 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.05.28  09:57:51
 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 1.32   6 1.37   2 1.53   8 1.65   7 1.83   7 1.83
   2  0.375  0.375  0.875-   3 1.32   5 1.37   1 1.53   7 1.65   8 1.83   8 1.83
   3  0.125  0.625  0.125-   2 1.32   8 1.37   4 1.53   6 1.65   5 1.83   5 1.83
   4  0.375  0.875  0.375-   1 1.32   7 1.37   3 1.53   5 1.65   6 1.83   6 1.83
   5  0.625  0.125  0.125-   8 1.32   2 1.37   6 1.53   4 1.65   3 1.83   3 1.83
   6  0.875  0.375  0.375-   7 1.32   1 1.37   5 1.53   3 1.65   4 1.83   4 1.83
   7  0.625  0.625  0.625-   6 1.32   4 1.37   8 1.53   2 1.65   1 1.83   1 1.83
   8  0.875  0.875  0.875-   5 1.32   3 1.37   7 1.53   1 1.65   2 1.83   2 1.83
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.3983840622
 B/A-ratio  =     2.2382880488
 C/A-ratio  =     2.8427079673
 COS(alpha) =     0.0024855552
 COS(beta)  =     0.5000520724
 COS(gamma) =     0.8557147110
  
  Lattice vectors:
  
 A1 = (   2.9128698226,  -0.4972394013,   1.6783791611)
 A2 = (   6.1760973435,  -4.2767585588,   1.1937126357)
 A3 = (   4.2299117498,   7.3550694339,   4.6193346309)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.3983840622
 B/A-ratio  =     1.0902031858
 C/A-ratio  =     1.2606513380
 COS(alpha) =     0.0058342573
 COS(beta)  =     0.6302345480
 COS(gamma) =     0.7627761507
  
  Lattice vectors:
  
 A1 = (   2.9128698226,  -0.4972394013,   1.6783791611)
 A2 = (   2.0791700098,  -2.7822539408,   1.2894242694)
 A3 = (   3.2990133860,   2.6802695002,   0.5355765206)
 
   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       =     3.3983840622
 B/A-ratio  =     1.0902031858
 C/A-ratio  =     1.2606513380
 COS(alpha) =     0.0058342573
 COS(beta)  =     0.6302345480
 COS(gamma) =     0.7627761507
  
  Lattice vectors:
  
 A1 = (   2.9128698226,  -0.4972394013,   1.6783791611)
 A2 = (   2.0791700098,  -2.7822539408,   1.2894242694)
 A3 = (   3.2990133860,   2.6802695002,   0.5355765206)
 
   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       =     3.3983840622
 B/A-ratio  =     1.0902031858
 C/A-ratio  =     1.2606513380
 COS(alpha) =     0.0058342573
 COS(beta)  =     0.6302345480
 COS(gamma) =     0.7627761507
  
  Lattice vectors:
  
 A1 = (   2.9128698226,  -0.4972394013,   1.6783791611)
 A2 = (   2.0791700098,  -2.7822539408,   1.2894242694)
 A3 = (   3.2990133860,   2.6802695002,   0.5355765206)
 
   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 :       8.7896

  direct lattice vectors                    reciprocal lattice vectors
     2.912869823 -0.497239401  1.678379161    -0.562721196  0.357270008  1.678275316
     2.079170010 -2.782253941  1.289424269     0.542095063 -0.452456812 -1.074865409
     3.299013386  2.680269500  0.535576521     0.458326662 -0.030295843 -0.804413104

  length of vectors
     3.398384062  3.704929131  4.284177415     1.805797618  1.286048161  0.926316150

  position of ions in fractional coordinates (direct lattice)
     0.625000000  0.750000000  0.500000000
     0.875000000  0.250000000  0.500000000

  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)
     0.046819783  0.048983141 -0.066745100     0.250000000 -0.000000000 -0.000000000
     0.052134299 -0.027583681  0.050300839    -0.000000000  0.250000000  0.000000000
     0.010471050 -0.052770121 -0.033806538    -0.000000000 -0.000000000  0.250000000

  Length of vectors
     0.095112294  0.077517863  0.063539048

  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
  0.054713 -0.015685 -0.025125      2.000000
  0.101532  0.033298 -0.091870      2.000000
 -0.038927 -0.113652  0.108365      2.000000
  0.007893 -0.064668  0.041620      2.000000
  0.106847 -0.043269  0.025175      2.000000
  0.153667  0.005714 -0.041570      2.000000
  0.013207 -0.141235  0.158666      2.000000
  0.060027 -0.092252  0.091921      2.000000
 -0.049556  0.039482 -0.125727      2.000000
 -0.002736  0.088465 -0.192472      2.000000
 -0.143196 -0.058484  0.007763      2.000000
 -0.096376 -0.009501 -0.058982      2.000000
  0.002578  0.011898 -0.075426      2.000000
  0.049398  0.060881 -0.142171      2.000000
 -0.091061 -0.086068  0.058064      2.000000
 -0.044242 -0.037085 -0.008681      2.000000
  0.065184 -0.068455 -0.058932      2.000000
  0.112003 -0.019472 -0.125677      2.000000
 -0.028456 -0.166422  0.074558      2.000000
  0.018364 -0.117439  0.007813      2.000000
  0.117318 -0.096039 -0.008631      2.000000
  0.164138 -0.047056 -0.075376      2.000000
  0.023678 -0.194005  0.124859      2.000000
  0.070498 -0.145022  0.058114      2.000000
 -0.039085 -0.013288 -0.159534      2.000000
  0.007735  0.035695 -0.226279      2.000000
 -0.132725 -0.111254 -0.026043      2.000000
 -0.085905 -0.062271 -0.092789      2.000000
  0.013049 -0.040872 -0.109233      2.000000
  0.059869  0.008111 -0.175978      2.000000
 -0.080590 -0.138838  0.024257      2.000000
 -0.033770 -0.089855 -0.042488      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 =  21504
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   7416
   dimension x,y,z NGX =    24 NGY =   28 NGZ =   32
   dimension x,y,z NGXF=    48 NGYF=   56 NGZF=   64
   support grid    NGXF=    48 NGYF=   56 NGZF=   64
   ions per type =               8
   NGX,Y,Z   is equivalent  to a cutoff of  14.43, 13.70, 13.48 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  28.85, 27.39, 26.96 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.   5.52  6.79  7.88*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=  -0.175E-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.               =       4.39        29.66
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.586528  2.998104 34.246851  2.517073
  Thomas-Fermi vector in A             =   2.685826
 
