
     14       9.3382      2.00000
     15      13.8145      2.00000
     16      14.9470      2.00000
     17      16.8074      2.00000
     18      19.3122      0.00000
     19      21.8378      0.00000
     20      24.0311      0.00000
     21      27.7513      0.00000
     22      28.6182      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
  9.155  12.150  -0.000   0.000  -0.002  -0.001  -0.000   0.006
 12.150  16.123  -0.000   0.000  -0.002  -0.002  -0.000   0.008
 -0.000  -0.000  -3.389  -0.001  -0.002   6.622   0.003   0.004
  0.000   0.000  -0.001  -3.386   0.003   0.003   6.616  -0.005
 -0.002  -0.002  -0.002   0.003  -3.392   0.004  -0.005   6.629
 -0.001  -0.002   6.622   0.003   0.004 -15.015  -0.007  -0.007
 -0.000  -0.000   0.003   6.616  -0.005  -0.007 -15.005   0.008
  0.006   0.008   0.004  -0.005   6.629  -0.007   0.008 -15.031
 total augmentation occupancy for first ion, spin component:           1
 10.075  -4.960   0.312   0.016  -0.123   0.050   0.005  -0.029
 -4.960   2.624  -0.180  -0.009   0.093  -0.027  -0.004   0.019
  0.312  -0.180   1.891  -0.068   0.014   0.171  -0.003   0.006
  0.016  -0.009  -0.068   1.751  -0.086  -0.003   0.135  -0.017
 -0.123   0.093   0.014  -0.086   1.783   0.007  -0.018   0.182
  0.050  -0.027   0.171  -0.003   0.007   0.019   0.001   0.001
  0.005  -0.004  -0.003   0.135  -0.018   0.001   0.016  -0.002
 -0.029   0.019   0.006  -0.017   0.182   0.001  -0.002   0.021


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


    CHARGE:  cpu time    0.0319: real time    0.0319
    FORLOC:  cpu time    0.0013: real time    0.0013
    FORNL :  cpu time    0.0768: real time    0.0768
    STRESS:  cpu time    0.1826: real time    0.1826
    FORCOR:  cpu time    0.0144: real time    0.0144
    FORHAR:  cpu time    0.0033: real time    0.0033
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   162.51357   162.51357   162.51357
  Ewald    -488.59249  -510.33467  -590.12541    52.00488    24.25026   -93.27761
  Hartree    23.51610    23.96445    19.10137    11.89643     6.73212   -16.54518
  E(xc)    -129.42837  -129.74676  -130.04724     0.14897     0.21443    -0.30941
  Local     -44.04243   -26.70604    48.09857   -56.11520   -26.07995    97.03883
  n-local   -27.82823   -36.21084   -40.48433     0.68084     0.60589    -0.28133
  augment    -3.86941    -3.82168    -3.69665    -0.07128    -0.02024     0.10307
  Kinetic   513.69559   578.39547   635.49364   -10.69672    -2.38431    16.18211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.96432    58.05349   100.85351    -2.15209     3.31821     2.91047
  in kB     295.38680  2875.13591  4994.83400  -106.58337   164.33660   144.14287
  external pressure =     2721.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       32.35
      direct lattice vectors                 reciprocal lattice vectors
    -0.847391729  2.941810492  1.191074460    -0.051082998  0.267517651  0.142498613
     3.665807395  1.171194211 -0.884602931     0.220588766  0.098386910 -0.086065609
    -1.198392875  0.874662924 -2.071636109    -0.123562783  0.111795740 -0.364030946

  length of vectors
     3.284962721  3.948716510  2.548108491     0.307377652  0.256411148  0.400355565