 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 :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.05471257 -0.01568533 -0.02512540       0.031
   0.10153235  0.03329781 -0.09187050       0.031
  -0.03892700 -0.11365161  0.10836480       0.031
   0.00789278 -0.06466847  0.04161970       0.031
   0.10684687 -0.04326901  0.02517544       0.031
   0.15366665  0.00571413 -0.04156966       0.031
   0.01320730 -0.14123529  0.15866564       0.031
   0.06002708 -0.09225215  0.09192054       0.031
  -0.04955603  0.03948203 -0.12572708       0.031
  -0.00273625  0.08846517 -0.19247218       0.031
  -0.14319560 -0.05848425  0.00776312       0.031
  -0.09637582 -0.00950111 -0.05898198       0.031
   0.00257827  0.01189835 -0.07542624       0.031
   0.04939805  0.06088149 -0.14217134       0.031
  -0.09106130 -0.08606793  0.05806396       0.031
  -0.04424152 -0.03708479 -0.00868114       0.031
   0.06518362 -0.06845545 -0.05893194       0.031
   0.11200340 -0.01947231 -0.12567704       0.031
  -0.02845595 -0.16642173  0.07455826       0.031
   0.01836383 -0.11743859  0.00781316       0.031
   0.11731792 -0.09603913 -0.00863110       0.031
   0.16413770 -0.04705599 -0.07537620       0.031
   0.02367835 -0.19400541  0.12485910       0.031
   0.07049813 -0.14502227  0.05811400       0.031
  -0.03908498 -0.01328809 -0.15953362       0.031
   0.00773480  0.03569505 -0.22627871       0.031
  -0.13272455 -0.11125437 -0.02604342       0.031
  -0.08590477 -0.06227123 -0.09278852       0.031
   0.01304932 -0.04087177 -0.10923278       0.031
   0.05986910  0.00811137 -0.17597788       0.031
  -0.08059025 -0.13883805  0.02425742       0.031
  -0.03377047 -0.08985491 -0.04248768       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):
   0.83530195 -1.95261111 -1.31524815
   2.15554817 -2.57555357 -1.78269875
   2.11655802 -0.56009093  0.60546428
   3.43680423 -1.18303339  0.13801367
   1.66900177  0.33240343 -0.92629326
   2.98924798 -0.29053903 -1.39374386
   3.30061553 -1.55735615 -1.16862652
   4.62086174 -2.18029861 -1.63607712
 


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


 k-point   1 :   0.1250 0.1250 0.1250  plane waves:    1174
 k-point   2 :   0.3750 0.1250 0.1250  plane waves:    1168
 k-point   3 :  -0.3750 0.1250 0.1250  plane waves:    1172
 k-point   4 :  -0.1250 0.1250 0.1250  plane waves:    1172
 k-point   5 :   0.1250 0.3750 0.1250  plane waves:    1172
 k-point   6 :   0.3750 0.3750 0.1250  plane waves:    1175
 k-point   7 :  -0.3750 0.3750 0.1250  plane waves:    1169
 k-point   8 :  -0.1250 0.3750 0.1250  plane waves:    1183
 k-point   9 :   0.1250-0.3750 0.1250  plane waves:    1176
 k-point  10 :   0.3750-0.3750 0.1250  plane waves:    1163
 k-point  11 :  -0.3750-0.3750 0.1250  plane waves:    1176
 k-point  12 :  -0.1250-0.3750 0.1250  plane waves:    1182
 k-point  13 :   0.1250-0.1250 0.1250  plane waves:    1166
 k-point  14 :   0.3750-0.1250 0.1250  plane waves:    1166
 k-point  15 :  -0.3750-0.1250 0.1250  plane waves:    1167
 k-point  16 :  -0.1250-0.1250 0.1250  plane waves:    1171
 k-point  17 :   0.1250 0.1250 0.3750  plane waves:    1174
 k-point  18 :   0.3750 0.1250 0.3750  plane waves:    1181
 k-point  19 :  -0.3750 0.1250 0.3750  plane waves:    1171
 k-point  20 :  -0.1250 0.1250 0.3750  plane waves:    1171
 k-point  21 :   0.1250 0.3750 0.3750  plane waves:    1172
 k-point  22 :   0.3750 0.3750 0.3750  plane waves:    1182
 k-point  23 :  -0.3750 0.3750 0.3750  plane waves:    1171
 k-point  24 :  -0.1250 0.3750 0.3750  plane waves:    1175
 k-point  25 :   0.1250-0.3750 0.3750  plane waves:    1179
 k-point  26 :   0.3750-0.3750 0.3750  plane waves:    1162
 k-point  27 :  -0.3750-0.3750 0.3750  plane waves:    1169
 k-point  28 :  -0.1250-0.3750 0.3750  plane waves:    1175
 k-point  29 :   0.1250-0.1250 0.3750  plane waves:    1184
 k-point  30 :   0.3750-0.1250 0.3750  plane waves:    1168
 k-point  31 :  -0.3750-0.1250 0.3750  plane waves:    1171
 k-point  32 :  -0.1250-0.1250 0.3750  plane waves:    1184

 maximum and minimum number of plane-waves per node :      1184     1162

 maximum number of plane-waves:      1184
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    7   IZMAX=    7
   IXMIN=   -5   IYMIN=   -7   IZMIN=   -8


 serial   3D FFT for wavefunctions

 total amount of memory used by VASP MPI-rank0    47771. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2576. kBytes
   fftplans  :       3058. kBytes
   grid      :       5085. kBytes
   one-center:         24. kBytes
   wavefun   :       7028. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 13   NGZ = 15
  (NGX  = 48   NGY  = 56   NGZ  = 64)
  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         3495 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.541
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 2x 3x 3

    FEWALD:  cpu time    0.0013: real time    0.0013


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


    POTLOK:  cpu time    0.0455: real time    0.0455
    SETDIJ:  cpu time    0.0052: real time    0.0052
     EDDAV:  cpu time    0.9912: real time    0.9915
       DOS:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    1.0441: real time    1.0445

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1137576E+03  (-0.1956449E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1508.91019654
  -Hartree energ DENC   =       -55.68242493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.67036618
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00421722
  eigenvalues    EBANDS =       239.50323819
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       113.75759852 eV

  energy without entropy =      113.76181574  energy(sigma->0) =      113.75970713


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




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


     EDDAV:  cpu time    0.7242: real time    0.7244
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7248: real time    0.7250

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.1603811E+03  (-0.1494663E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1508.91019654
  -Hartree energ DENC   =       -55.68242493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.67036618
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00730626
  eigenvalues    EBANDS =        79.12521031
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.62351841 eV

  energy without entropy =      -46.61621214  energy(sigma->0) =      -46.61986527


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




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


     EDDAV:  cpu time    0.6684: real time    0.6687
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6691: real time    0.6694

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.6123247E+01  (-0.5932628E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1508.91019654
  -Hartree energ DENC   =       -55.68242493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.67036618
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00872527
  eigenvalues    EBANDS =        73.00338214
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -52.74676558 eV

  energy without entropy =      -52.73804031  energy(sigma->0) =      -52.74240294


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




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


     EDDAV:  cpu time    0.6406: real time    0.6409
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6413: real time    0.6416