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.118E+02 0.213E+02 0.447E+00   0.138E+02 -.219E+02 -.550E+00   -.197E+01 0.557E+00 0.117E+00   -.680E-04 0.117E-04 0.562E-04
   0.118E+02 -.213E+02 -.447E+00   -.138E+02 0.219E+02 0.550E+00   0.197E+01 -.557E+00 -.117E+00   0.680E-04 -.117E-04 -.562E-04
   -.118E+02 0.213E+02 0.447E+00   0.138E+02 -.219E+02 -.550E+00   -.197E+01 0.557E+00 0.117E+00   -.680E-04 0.117E-04 0.562E-04
   0.118E+02 -.213E+02 -.447E+00   -.138E+02 0.219E+02 0.550E+00   0.197E+01 -.557E+00 -.117E+00   0.680E-04 -.117E-04 -.562E-04
   -.118E+02 0.213E+02 0.447E+00   0.138E+02 -.219E+02 -.550E+00   -.197E+01 0.557E+00 0.117E+00   -.680E-04 0.117E-04 0.562E-04
   0.118E+02 -.213E+02 -.447E+00   -.138E+02 0.219E+02 0.550E+00   0.197E+01 -.557E+00 -.117E+00   0.680E-04 -.117E-04 -.562E-04
   -.118E+02 0.213E+02 0.447E+00   0.138E+02 -.219E+02 -.550E+00   -.197E+01 0.557E+00 0.117E+00   -.680E-04 0.117E-04 0.562E-04
   0.118E+02 -.213E+02 -.447E+00   -.138E+02 0.219E+02 0.550E+00   0.197E+01 -.557E+00 -.117E+00   0.680E-04 -.117E-04 -.562E-04
 -----------------------------------------------------------------------------------------------
   0.747E-12 -.980E-12 0.170E-11   -.355E-14 -.107E-13 0.255E-14   -.222E-15 0.111E-15 -.153E-15   -.344E-13 0.162E-13 -.437E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.34855      1.05320     -1.25652         0.002780     -0.014545      0.015169
     -0.03983      2.31530     -1.69770        -0.002780      0.014545     -0.015169
      2.08355      1.20146     -0.66301         0.002780     -0.014545      0.015169
      2.39227      2.46357     -1.10418        -0.002780      0.014545     -0.015169
     -0.17305      2.08677      0.37483         0.002780     -0.014545      0.015169
      0.13567      3.34887     -0.06634        -0.002780      0.014545     -0.015169
      1.06065      3.10970     -1.10329         0.002780     -0.014545      0.015169
      1.36938      4.37180     -1.54446        -0.002780      0.014545     -0.015169
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.16831242 eV

  energy  without entropy=      -49.15755892  energy(sigma->0) =      -49.16293567
 
 d Force =-0.7159568E-05[-0.512E-04, 0.369E-04]  d Energy =-0.7460579E-05 0.301E-06
 d Force =-0.3803634E-01[-0.381E-01,-0.380E-01]  d Ewald  =-0.3803635E-01 0.389E-08


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


    POTLOK:  cpu time    0.0149: real time    0.0149


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


 Conjugate gradient step on ions:
 trial-energy change:    0.000007  1 .order    0.000007   -0.000037    0.000051
  (g-gl).g = 0.772E-04      g.g   = 0.494E-04  gl.gl    = 0.100E-02
 g(Force)  = 0.494E-04   g(Stress)= 0.000E+00 ortho     = 0.601E-05
 gamma     =   0.07709
 trial     =   0.74099
 opt step  =   0.31032  (harmonic =   0.31032) maximal distance =0.00013576
 next E    =   -49.168328   (d E  =  -0.00001)


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


    WAVPRE:  cpu time    0.0034: real time    0.0034
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0161: real time    0.0161
     LOOP+:  cpu time    2.3182: real time    2.3194


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


    POTLOK:  cpu time    0.0137: real time    0.0137
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3392: real time    0.3392
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0310: real time    0.0310
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3869: real time    0.3869

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.1613062E-04  (-0.1200784E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8886468 magnetization 

 Broyden mixing:
  rms(total) = 0.92831E-03    rms(broyden)= 0.92791E-03
  rms(prec ) = 0.18998E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.07202158
  -Hartree energ DENC   =       -66.57190900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39122804
  PAW double counting   =      4422.50365099    -4428.45010805
  entropy T*S    EENTRO =        -0.01080145
  eigenvalues    EBANDS =       151.32576021
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16832852 eV

  energy without entropy =      -49.15752707  energy(sigma->0) =      -49.16292780


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0138: real time    0.0138
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3733: real time    0.3733
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0315: real time    0.0315
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4214: real time    0.4215

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.5453078E-06  (-0.1314214E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8886603 magnetization 

 Broyden mixing:
  rms(total) = 0.51165E-03    rms(broyden)= 0.51162E-03
  rms(prec ) = 0.10061E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9650
  1.9650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.07202158
  -Hartree energ DENC   =       -66.56797908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39092201
  PAW double counting   =      4422.37550945    -4428.32181120
  entropy T*S    EENTRO =        -0.01080454
  eigenvalues    EBANDS =       151.32198464
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16832798 eV

  energy without entropy =      -49.15752344  energy(sigma->0) =      -49.16292571


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2666: real time    0.2666
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.2832: real time    0.2832

 eigenvalue-minimisations  :  1028
 total energy-change (2. order) : 0.5476847E-06  (-0.1246919E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8886603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.51357025
  Ewald energy   TEWEN  =     -1589.07202158
  -Hartree energ DENC   =       -66.56459437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       121.39066235
  PAW double counting   =      4422.12003984    -4428.06620229
  entropy T*S    EENTRO =        -0.01080771
  eigenvalues    EBANDS =       151.31872402
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.16832743 eV

  energy without entropy =      -49.15751972  energy(sigma->0) =      -49.16292357


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -40.4512       2 -40.4512       3 -40.4512       4 -40.4512       5 -40.4512
       6 -40.4512       7 -40.4512       8 -40.4512
 
 
 
 E-fermi :  17.2388     XC(G=0): -15.2466     alpha+bet :-24.7844

 Fermi energy:        17.2388211831

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6834      2.00000
      2      -5.6110      2.00000
      3      -2.1556      2.00000
      4      -0.8914      2.00000
      5       2.0653      2.00000
      6       2.0964      2.00000
      7       2.9285      2.00000
      8       4.3436      2.00000
      9       7.4845      2.00000
     10       7.6424      2.00000
     11       9.2624      2.00000
     12       9.2801      2.00000
     13       9.9063      2.00000
     14      12.9993      2.00000
     15      15.0248      2.00000
     16      15.9835      2.00000
     17      18.8816      0.00000
     18      18.9292      0.00000
     19      20.4744      0.00000
     20      20.6043      0.00000
     21      24.9691      0.00000
     22      26.0133      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4042      2.00000
      2      -6.2632      2.00000
      3      -4.6073      2.00000
      4      -0.9684      2.00000
      5       0.3874      2.00000
      6       2.2119      2.00000
      7       4.9973      2.00000
      8       5.2128      2.00000
      9       7.2985      2.00000
     10       8.1930      2.00000
     11       9.1556      2.00000
     12      10.6508      2.00000
     13      10.9531      2.00000
     14      11.5498      2.00000
     15      15.6501      2.00000
     16      15.8458      2.00000
     17      18.1165      0.00000
     18      19.9263      0.00000
     19      20.4957      0.00000
     20      23.3031      0.00000
     21      23.4125      0.00000
     22      25.0169      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1030      2.00000
      2      -6.7755      2.00000
      3      -3.7357      2.00000
      4      -2.4535      2.00000
      5       0.1604      2.00000
      6       2.5502      2.00000
      7       3.5773      2.00000
      8       7.0297      2.00000
      9       8.5398      2.00000
     10       8.9556      2.00000
     11       9.9667      2.00000
     12      10.5044      2.00000
     13      11.2637      2.00000
     14      12.4403      2.00000
     15      13.1567      2.00000
     16      14.0237      2.00000
     17      19.7760      0.00000
     18      19.9857      0.00000
     19      21.4161      0.00000
     20      23.0208      0.00000
     21      23.2424      0.00000
     22      23.5517      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5838      2.00000
      2      -5.3220      2.00000
      3      -2.8961      2.00000
      4      -0.9678      2.00000
      5       0.2531      2.00000
      6       3.1133      2.00000
      7       3.4534      2.00000
      8       4.5633      2.00000
      9       7.1290      2.00000
     10       9.3492      2.00000
     11      10.0395      2.00000
     12      10.0436      2.00000
     13      10.1768      2.00000
     14      12.7172      2.00000
     15      14.1716      2.00000
     16      15.4289      2.00000
     17      17.8966      0.00000
     18      19.2039      0.00000
     19      20.1728      0.00000
     20      21.2729      0.00000
     21      23.1576      0.00000
     22      24.6143      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6001      2.00000
      2      -8.2575      2.00000
      3      -1.3933      2.00000
      4       0.3602      2.00000
      5       2.2118      2.00000
      6       3.0598      2.00000
      7       3.4337      2.00000
      8       4.7066      2.00000
      9       6.1597      2.00000
     10       7.3456      2.00000
     11       7.7902      2.00000
     12       8.8051      2.00000
     13      10.4745      2.00000
     14      11.7299      2.00000
     15      16.7325      2.00000
     16      17.3036      0.35966
     17      18.3380      0.00000
     18      20.2997      0.00000
     19      20.4678      0.00000
     20      22.3700      0.00000
     21      22.7062      0.00000
     22      24.3675      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2880      2.00000
      2      -7.1495      2.00000
      3      -5.3647      2.00000
      4      -3.5566      2.00000
      5       4.1923      2.00000
      6       5.0746      2.00000
      7       5.5334      2.00000
      8       5.6275      2.00000
      9       6.1317      2.00000
     10       7.4454      2.00000
     11       8.7244      2.00000
     12       9.7560      2.00000
     13      10.0722      2.00000
     14      11.0643      2.00000
     15      15.1801      2.00000
     16      16.5892      2.00000
     17      17.8714      0.00000
     18      18.6340      0.00000
     19      18.9441      0.00000
     20      23.3206      0.00000
     21      24.0014      0.00000
     22      25.2483      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.1230      2.00000
      2      -6.4369      2.00000
      3      -5.6449      2.00000
      4      -4.7687      2.00000
      5       3.2946      2.00000
      6       4.2963      2.00000
      7       6.2060      2.00000
      8       6.3177      2.00000
      9       7.6527      2.00000
     10       7.8612      2.00000
     11       8.6604      2.00000
     12      10.7419      2.00000