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.8441364E-01  (-0.8406748E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1508.91019654
  -Hartree energ DENC   =       -55.68242493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.67036618
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00924529
  eigenvalues    EBANDS =        72.91948853
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -52.83117921 eV

  energy without entropy =      -52.82193392  energy(sigma->0) =      -52.82655657


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




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


     EDDAV:  cpu time    0.7021: real time    0.7026
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7567: real time    0.7572

 eigenvalue-minimisations  :  1876
 total energy-change (2. order) :-0.2042076E-02  (-0.2040925E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.9509796 magnetization 

 Broyden mixing:
  rms(total) = 0.14410E+01    rms(broyden)= 0.14409E+01
  rms(prec ) = 0.26741E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1508.91019654
  -Hartree energ DENC   =       -55.68242493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.67036618
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00927622
  eigenvalues    EBANDS =        72.91747737
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -52.83322129 eV

  energy without entropy =      -52.82394507  energy(sigma->0) =      -52.82858318


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




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


    POTLOK:  cpu time    0.0286: real time    0.0286
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.6042: real time    0.6044
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0552: real time    0.0553
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6931: real time    0.6934

 eigenvalue-minimisations  :  1570
 total energy-change (2. order) : 0.3370772E+01  (-0.2840514E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.9067267 magnetization 

 Broyden mixing:
  rms(total) = 0.83556E+00    rms(broyden)= 0.83556E+00
  rms(prec ) = 0.13763E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1640
  2.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1508.91019654
  -Hartree energ DENC   =       -72.63516233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.05966812
  PAW double counting   =      1799.12383552    -1804.43492228
  entropy T*S    EENTRO =        -0.01112031
  eigenvalues    EBANDS =        92.60936874
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.46244976 eV

  energy without entropy =      -49.45132945  energy(sigma->0) =      -49.45688961


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




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


    POTLOK:  cpu time    0.0287: real time    0.0288
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.6250: real time    0.6250
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0557: real time    0.0558
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7145: real time    0.7146

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) : 0.8951088E+00  (-0.2384901E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8690615 magnetization 

 Broyden mixing:
  rms(total) = 0.25385E+00    rms(broyden)= 0.25383E+00
  rms(prec ) = 0.28878E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2907
  1.8539  2.7274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1508.91019654
  -Hartree energ DENC   =       -91.07855608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       119.62331366
  PAW double counting   =      3481.26308157    -3487.23027916
  entropy T*S    EENTRO =        -0.00968015
  eigenvalues    EBANDS =       111.03889644
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.56734095 eV

  energy without entropy =      -48.55766080  energy(sigma->0) =      -48.56250087


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




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


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    1.0272: real time    1.0279
       DOS:  cpu time    0.0007: real time    0.0006
    CHARGE:  cpu time    0.0528: real time    0.0529
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1141: real time    1.1149

 eigenvalue-minimisations  :  1684
 total energy-change (2. order) :-0.3853360E-02  (-0.1184653E-01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8681292 magnetization 

 Broyden mixing:
  rms(total) = 0.22357E-01    rms(broyden)= 0.22345E-01
  rms(prec ) = 0.34229E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8032
  1.2500  2.3973  1.7622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1508.91019654
  -Hartree energ DENC   =       -91.43729295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       119.70599557
  PAW double counting   =      4268.39885554    -4274.29237894
  entropy T*S    EENTRO =        -0.01001367
  eigenvalues    EBANDS =       111.23775737
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.57119431 eV

  energy without entropy =      -48.56118064  energy(sigma->0) =      -48.56618747


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




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


    POTLOK:  cpu time    0.0329: real time    0.0333
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    1.2143: real time    1.2143
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0925: real time    0.0925
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.3491: real time    1.3495

 eigenvalue-minimisations  :  1828
 total energy-change (2. order) : 0.3112659E-03  (-0.2621186E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8679355 magnetization 

 Broyden mixing:
  rms(total) = 0.10534E-01    rms(broyden)= 0.10533E-01
  rms(prec ) = 0.14327E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9003
  1.0248  1.7840  2.3962  2.3962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1508.91019654
  -Hartree energ DENC   =       -91.49189346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       119.70522800
  PAW double counting   =      4208.97430337    -4214.86608164
  entropy T*S    EENTRO =        -0.00999099
  eigenvalues    EBANDS =       111.29166891
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.57088304 eV

  energy without entropy =      -48.56089205  energy(sigma->0) =      -48.56588755


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




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


    POTLOK:  cpu time    0.0460: real time    0.0460
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    1.1189: real time    1.1192
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0931: real time    0.0931
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2666: real time    1.2670

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) :-0.5842497E-04  (-0.2345329E-04)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8679519 magnetization 

 Broyden mixing:
  rms(total) = 0.17348E-02    rms(broyden)= 0.17346E-02
  rms(prec ) = 0.27235E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7793
  2.4424  2.4424  1.7616  1.0185  1.2318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1508.91019654
  -Hartree energ DENC   =       -91.49607109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       119.70620016
  PAW double counting   =      4226.23689616    -4232.11526387
  entropy T*S    EENTRO =        -0.00998273
  eigenvalues    EBANDS =       111.28139712
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.57094147 eV

  energy without entropy =      -48.56095874  energy(sigma->0) =      -48.56595010


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




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


    POTLOK:  cpu time    0.0461: real time    0.0461
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    1.1165: real time    1.1167
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0923: real time    0.0923
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2639

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6938044E-06  (-0.1046625E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8679691 magnetization 

 Broyden mixing:
  rms(total) = 0.83166E-03    rms(broyden)= 0.83164E-03
  rms(prec ) = 0.12093E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8283
  2.6842  2.4758  2.0370  1.7506  0.9997  1.0226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1508.91019654
  -Hartree energ DENC   =       -91.48945376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       119.70603576
  PAW double counting   =      4224.87534777    -4230.75329192
  entropy T*S    EENTRO =        -0.00998652
  eigenvalues    EBANDS =       111.27452374
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.57094216 eV

  energy without entropy =      -48.56095564  energy(sigma->0) =      -48.56594890


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




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


    POTLOK:  cpu time    0.0456: real time    0.0456
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    0.8577: real time    0.8581
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0922: real time    0.0922
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.0042: real time    1.0047

 eigenvalue-minimisations  :  1162
 total energy-change (2. order) :-0.1274618E-05  (-0.1113074E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8679665 magnetization 

 Broyden mixing:
  rms(total) = 0.93692E-04    rms(broyden)= 0.93684E-04
  rms(prec ) = 0.13402E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7425
  2.6258  2.3110  2.2264  1.7479  1.0109  1.1378  1.1378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1508.91019654
  -Hartree energ DENC   =       -91.50196928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       119.70722514
  PAW double counting   =      4224.16115113    -4230.03885918
  entropy T*S    EENTRO =        -0.00998860
  eigenvalues    EBANDS =       111.28561457
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.57094343 eV

  energy without entropy =      -48.56095484  energy(sigma->0) =      -48.56594914


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




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


    POTLOK:  cpu time    0.0454: real time    0.0454
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.8003: real time    0.8003
       DOS:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.8533: real time    0.8533

 eigenvalue-minimisations  :  1070
 total energy-change (2. order) : 0.7186850E-07  (-0.6625138E-08)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8679665 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1508.91019654
  -Hartree energ DENC   =       -91.50318358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       119.70732254
  PAW double counting   =      4224.27866155    -4230.15646413
  entropy T*S    EENTRO =        -0.00998867
  eigenvalues    EBANDS =       111.28682616
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.57094336 eV

  energy without entropy =      -48.56095469  energy(sigma->0) =      -48.56594903


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0893       2 -42.0893       3 -42.0893       4 -42.0893       5 -42.0893
       6 -42.0893       7 -42.0893       8 -42.0893
 
 
 