     13      11.7643      2.00000
     14      12.1288      2.00000
     15      12.7153      2.00000
     16      13.2610      2.00000
     17      18.3127      0.00000
     18      19.5191      0.00000
     19      19.7914      0.00000
     20      21.8230      0.00000
     21      22.7207      0.00000
     22      25.3785      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5454      2.00000
      2      -8.0215      2.00000
      3      -1.7948      2.00000
      4      -1.3899      2.00000
      5       3.1036      2.00000
      6       3.3620      2.00000
      7       3.5766      2.00000
      8       4.9396      2.00000
      9       6.5666      2.00000
     10       6.7240      2.00000
     11       8.7802      2.00000
     12      10.5570      2.00000
     13      11.1392      2.00000
     14      12.7809      2.00000
     15      13.1773      2.00000
     16      16.5437      2.00000
     17      18.1079      0.00000
     18      19.5786      0.00000
     19      21.7144      0.00000
     20      21.7907      0.00000
     21      22.1829      0.00000
     22      24.5486      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0045      2.00000
      2      -7.5776      2.00000
      3      -1.2248      2.00000
      4       0.0990      2.00000
      5       1.8493      2.00000
      6       1.9336      2.00000
      7       4.2564      2.00000
      8       5.0501      2.00000
      9       5.1527      2.00000
     10       7.2654      2.00000
     11       9.1715      2.00000
     12       9.5559      2.00000
     13       9.6789      2.00000
     14      11.9678      2.00000
     15      16.8788      2.00000
     16      17.4321      0.00628
     17      18.2089      0.00000
     18      19.3285      0.00000
     19      20.8341      0.00000
     20      23.5661      0.00000
     21      24.2440      0.00000
     22      24.7650      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8240      2.00000
      2      -6.2457      2.00000
      3      -5.3473      2.00000
      4      -3.5885      2.00000
      5       2.4548      2.00000
      6       5.3299      2.00000
      7       5.6334      2.00000
      8       5.6684      2.00000
      9       7.5201      2.00000
     10       7.6261      2.00000
     11       7.7621      2.00000
     12       9.1879      2.00000
     13       9.8459      2.00000
     14      12.0255      2.00000
     15      15.1839      2.00000
     16      16.9911      1.99954
     17      17.7722      0.00000
     18      19.6406      0.00000
     19      20.8095      0.00000
     20      22.8639      0.00000
     21      24.2766      0.00000
     22      25.4092      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2540      2.00000
      2      -6.3165      2.00000
      3      -6.2193      2.00000
      4      -3.6289      2.00000
      5       3.3729      2.00000
      6       3.7619      2.00000
      7       4.0922      2.00000
      8       6.4082      2.00000
      9       8.0739      2.00000
     10       8.6727      2.00000
     11       9.7870      2.00000
     12      10.7489      2.00000
     13      11.1031      2.00000
     14      11.5910      2.00000
     15      13.0710      2.00000
     16      13.3095      2.00000
     17      17.5937      0.00000
     18      21.3019      0.00000
     19      21.4786      0.00000
     20      21.6260      0.00000
     21      24.3560      0.00000
     22      24.9592      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8160      2.00000
      2      -7.5686      2.00000
      3      -2.6312      2.00000
      4       0.0595      2.00000
      5       2.3738      2.00000
      6       3.5148      2.00000
      7       3.6557      2.00000
      8       4.3151      2.00000
      9       4.8375      2.00000
     10       7.6622      2.00000
     11       9.3970      2.00000
     12      11.2860      2.00000
     13      11.8434      2.00000
     14      12.2106      2.00000
     15      14.4980      2.00000
     16      14.6198      2.00000
     17      16.2171      2.00000
     18      21.9779      0.00000
     19      22.4016      0.00000
     20      23.5606      0.00000
     21      24.2358      0.00000
     22      24.3477      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8176      2.00000
      2      -4.6479      2.00000
      3      -2.1470      2.00000
      4      -2.0996      2.00000
      5       1.7108      2.00000
      6       1.9643      2.00000
      7       3.6036      2.00000
      8       4.5727      2.00000
      9       6.1649      2.00000
     10       8.1516      2.00000
     11       9.1066      2.00000
     12       9.2216      2.00000
     13      11.8734      2.00000
     14      12.3777      2.00000
     15      15.1635      2.00000
     16      16.0338      2.00000
     17      17.3266      0.21438
     18      19.9639      0.00000
     19      21.1836      0.00000
     20      21.7725      0.00000
     21      25.4913      0.00000
     22      25.8222      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.5818      2.00000
      2      -6.2579      2.00000
      3      -3.3175      2.00000
      4      -1.3130      2.00000
      5      -1.0033      2.00000
      6       2.1853      2.00000