 E-fermi :  16.3478     XC(G=0): -14.6979     alpha+bet :-22.8049

 Fermi energy:        16.3478417944

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4376      2.00000
      2      -6.6617      2.00000
      3      -2.5368      2.00000
      4      -1.9439      2.00000
      5      -0.0294      2.00000
      6       0.1491      2.00000
      7       1.2312      2.00000
      8       3.7831      2.00000
      9       5.0169      2.00000
     10       6.7539      2.00000
     11       7.2439      2.00000
     12       8.1881      2.00000
     13       9.0346      2.00000
     14      10.9811      2.00000
     15      14.1593      2.00000
     16      14.6008      2.00000
     17      16.7031      0.00000
     18      17.8491      0.00000
     19      18.8250      0.00000
     20      19.4471      0.00000
     21      21.3955      0.00000
     22      21.5288      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.6526      2.00000
      2      -5.7816      2.00000
      3      -4.8586      2.00000
      4      -1.6787      2.00000
      5      -0.5254      2.00000
      6       1.0858      2.00000
      7       1.6045      2.00000
      8       3.1667      2.00000
      9       4.1975      2.00000
     10       4.3203      2.00000
     11       5.7160      2.00000
     12       6.6243      2.00000
     13       7.1650      2.00000
     14      10.7344      2.00000
     15      13.0052      2.00000
     16      15.6258      2.00000
     17      15.7080      2.00000
     18      16.6787      0.00000
     19      22.5848      0.00000
     20      23.9277      0.00000
     21      24.0467      0.00000
     22      24.4698      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.9272      2.00000
      2      -6.0954      2.00000
      3      -5.1413      2.00000
      4      -4.1262      2.00000
      5      -0.3491      2.00000
      6       1.2915      2.00000
      7       2.7027      2.00000
      8       4.2674      2.00000
      9       4.6500      2.00000
     10       5.2766      2.00000
     11       6.5533      2.00000
     12       7.3085      2.00000
     13       7.5787      2.00000
     14       8.7799      2.00000
     15      11.8244      2.00000
     16      13.0194      2.00000
     17      17.3158      0.00000
     18      17.5156      0.00000
     19      21.9270      0.00000
     20      22.3487      0.00000
     21      23.6649      0.00000
     22      23.9104      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1965      2.00000
      2      -6.1778      2.00000
      3      -4.5838      2.00000
      4      -1.9584      2.00000
      5      -1.8903      2.00000
      6       2.2958      2.00000
      7       2.7588      2.00000
      8       4.4636      2.00000
      9       5.9154      2.00000
     10       6.1108      2.00000
     11       7.9290      2.00000
     12       8.1097      2.00000
     13       8.1895      2.00000
     14      11.3007      2.00000
     15      13.5415      2.00000
     16      15.3405      2.00000
     17      15.3493      2.00000
     18      16.3600      0.86386
     19      17.8430      0.00000
     20      19.9707      0.00000
     21      21.6237      0.00000
     22      23.0542      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3153      2.00000
      2      -6.6947      2.00000
      3      -6.0390      2.00000
      4      -1.8616      2.00000
      5      -0.8350      2.00000
      6       1.0988      2.00000
      7       2.6061      2.00000
      8       4.6958      2.00000
      9       4.9667      2.00000
     10       5.6115      2.00000
     11       8.4014      2.00000
     12       8.5323      2.00000
     13       9.1348      2.00000
     14      10.9775      2.00000
     15      14.1708      2.00000
     16      15.0810      2.00000
     17      16.2167      1.93639
     18      17.3190      0.00000
     19      20.0569      0.00000
     20      21.8516      0.00000
     21      22.3776      0.00000
     22      22.7102      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1102      2.00000
      2      -6.4353      2.00000
      3      -3.3469      2.00000
      4      -2.2288      2.00000
      5      -1.2332      2.00000
      6       1.2189      2.00000
      7       1.4561      2.00000
      8       1.5620      2.00000
      9       2.0585      2.00000
     10       4.7364      2.00000
     11       4.8779      2.00000
     12       5.5151      2.00000
     13      10.6895      2.00000
     14      11.5694      2.00000
     15      16.7947      0.00000
     16      17.0820      0.00000
     17      17.3023      0.00000
     18      17.9268      0.00000
     19      21.1337      0.00000
     20      22.7095      0.00000
     21      23.2280      0.00000
     22      23.7759      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -7.6701      2.00000
      2      -6.7461      2.00000
      3      -6.3308      2.00000
      4      -2.2081      2.00000
      5      -0.1372      2.00000
      6       0.5239      2.00000
      7       1.0479      2.00000
      8       2.4415      2.00000
      9       3.0907      2.00000
     10       4.4755      2.00000
     11       5.2361      2.00000
     12       7.8764      2.00000
     13       9.5004      2.00000
     14      13.0399      2.00000
     15      13.6432      2.00000
     16      15.7521      2.00000
     17      17.4043      0.00000
     18      19.5754      0.00000
     19      20.5751      0.00000
     20      21.3235      0.00000
     21      21.8836      0.00000
     22      23.1863      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5359      2.00000
      2      -8.0988      2.00000
      3      -4.8913      2.00000
      4      -3.7249      2.00000
      5      -0.2779      2.00000
      6      -0.0962      2.00000
      7       3.4127      2.00000
      8       4.7963      2.00000
      9       7.2042      2.00000
     10       8.5357      2.00000
     11       8.6048      2.00000
     12       8.8522      2.00000
     13       9.1769      2.00000
     14       9.7385      2.00000
     15      10.6873      2.00000
     16      12.9089      2.00000
     17      16.7802      0.00000
     18      19.6039      0.00000
     19      19.7133      0.00000
     20      19.8790      0.00000
     21      22.4489      0.00000
     22      24.6296      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6150      2.00000
      2      -7.8915      2.00000
      3      -4.5128      2.00000
      4      -4.4909      2.00000
      5      -0.7723      2.00000
      6       0.8429      2.00000
      7       3.2543      2.00000
      8       5.2114      2.00000
      9       7.1984      2.00000
     10       7.7325      2.00000
     11       8.5016      2.00000
     12       8.8243      2.00000
     13       9.0904      2.00000
     14      10.3363      2.00000
     15      11.0981      2.00000
     16      12.5849      2.00000
     17      17.1346      0.00000
     18      18.4086      0.00000
     19      19.3666      0.00000
     20      20.8142      0.00000
     21      23.0035      0.00000
     22      23.3222      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -7.3605      2.00000
      2      -6.7656      2.00000
      3      -6.7287      2.00000
      4      -2.2074      2.00000
      5      -0.4833      2.00000
      6       0.8909      2.00000
      7       1.1817      2.00000
      8       3.0979      2.00000
      9       3.2611      2.00000
     10       3.7653      2.00000
     11       5.2852      2.00000
     12       7.7265      2.00000
     13       9.0112      2.00000
     14      13.3791      2.00000
     15      13.9691      2.00000
     16      16.3366      1.12585
     17      16.8979      0.00000
     18      18.8304      0.00000
     19      20.8241      0.00000
     20      21.5264      0.00000
     21      22.0982      0.00000
     22      22.3851      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3151      2.00000
      2      -5.8119      2.00000
      3      -3.2850      2.00000
      4      -2.1694      2.00000
      5      -1.6885      2.00000
      6       0.9077      2.00000
      7       1.3192      2.00000
      8       1.3302      2.00000
      9       1.3806      2.00000
     10       4.9257      2.00000
     11       5.8621      2.00000
     12       6.0688      2.00000
     13      10.0167      2.00000
     14      12.3189      2.00000
     15      17.0402      0.00000
     16      17.1817      0.00000
     17      17.7866      0.00000
     18      18.5348      0.00000
     19      20.5101      0.00000
     20      20.7076      0.00000
     21      22.1656      0.00000
     22      22.9823      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4485      2.00000
      2      -6.5507      2.00000
      3      -5.3394      2.00000
      4      -2.5362      2.00000
      5      -1.8861      2.00000
      6       1.8093      2.00000
      7       3.0580      2.00000
      8       4.7288      2.00000
      9       5.0124      2.00000
     10       5.2814      2.00000
     11       8.2409      2.00000
     12       8.3679      2.00000
     13       9.4223      2.00000
     14      11.2100      2.00000
     15      14.7032      2.00000
     16      14.7764      2.00000
     17      17.1627      0.00000
     18      19.3006      0.00000
     19      19.5832      0.00000
     20      19.7767      0.00000
     21      21.2732      0.00000
     22      22.0576      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2063      2.00000
      2      -6.1523      2.00000
      3      -4.3036      2.00000
      4      -2.4553      2.00000
      5      -1.9478      2.00000
      6       2.5188      2.00000
      7       2.6430      2.00000
      8       4.9671      2.00000
      9       5.7221      2.00000
     10       5.8173      2.00000
     11       8.0630      2.00000
     12       8.1085      2.00000
     13       8.2158      2.00000
     14      12.2949      2.00000
     15      13.5262      2.00000
     16      14.1100      2.00000
     17      15.9534      2.00000
     18      16.4254      0.27284
     19      17.9486      0.00000
     20      19.0091      0.00000
     21      21.4947      0.00000
     22      21.6422      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.8797      2.00000
      2      -6.3337      2.00000
      3      -4.7017      2.00000
      4      -4.4614      2.00000
      5       0.2972      2.00000
      6       1.0786      2.00000
      7       1.9610      2.00000
      8       4.1344      2.00000
      9       4.6379      2.00000
     10       5.6354      2.00000
     11       6.9867      2.00000
     12       7.3702      2.00000
     13       7.4164      2.00000
     14       8.6132      2.00000
     15      12.4850      2.00000
     16      13.3215      2.00000
     17      15.7722      2.00000
     18      17.8571      0.00000
     19      21.6376      0.00000
     20      22.4181      0.00000
     21      22.8751      0.00000
     22      23.7098      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7740      2.00000
      2      -5.1520      2.00000
      3      -4.7235      2.00000
      4      -2.1872      2.00000
      5      -1.6048      2.00000
      6       1.3207      2.00000
      7       2.2374      2.00000
      8       3.6065      2.00000
      9       4.0790      2.00000
     10       4.2186      2.00000
     11       5.5784      2.00000
     12       5.8753      2.00000
     13       7.9481      2.00000
     14      11.0950      2.00000
     15      12.8484      2.00000
     16      15.0596      2.00000
     17      16.2051      1.95650
     18      17.5576      0.00000
     19      22.2749      0.00000
     20      22.2913      0.00000
     21      24.4860      0.00000
     22      25.0419      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4984      2.00000
      2      -6.2920      2.00000
      3      -2.5193      2.00000
      4      -2.3525      2.00000
      5      -0.1576      2.00000
      6      -0.0293      2.00000
      7       1.0623      2.00000
      8       4.1736      2.00000
      9       5.1506      2.00000
     10       6.6336      2.00000
     11       7.6036      2.00000
     12       8.5931      2.00000
     13       8.7569      2.00000
     14      10.3495      2.00000
     15      14.8388      2.00000
     16      15.9471      2.00000
     17      16.6025      0.00032
     18      16.9494      0.00000
     19      19.0193      0.00000
     20      19.0409      0.00000
     21      20.7780      0.00000
     22      21.8138      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4798      2.00000
      2      -8.9822      2.00000
      3      -2.0365      2.00000
      4      -0.4635      2.00000
      5       0.3880      2.00000
      6       0.7004      2.00000
      7       1.4794      2.00000
      8       4.0170      2.00000
      9       4.8303      2.00000
     10       5.5129      2.00000
     11       5.8435      2.00000
     12       8.1679      2.00000
     13       8.6886      2.00000
     14       9.2694      2.00000
     15      16.4388      0.19852
     16      16.6449      0.00003
     17      17.3558      0.00000
     18      17.9825      0.00000
     19      20.4094      0.00000
     20      21.1791      0.00000
     21      21.2509      0.00000
     22      22.2608      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6757      2.00000
      2      -7.5924      2.00000
      3      -4.3078      2.00000
      4      -2.5418      2.00000
      5       0.0832      2.00000
      6       1.6910      2.00000
      7       1.7296      2.00000
      8       3.0104      2.00000
      9       3.0665      2.00000
     10       4.6232      2.00000
     11       4.8696      2.00000
     12       8.2717      2.00000
     13       9.4133      2.00000
     14      10.6863      2.00000
     15      13.3498      2.00000
     16      13.6474      2.00000
     17      16.2861      1.61742
     18      18.3954      0.00000
     19      20.5224      0.00000
     20      22.0585      0.00000
     21      22.9584      0.00000
     22      23.7583      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1210      2.00000
      2      -6.2556      2.00000
      3      -5.4935      2.00000
      4      -5.2525      2.00000
      5      -0.1906      2.00000
      6       0.2899      2.00000
      7       1.9991      2.00000
      8       4.5512      2.00000
      9       6.9096      2.00000
     10       7.3482      2.00000
     11       7.6068      2.00000
     12       7.7942      2.00000
     13       8.2894      2.00000
     14       8.6834      2.00000
     15      10.3661      2.00000
     16      10.4583      2.00000
     17      16.2873      1.60786
     18      20.2599      0.00000
     19      20.6564      0.00000
     20      21.1449      0.00000
     21      23.3006      0.00000
     22      24.4720      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2921      2.00000
      2      -8.5714      2.00000
      3      -4.2023      2.00000
      4      -2.2116      2.00000
      5       1.5934      2.00000
      6       1.8263      2.00000
      7       2.7339      2.00000
      8       4.2035      2.00000
      9       5.0466      2.00000
     10       5.4154      2.00000
     11       7.1492      2.00000
     12       8.5421      2.00000
     13       9.0669      2.00000
     14       9.4245      2.00000
     15      14.0450      2.00000
     16      14.7313      2.00000
     17      15.9750      2.00000
     18      18.6706      0.00000
     19      20.3160      0.00000
     20      20.8206      0.00000
     21      21.1656      0.00000
     22      23.3221      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3066      2.00000
      2      -8.1551      2.00000
      3      -6.0119      2.00000
      4      -3.8819      2.00000
      5       1.3562      2.00000
      6       3.0325      2.00000
      7       3.1651      2.00000
      8       4.6955      2.00000
      9       4.7654      2.00000
     10       5.2299      2.00000
     11       7.5711      2.00000
     12       8.5157      2.00000
     13       9.2335      2.00000
     14       9.9273      2.00000
     15      13.6718      2.00000
     16      15.3402      2.00000
     17      16.5633      0.00231
     18      17.0616      0.00000
     19      18.6500      0.00000
     20      22.3841      0.00000
     21      23.7950      0.00000
     22      23.9862      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1033      2.00000
      2      -7.5870      2.00000
      3      -2.7301      2.00000
      4      -2.0021      2.00000
      5      -1.8690      2.00000
      6      -0.5763      2.00000
      7      -0.0370      2.00000
      8       0.4083      2.00000
      9       5.3051      2.00000
     10       5.9199      2.00000
     11       6.0559      2.00000
     12       7.0050      2.00000
     13      11.1937      2.00000
     14      12.1890      2.00000
     15      13.9710      2.00000
     16      17.4759      0.00000
     17      17.4766      0.00000
     18      17.7617      0.00000
     19      19.1255      0.00000
     20      19.4564      0.00000
     21      21.7064      0.00000
     22      22.2544      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.3924      2.00000
      2      -5.9006      2.00000
      3      -5.8381      2.00000
      4      -4.3462      2.00000
      5      -2.2385      2.00000
      6      -1.5026      2.00000
      7       2.6205      2.00000
      8       4.0230      2.00000
      9       4.7871      2.00000
     10       5.8165      2.00000
     11       7.0005      2.00000
     12       7.4789      2.00000
     13      11.0372      2.00000
     14      11.5597      2.00000
     15      13.8949      2.00000
     16      13.9301      2.00000
     17      16.6132      0.00017
     18      18.3020      0.00000
     19      18.6115      0.00000
     20      20.3124      0.00000
     21      20.8207      0.00000
     22      22.7543      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5822      2.00000
      2      -7.4926      2.00000
      3      -7.1763      2.00000
      4      -5.1830      2.00000
      5       0.6978      2.00000
      6       2.7603      2.00000
      7       3.1302      2.00000
      8       5.9601      2.00000
      9       6.0628      2.00000
     10       8.1583      2.00000
     11       8.4876      2.00000
     12       9.0436      2.00000
     13       9.3684      2.00000
     14      10.1288      2.00000
     15      10.5477      2.00000
     16      10.8082      2.00000
     17      18.1075      0.00000
     18      19.0397      0.00000
     19      19.0914      0.00000
     20      20.4977      0.00000
     21      21.4137      0.00000
     22      22.9442      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8156      2.00000
      2      -6.8713      2.00000
      3      -6.8038      2.00000
      4      -6.1776      2.00000
      5       1.4204      2.00000
      6       2.5418      2.00000
      7       2.7163      2.00000
      8       6.1108      2.00000
      9       6.3855      2.00000
     10       7.9956      2.00000
     11       8.2895      2.00000
     12       9.3972      2.00000
     13       9.4407      2.00000
     14       9.9611      2.00000
     15      10.2051      2.00000
     16      11.1728      2.00000
     17      16.9762      0.00000
     18      19.5627      0.00000
     19      19.5812      0.00000
     20      20.0303      0.00000
     21      21.1484      0.00000
     22      22.7590      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.9590      2.00000
      2      -6.4581      2.00000
      3      -5.9500      2.00000
      4      -4.2961      2.00000
      5      -1.9656      2.00000
      6      -1.6125      2.00000
      7       2.7257      2.00000
      8       4.0166      2.00000
      9       4.9753      2.00000
     10       6.7141      2.00000
     11       6.7201      2.00000
     12       6.7879      2.00000
     13       9.7577      2.00000
     14      12.7442      2.00000
     15      13.0381      2.00000
     16      15.3924      2.00000
     17      16.1714      1.98743
     18      18.1533      0.00000
     19      18.6062      0.00000
     20      19.7197      0.00000
     21      21.8087      0.00000
     22      22.2282      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7362      2.00000
      2      -6.5461      2.00000
      3      -2.5941      2.00000
      4      -2.3127      2.00000
      5      -1.9355      2.00000
      6      -0.7986      2.00000
      7      -0.3167      2.00000
      8       0.2266      2.00000
      9       4.8477      2.00000
     10       6.0143      2.00000
     11       6.4596      2.00000
     12       7.7535      2.00000
     13      10.8336      2.00000
     14      12.7338      2.00000
     15      16.2157      1.93830
     16      16.3964      0.49220
     17      17.1204      0.00000
     18      17.7317      0.00000
     19      18.3376      0.00000
     20      18.7256      0.00000
     21      21.0447      0.00000
     22      22.9071      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7080      2.00000
      2      -7.4893      2.00000
      3      -5.5866      2.00000
      4      -4.5551      2.00000
      5       0.3835      2.00000
      6       3.1522      2.00000
      7       3.7593      2.00000
      8       4.2735      2.00000
      9       5.3340      2.00000
     10       6.1293      2.00000
     11       6.9135      2.00000
     12       8.1876      2.00000
     13       8.8779      2.00000
     14      10.3233      2.00000
     15      14.4571      2.00000
     16      15.0613      2.00000
     17      17.7836      0.00000
     18      17.8370      0.00000
     19      19.1107      0.00000
     20      19.8425      0.00000
     21      22.4927      0.00000
     22      23.1921      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3191      2.00000
      2      -8.5359      2.00000
      3      -3.3823      2.00000
      4      -3.3532      2.00000
      5       1.6689      2.00000
      6       2.3331      2.00000
      7       2.5070      2.00000
      8       4.1653      2.00000
      9       5.2118      2.00000
     10       5.3220      2.00000
     11       6.5898      2.00000
     12       9.0930      2.00000
     13       9.3480      2.00000
     14       9.4901      2.00000
     15      14.0067      2.00000
     16      14.6674      2.00000
     17      17.4774      0.00000
     18      18.6533      0.00000
     19      18.9384      0.00000
     20      19.0043      0.00000
     21      21.3462      0.00000
     22      21.4877      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.9699      2.00000
      2      -6.5336      2.00000
      3      -6.0027      2.00000
      4      -4.4398      2.00000
      5      -0.6291      2.00000
      6       0.1531      2.00000
      7       2.6830      2.00000
      8       4.6017      2.00000
      9       6.1336      2.00000
     10       7.4116      2.00000
     11       7.5501      2.00000
     12       7.6584      2.00000
     13       8.2256      2.00000
     14       8.5600      2.00000
     15      10.9245      2.00000
     16      11.4293      2.00000
     17      17.3328      0.00000
     18      17.8361      0.00000
     19      18.4758      0.00000
     20      22.9572      0.00000
     21      23.3797      0.00000
     22      23.8248      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0513      2.00000
      2      -6.9399      2.00000
      3      -3.8803      2.00000
      4      -3.2704      2.00000
      5      -0.4769      2.00000
      6       1.4441      2.00000
      7       1.9923      2.00000
      8       3.0215      2.00000
      9       3.8014      2.00000
     10       4.1574      2.00000
     11       5.3421      2.00000
     12       8.1955      2.00000
     13       8.6768      2.00000
     14      11.4483      2.00000
     15      13.1280      2.00000
     16      14.5583      2.00000
     17      16.9283      0.00000
     18      18.5766      0.00000
     19      18.7915      0.00000
     20      21.7741      0.00000
     21      22.4933      0.00000
     22      24.0907      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6650      2.00000
      2      -8.6692      2.00000
      3      -1.5260      2.00000
      4      -0.9907      2.00000
      5      -0.0835      2.00000
      6       0.6712      2.00000
      7       0.9805      2.00000
      8       4.3643      2.00000
      9       5.2572      2.00000
     10       5.8743      2.00000
     11       6.3549      2.00000
     12       7.6327      2.00000
     13       8.7802      2.00000
     14       8.8882      2.00000
     15      17.0713      0.00000
     16      17.4210      0.00000
     17      18.3333      0.00000
     18      18.8676      0.00000
     19      19.0816      0.00000
     20      19.5027      0.00000
     21      20.1468      0.00000
     22      22.0440      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
  9.252  12.282   0.006   0.002   0.001  -0.021  -0.009  -0.002
 12.282  16.301   0.007   0.003   0.001  -0.028  -0.011  -0.003
  0.006   0.007  -3.482  -0.001   0.005   6.805   0.002  -0.008
  0.002   0.003  -0.001  -3.481  -0.003   0.002   6.803   0.005
  0.001   0.001   0.005  -0.003  -3.469  -0.008   0.005   6.784
 -0.021  -0.028   6.805   0.002  -0.008 -15.381  -0.006   0.013
 -0.009  -0.011   0.002   6.803   0.005  -0.006 -15.379  -0.009
 -0.002  -0.003  -0.008   0.005   6.784   0.013  -0.009 -15.347
 total augmentation occupancy for first ion, spin component:           1
  9.768  -4.797   0.716   0.329   0.082   0.122   0.061   0.009
 -4.797   2.546  -0.452  -0.206  -0.069  -0.068  -0.035  -0.004
  0.716  -0.452   1.870  -0.000  -0.088   0.175   0.015  -0.019
  0.329  -0.206  -0.000   1.790  -0.005   0.015   0.158   0.005
  0.082  -0.069  -0.088  -0.005   1.641  -0.019   0.006   0.136
  0.122  -0.068   0.175   0.015  -0.019   0.021   0.001  -0.003
  0.061  -0.035   0.015   0.158   0.006   0.001   0.020   0.001
  0.009  -0.004  -0.019   0.005   0.136  -0.003   0.001   0.014