      7       5.8510      2.00000
      8       6.0431      2.00000
      9       6.5193      2.00000
     10       7.1338      2.00000
     11       8.5769      2.00000
     12      10.1500      2.00000
     13      11.5633      2.00000
     14      12.8391      2.00000
     15      15.3289      2.00000
     16      16.5807      2.00000
     17      19.5927      0.00000
     18      20.6477      0.00000
     19      21.1402      0.00000
     20      21.8788      0.00000
     21      23.9684      0.00000
     22      23.9845      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1469      2.00000
      2      -6.9976      2.00000
      3      -3.4280      2.00000
      4      -0.8087      2.00000
      5      -0.2507      2.00000
      6       0.4020      2.00000
      7       4.5345      2.00000
      8       5.5383      2.00000
      9       9.1355      2.00000
     10       9.2540      2.00000
     11       9.8075      2.00000
     12      10.8910      2.00000
     13      11.7584      2.00000
     14      12.3952      2.00000
     15      12.4162      2.00000
     16      14.4686      2.00000
     17      18.9642      0.00000
     18      21.2626      0.00000
     19      22.9816      0.00000
     20      23.4800      0.00000
     21      23.9433      0.00000
     22      24.1505      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6738      2.00000
      2      -4.6836      2.00000
      3      -3.1706      2.00000
      4      -1.7944      2.00000
      5       1.8810      2.00000
      6       2.5195      2.00000
      7       3.1946      2.00000
      8       4.4725      2.00000
      9       5.3563      2.00000
     10       9.6126      2.00000
     11      10.3085      2.00000
     12      10.3846      2.00000
     13      11.6222      2.00000
     14      13.1658      2.00000
     15      13.5921      2.00000
     16      14.9721      2.00000
     17      16.9620      1.99991
     18      19.0036      0.00000
     19      20.9239      0.00000
     20      22.9975      0.00000
     21      24.3700      0.00000
     22      24.7127      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.3210      2.00000
      2      -4.3251      2.00000
      3      -3.6472      2.00000
      4       0.7128      2.00000
      5       1.8306      2.00000
      6       2.2439      2.00000
      7       2.9047      2.00000
      8       3.6712      2.00000
      9       4.9757      2.00000
     10       5.7106      2.00000
     11       5.8271      2.00000
     12       6.8340      2.00000
     13       8.6738      2.00000
     14      11.7240      2.00000
     15      12.4121      2.00000
     16      16.6318      2.00000
     17      18.0188      0.00000
     18      18.2876      0.00000
     19      22.1029      0.00000
     20      25.1455      0.00000
     21      25.3996      0.00000
     22      27.5717      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3096      2.00000
      2      -3.8816      2.00000
      3      -3.2079      2.00000
      4      -1.6601      2.00000
      5      -0.4610      2.00000
      6       1.2371      2.00000
      7       3.2248      2.00000
      8       4.5717      2.00000
      9       4.6361      2.00000
     10       5.2773      2.00000
     11       5.6796      2.00000
     12       5.9802      2.00000
     13      10.4016      2.00000
     14      12.9587      2.00000
     15      16.7327      2.00000
     16      18.0306      0.00000
     17      19.3520      0.00000
     18      19.6587      0.00000
     19      21.5078      0.00000
     20      25.8191      0.00000
     21      26.0221      0.00000
     22      26.4206      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.2609      2.00000
      2      -5.0043      2.00000
      3      -3.9379      2.00000
      4      -1.8881      2.00000
      5      -0.3448      2.00000
      6       1.7417      2.00000
      7       3.2072      2.00000
      8       3.6317      2.00000
      9       4.0755      2.00000
     10       5.1745      2.00000
     11       7.1696      2.00000
     12       8.1663      2.00000
     13      11.3865      2.00000
     14      13.1356      2.00000
     15      14.2946      2.00000
     16      17.4528      0.00248
     17      18.1659      0.00000
     18      21.0922      0.00000
     19      21.7827      0.00000
     20      23.4313      0.00000
     21      24.4857      0.00000
     22      26.7478      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.9751      2.00000
      2      -4.3426      2.00000
      3      -3.7302      2.00000
      4      -1.6765      2.00000
      5       2.2732      2.00000
      6       2.5492      2.00000
      7       3.0436      2.00000
      8       3.3781      2.00000
      9       6.2017      2.00000
     10       6.9493      2.00000
     11       6.9956      2.00000
     12       7.0359      2.00000
     13       8.3629      2.00000
     14      10.6315      2.00000
     15      14.1277      2.00000
     16      14.9953      2.00000
     17      17.4219      0.00962
     18      17.6012      0.00000
     19      21.0401      0.00000
     20      24.2267      0.00000
     21      25.5949      0.00000
     22      27.5289      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.0223      2.00000