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


    CHARGE:  cpu time    0.0925: real time    0.0926
    FORLOC:  cpu time    0.0035: real time    0.0035
    FORNL :  cpu time    0.2157: real time    0.2157
    STRESS:  cpu time    0.4514: real time    0.4514
    FORCOR:  cpu time    0.0476: real time    0.0476
    FORHAR:  cpu time    0.0131: real time    0.0131
    MIXING:  cpu time    0.0011: real time    0.0011
    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   149.53378   149.53378   149.53378
  Ewald    -692.29759  -419.42714  -397.18775  -130.21914    -1.64679    56.27445
  Hartree    -8.97333    41.37742    59.09898   -27.82408    -6.66571    11.30688
  E(xc)    -128.63567  -127.98222  -127.94260    -0.32742     0.15265     0.30594
  Local     163.46646  -105.85756  -144.09642   138.04231     6.56899   -57.73084
  n-local   -31.57471   -33.02856   -36.81984    -1.48683     4.73462    -0.07249
  augment    -3.39274    -3.81814    -3.75900     0.15534    -0.01733    -0.06991
  Kinetic   561.27901   550.36897   586.06460    16.20276   -41.97947    -9.08608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40520    51.16654    84.89175    -5.45706   -38.85303     0.92793
  in kB     428.59543  2331.66293  3868.52295  -248.67866 -1770.53512    42.28606
  external pressure =     2209.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.568E+01 0.449E+02 0.223E+02   -.620E+01 -.528E+02 -.255E+02   0.145E+01 0.338E+01 0.165E+01   -.490E-04 -.807E-04 -.336E-04
   -.568E+01 -.449E+02 -.223E+02   0.620E+01 0.528E+02 0.255E+02   -.145E+01 -.338E+01 -.165E+01   0.490E-04 0.807E-04 0.336E-04
   0.568E+01 0.449E+02 0.223E+02   -.620E+01 -.528E+02 -.255E+02   0.145E+01 0.338E+01 0.165E+01   -.490E-04 -.807E-04 -.336E-04
   -.568E+01 -.449E+02 -.223E+02   0.620E+01 0.528E+02 0.255E+02   -.145E+01 -.338E+01 -.165E+01   0.490E-04 0.807E-04 0.336E-04
   0.568E+01 0.449E+02 0.223E+02   -.620E+01 -.528E+02 -.255E+02   0.145E+01 0.338E+01 0.165E+01   -.490E-04 -.807E-04 -.336E-04
   -.568E+01 -.449E+02 -.223E+02   0.620E+01 0.528E+02 0.255E+02   -.145E+01 -.338E+01 -.165E+01   0.490E-04 0.807E-04 0.336E-04
   0.568E+01 0.449E+02 0.223E+02   -.620E+01 -.528E+02 -.255E+02   0.145E+01 0.338E+01 0.165E+01   -.490E-04 -.807E-04 -.336E-04
   -.568E+01 -.449E+02 -.223E+02   0.620E+01 0.528E+02 0.255E+02   -.145E+01 -.338E+01 -.165E+01   0.490E-04 0.807E-04 0.336E-04
 -----------------------------------------------------------------------------------------------
   0.801E-12 0.160E-12 0.164E-13   -.266E-14 0.711E-14 -.178E-13   -.222E-15 0.444E-15 0.133E-14   0.396E-14 -.108E-13 -.366E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.83530     -1.95261     -1.31525         0.925403     -4.546097     -1.558082
      2.15555     -2.57555     -1.78270        -0.925403      4.546097      1.558082
      2.11656     -0.56009      0.60546         0.925403     -4.546097     -1.558082
      3.43680     -1.18303      0.13801        -0.925403      4.546097      1.558082
      1.66900      0.33240     -0.92629         0.925403     -4.546097     -1.558082
      2.98925     -0.29054     -1.39374        -0.925403      4.546097      1.558082
      3.30062     -1.55736     -1.16863         0.925403     -4.546097     -1.558082
      4.62086     -2.18030     -1.63608        -0.925403      4.546097      1.558082
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.57094336 eV