      2      -6.6327      2.00000
      3      -3.3111      2.00000
      4       0.5083      2.00000
      5       1.9742      2.00000
      6       2.5035      2.00000
      7       3.1242      2.00000
      8       4.0235      2.00000
      9       4.7519      2.00000
     10       4.8452      2.00000
     11       6.6416      2.00000
     12       8.0032      2.00000
     13       8.3913      2.00000
     14      12.4432      2.00000
     15      13.2344      2.00000
     16      15.4032      2.00000
     17      17.7655      0.00000
     18      19.7147      0.00000
     19      21.2159      0.00000
     20      23.2009      0.00000
     21      24.3114      0.00000
     22      27.1822      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.9769      2.00000
      2      -5.8592      2.00000
      3      -2.1535      2.00000
      4      -1.3950      2.00000
      5      -0.9769      2.00000
      6      -0.5763      2.00000
      7       2.4831      2.00000
      8       2.6478      2.00000
      9       6.2752      2.00000
     10       6.7664      2.00000
     11       7.2987      2.00000
     12       7.9521      2.00000
     13      11.8863      2.00000
     14      12.9122      2.00000
     15      16.1426      2.00000
     16      17.2303      1.09538
     17      17.7944      0.00000
     18      18.1456      0.00000
     19      20.3509      0.00000
     20      24.3574      0.00000
     21      24.8692      0.00000
     22      25.2236      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.0805      2.00000
      2      -4.4349      2.00000
      3      -4.2943      2.00000
      4      -3.6449      2.00000
      5      -1.7900      2.00000
      6       0.8849      2.00000
      7       2.1473      2.00000
      8       5.1275      2.00000
      9       5.5847      2.00000
     10       7.3531      2.00000
     11       8.2323      2.00000
     12       8.4991      2.00000
     13      11.8697      2.00000
     14      13.8042      2.00000
     15      14.2406      2.00000
     16      16.2829      2.00000
     17      16.7346      2.00000
     18      17.4763      0.00079
     19      22.4700      0.00000
     20      22.8699      0.00000
     21      23.1682      0.00000
     22      25.3417      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.7244      2.00000
      2      -6.1318      2.00000
      3      -4.1270      2.00000
      4      -0.3309      2.00000
      5       0.2611      2.00000
      6       0.6805      2.00000
      7       5.3948      2.00000
      8       5.6975      2.00000
      9       6.1500      2.00000
     10       6.5142      2.00000
     11       7.5778      2.00000
     12       8.4180      2.00000
     13       8.7113      2.00000
     14       9.7583      2.00000
     15      12.5117      2.00000
     16      13.4482      2.00000
     17      19.2666      0.00000
     18      19.7156      0.00000
     19      20.8112      0.00000
     20      21.2568      0.00000
     21      24.7847      0.00000
     22      26.5266      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1104      2.00000
      2      -4.7980      2.00000
      3      -2.1585      2.00000
      4      -1.6865      2.00000
      5       1.7309      2.00000
      6       1.7533      2.00000
      7       3.4910      2.00000
      8       3.5716      2.00000
      9       4.0080      2.00000
     10       5.6237      2.00000
     11       5.7458      2.00000
     12       9.9294      2.00000
     13      11.3180      2.00000
     14      11.3666      2.00000
     15      13.1879      2.00000
     16      14.5705      2.00000
     17      17.2377      1.01269
     18      20.6084      0.00000
     19      20.8800      0.00000
     20      23.2643      0.00000
     21      23.6136      0.00000
     22      27.1403      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.2124      2.00000
      2      -3.7316      2.00000
      3      -2.7155      2.00000
      4      -0.5725      2.00000
      5       0.0342      2.00000
      6       0.1436      2.00000
      7       0.4634      2.00000
      8       0.6585      2.00000
      9       4.3282      2.00000
     10       6.7179      2.00000
     11       8.3546      2.00000
     12       9.9937      2.00000
     13      12.7255      2.00000
     14      13.3860      2.00000
     15      16.8185      2.00000
     16      17.2117      1.29850
     17      18.1004      0.00000
     18      18.1960      0.00000
     19      21.1551      0.00000
     20      22.2586      0.00000
     21      23.1178      0.00000
     22      25.0838      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.8608      2.00000
      2      -5.1643      2.00000
      3      -3.0001      2.00000
      4      -1.5645      2.00000
      5      -1.3795      2.00000
      6      -1.2509      2.00000
      7       3.0343      2.00000
      8       3.3907      2.00000
      9       5.1273      2.00000
     10       5.4944      2.00000
     11       9.6228      2.00000
     12       9.6517      2.00000
     13      12.9642      2.00000
     14      13.6575      2.00000
     15      14.5608      2.00000
     16      15.7123      2.00000
     17      17.0566      1.99005
     18      19.4328      0.00000
     19      20.9479      0.00000
     20      22.8609      0.00000
     21      23.4142      0.00000
     22      24.7995      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6691      2.00000
      2      -4.5491      2.00000
      3      -3.3083      2.00000
      4      -2.2246      2.00000
      5      -0.1633      2.00000
      6       1.9052      2.00000
      7       2.9037      2.00000
      8       6.1293      2.00000
      9       6.9298      2.00000
     10       7.3001      2.00000
     11       7.6572      2.00000
     12       8.0264      2.00000
     13       9.4407      2.00000
     14      11.1665      2.00000
     15      11.6735      2.00000
     16      12.3230      2.00000
     17      17.1978      1.43833
     18      21.9372      0.00000
     19      22.7918      0.00000
     20      23.2103      0.00000
     21      24.5862      0.00000
     22      24.7580      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6819      2.00000
      2      -3.1068      2.00000
      3      -1.7322      2.00000
      4      -1.3490      2.00000
      5      -0.4595      2.00000
      6       1.2232      2.00000
      7       3.4959      2.00000
      8       3.9703      2.00000
      9       5.1880      2.00000
     10       5.3351      2.00000
     11       6.4816      2.00000
     12       7.7205      2.00000
     13      10.3721      2.00000
     14      11.9949      2.00000
     15      12.0347      2.00000
     16      15.2643      2.00000
     17      17.3115      0.30430
     18      20.3388      0.00000
     19      21.8863      0.00000
     20      24.6443      0.00000
     21      25.6419      0.00000
     22      27.3484      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.7167      2.00000
      2      -3.4018      2.00000
      3      -1.8764      2.00000
      4      -1.2182      2.00000
      5      -0.6065      2.00000
      6       1.3152      2.00000
      7       2.0471      2.00000
      8       2.3747      2.00000
      9       2.6073      2.00000
     10       4.1920      2.00000
     11       7.7668      2.00000
     12       8.9409      2.00000
     13      10.5718      2.00000
     14      13.5381      2.00000
     15      16.7657      2.00000
     16      18.4780      0.00000
     17      18.6029      0.00000
     18      21.7531      0.00000
     19      22.6215      0.00000
     20      23.2434      0.00000
     21      23.6452      0.00000
     22      26.2506      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -6.5217      2.00000
      2      -5.4850      2.00000
      3      -3.1183      2.00000
      4      -0.0945      2.00000
      5       0.6257      2.00000
      6       1.0067      2.00000
      7       1.6030      2.00000
      8       2.3619      2.00000
      9       2.6065      2.00000
     10       5.3342      2.00000
     11       7.4955      2.00000
     12       9.7790      2.00000
     13      11.8698      2.00000
     14      13.2613      2.00000
     15      14.1387      2.00000
     16      17.3171      0.26809
     17      20.0066      0.00000
     18      20.0327      0.00000
     19      23.4980      0.00000
     20      24.1740      0.00000
     21      24.1787      0.00000
     22      24.2453      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2894      2.00000
      2      -3.7242      2.00000
      3      -2.5093      2.00000
      4      -1.4989      2.00000
      5      -0.5956      2.00000
      6       0.7164      2.00000
      7       4.4089      2.00000
      8       4.9548      2.00000
      9       6.2856      2.00000
     10       6.7358      2.00000
     11       7.5364      2.00000
     12       7.5852      2.00000
     13       8.5215      2.00000
     14       9.3398      2.00000
     15      13.8172      2.00000
     16      14.9470      2.00000
     17      16.8070      2.00000
     18      19.3129      0.00000
     19      21.8356      0.00000
     20      24.0324      0.00000
     21      27.7519      0.00000
     22      28.6194      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
  9.155  12.150  -0.000   0.000  -0.002  -0.001  -0.000   0.006
 12.150  16.123  -0.000   0.000  -0.002  -0.002  -0.000   0.008
 -0.000  -0.000  -3.389  -0.001  -0.002   6.622   0.003   0.004
  0.000   0.000  -0.001  -3.386   0.003   0.003   6.616  -0.005
 -0.002  -0.002  -0.002   0.003  -3.392   0.004  -0.005   6.629
 -0.001  -0.002   6.622   0.003   0.004 -15.015  -0.007  -0.007
 -0.000  -0.000   0.003   6.616  -0.005  -0.007 -15.005   0.008
  0.006   0.008   0.004  -0.005   6.629  -0.007   0.008 -15.031
 total augmentation occupancy for first ion, spin component:           1
 10.074  -4.959   0.312   0.016  -0.123   0.050   0.005  -0.029
 -4.959   2.624  -0.180  -0.009   0.093  -0.027  -0.004   0.019
  0.312  -0.180   1.890  -0.068   0.014   0.171  -0.003   0.006
  0.016  -0.009  -0.068   1.750  -0.086  -0.003   0.135  -0.017
 -0.123   0.093   0.014  -0.086   1.783   0.006  -0.018   0.182
  0.050  -0.027   0.171  -0.003   0.006   0.019   0.001   0.001
  0.005  -0.004  -0.003   0.135  -0.018   0.001   0.016  -0.002
 -0.029   0.019   0.006  -0.017   0.182   0.001  -0.002   0.021


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


    CHARGE:  cpu time    0.0309: real time    0.0309
    FORLOC:  cpu time    0.0013: real time    0.0013
    FORNL :  cpu time    0.0815: real time    0.0815
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0169: real time    0.0169
    FORHAR:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0005: real time    0.0005
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   162.51357   162.51357   162.51357
  Ewald    -488.44584  -510.43310  -590.19576    51.67559    24.17909   -93.34237
  Hartree    23.53347    23.95118    19.08086    11.84785     6.71762   -16.54599
  E(xc)    -129.42675  -129.74554  -130.04581     0.14822     0.21436    -0.30941
  Local     -44.18149   -26.61692    48.17682   -55.79136   -25.99245    97.09112
  n-local   -27.81768   -36.20823   -40.46940     0.67375     0.61243    -0.28299
  augment    -3.86897    -3.82080    -3.69601    -0.07076    -0.02030     0.10321
  Kinetic   513.69616   578.39263   635.45554   -10.64351    -2.40424    16.17701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.00248    58.03281   100.81981    -2.16022     3.30650     2.89058
  in kB     297.27647  2874.11186  4993.16470  -106.98648   163.75655   143.15788
  external pressure =     2721.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       32.35
      direct lattice vectors                 reciprocal lattice vectors
    -0.847391729  2.941810492  1.191074460    -0.051082998  0.267517651  0.142498613
     3.665807395  1.171194211 -0.884602931     0.220588766  0.098386910 -0.086065609
    -1.198392875  0.874662924 -2.071636109    -0.123562783  0.111795740 -0.364030946

  length of vectors
     3.284962721  3.948716510  2.548108491     0.307377652  0.256411148  0.400355565


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.118E+02 0.213E+02 0.442E+00   0.137E+02 -.219E+02 -.549E+00   -.197E+01 0.562E+00 0.107E+00   0.278E-03 -.525E-04 -.172E-04
   0.118E+02 -.213E+02 -.442E+00   -.137E+02 0.219E+02 0.549E+00   0.197E+01 -.562E+00 -.107E+00   -.278E-03 0.525E-04 0.172E-04
   -.118E+02 0.213E+02 0.442E+00   0.137E+02 -.219E+02 -.549E+00   -.197E+01 0.562E+00 0.107E+00   0.278E-03 -.525E-04 -.172E-04
   0.118E+02 -.213E+02 -.442E+00   -.137E+02 0.219E+02 0.549E+00   0.197E+01 -.562E+00 -.107E+00   -.278E-03 0.525E-04 0.172E-04
   -.118E+02 0.213E+02 0.442E+00   0.137E+02 -.219E+02 -.549E+00   -.197E+01 0.562E+00 0.107E+00   0.278E-03 -.525E-04 -.172E-04
   0.118E+02 -.213E+02 -.442E+00   -.137E+02 0.219E+02 0.549E+00   0.197E+01 -.562E+00 -.107E+00   -.278E-03 0.525E-04 0.172E-04
   -.118E+02 0.213E+02 0.442E+00   0.137E+02 -.219E+02 -.549E+00   -.197E+01 0.562E+00 0.107E+00   0.278E-03 -.525E-04 -.172E-04
   0.118E+02 -.213E+02 -.442E+00   -.137E+02 0.219E+02 0.549E+00   0.197E+01 -.562E+00 -.107E+00   -.278E-03 0.525E-04 0.172E-04
 -----------------------------------------------------------------------------------------------
   0.459E-12 -.618E-12 0.944E-12   -.142E-13 -.355E-14 -.966E-14   0.666E-15 -.444E-15 0.416E-16   0.174E-14 -.132E-13 0.254E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.34839      1.05317     -1.25633        -0.001506     -0.005769      0.000249
     -0.03999      2.31533     -1.69788         0.001506      0.005769     -0.000249
      2.08371      1.20143     -0.66282        -0.001506     -0.005769      0.000249
      2.39211      2.46359     -1.10437         0.001506      0.005769     -0.000249
     -0.17289      2.08674      0.37502        -0.001506     -0.005769      0.000249
      0.13551      3.34890     -0.06653         0.001506      0.005769     -0.000249
      1.06082      3.10967     -1.10310        -0.001506     -0.005769      0.000249
      1.36922      4.37183     -1.54465         0.001506      0.005769     -0.000249
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.16832743 eV

  energy  without entropy=      -49.15751972  energy(sigma->0) =      -49.16292357
 
 d Force = 0.1473954E-04[-0.303E-06, 0.298E-04]  d Energy = 0.1501290E-04-0.273E-06
 d Force = 0.2212379E-01[ 0.221E-01, 0.221E-01]  d Ewald  = 0.2212379E-01-0.765E-09


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


    POTLOK:  cpu time    0.0175: real time    0.0175


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.4521: real time    1.4521
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    45783. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2371. kBytes
   fftplans  :       2603. kBytes
   grid      :       4286. kBytes
   one-center:         24. kBytes
   wavefun   :       6499. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       31.044
                            User time (sec):       30.668
                          System time (sec):        0.376
                         Elapsed time (sec):       31.425
  
                   Maximum memory used (kb):      127512.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        38803
                          Major page faults:            0
                 Voluntary context switches:          595