  energy  without entropy=      -48.56095469  energy(sigma->0) =      -48.56594903
 


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


    POTLOK:  cpu time    0.0507: real time    0.0507


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




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


    WAVPRE:  cpu time    0.0099: real time    0.0099
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0420: real time    0.0420
     LOOP+:  cpu time   13.0327: real time   13.0371


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


    POTLOK:  cpu time    0.0495: real time    0.0495
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.1203: real time    1.1204
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.0975: real time    0.0975
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2766: real time    1.2767

 eigenvalue-minimisations  :  1554
 total energy-change (2. order) : 0.4196365E+01  (-0.1111816E+03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7779605 magnetization 

 Broyden mixing:
  rms(total) = 0.25681E+01    rms(broyden)= 0.25680E+01
  rms(prec ) = 0.29875E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.52201251
  -Hartree energ DENC   =       -69.00821768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.41129696
  PAW double counting   =      4224.23766892    -4230.11543545
  entropy T*S    EENTRO =        -0.01042586
  eigenvalues    EBANDS =       121.89646822
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -44.37457809 eV

  energy without entropy =      -44.36415223  energy(sigma->0) =      -44.36936516


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




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


    POTLOK:  cpu time    0.0487: real time    0.0487
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.1854: real time    1.1860
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0924: real time    0.0924
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.3353: real time    1.3359

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3395889E+01  (-0.5095802E+01)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7951853 magnetization 

 Broyden mixing:
  rms(total) = 0.12178E+01    rms(broyden)= 0.12178E+01
  rms(prec ) = 0.15934E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  0.7013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.52201251
  -Hartree energ DENC   =       -66.59967637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.21437715
  PAW double counting   =      6462.21378085    -6467.83935328
  entropy T*S    EENTRO =        -0.00830326
  eigenvalues    EBANDS =       116.03464067
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.77046745 eV

  energy without entropy =      -47.76216418  energy(sigma->0) =      -47.76631582


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




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


    POTLOK:  cpu time    0.0457: real time    0.0457
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    1.1641: real time    1.1648
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.1118: real time    0.1118
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.3306: real time    1.3312

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) : 0.5462458E+00  (-0.8991925E-01)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7909630 magnetization 

 Broyden mixing:
  rms(total) = 0.84285E+00    rms(broyden)= 0.84284E+00
  rms(prec ) = 0.10550E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4727
  1.0709  1.8745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.52201251
  -Hartree energ DENC   =       -68.14175013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.34562697
  PAW double counting   =      5582.15005270    -5587.82598431
  entropy T*S    EENTRO =        -0.00734064
  eigenvalues    EBANDS =       118.04110698
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.22422162 eV

  energy without entropy =      -47.21688098  energy(sigma->0) =      -47.22055130


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




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


    POTLOK:  cpu time    0.0605: real time    0.0605
    SETDIJ:  cpu time    0.0070: real time    0.0070
     EDDAV:  cpu time    1.4577: real time    1.4578
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.1331: real time    0.1331
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.6628: real time    1.6629

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3541996E+00  (-0.7219827E-01)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7825475 magnetization 

 Broyden mixing:
  rms(total) = 0.15949E+00    rms(broyden)= 0.15949E+00
  rms(prec ) = 0.16834E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4860
  0.9705  1.8956  1.5919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.52201251
  -Hartree energ DENC   =       -71.62974475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.64596787
  PAW double counting   =      4145.14974228    -4150.90102721
  entropy T*S    EENTRO =        -0.01117547
  eigenvalues    EBANDS =       121.66214847
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.87002202 eV

  energy without entropy =      -46.85884655  energy(sigma->0) =      -46.86443428


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




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


    POTLOK:  cpu time    0.0770: real time    0.0770
    SETDIJ:  cpu time    0.0083: real time    0.0083
     EDDAV:  cpu time    1.6856: real time    1.6857
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.1174: real time    0.1174
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.8924: real time    1.8926

 eigenvalue-minimisations  :  1644
 total energy-change (2. order) :-0.7805593E-02  (-0.8183841E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7809048 magnetization 

 Broyden mixing:
  rms(total) = 0.60770E-01    rms(broyden)= 0.60770E-01
  rms(prec ) = 0.65353E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4978
  2.2559  1.9698  1.0026  0.7629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.52201251
  -Hartree energ DENC   =       -71.85747662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.66531765
  PAW double counting   =      3938.39102666    -3944.13278949
  entropy T*S    EENTRO =        -0.01125771
  eigenvalues    EBANDS =       121.85328510
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.87782761 eV

  energy without entropy =      -46.86656990  energy(sigma->0) =      -46.87219876


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




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


    POTLOK:  cpu time    0.0649: real time    0.0649
    SETDIJ:  cpu time    0.0070: real time    0.0070
     EDDAV:  cpu time    1.5245: real time    1.5246
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.1158: real time    0.1158
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    1.7166: real time    1.7169

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8551013E-04  (-0.5482976E-04)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7808256 magnetization 

 Broyden mixing:
  rms(total) = 0.87299E-02    rms(broyden)= 0.87297E-02
  rms(prec ) = 0.10732E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5182
  2.5028  1.8391  1.3346  0.9121  1.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.52201251
  -Hartree energ DENC   =       -71.88412909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.66728245
  PAW double counting   =      3832.09727909    -3837.82850487
  entropy T*S    EENTRO =        -0.01124782
  eigenvalues    EBANDS =       121.86734032
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.87791312 eV

  energy without entropy =      -46.86666530  energy(sigma->0) =      -46.87228921


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




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


    POTLOK:  cpu time    0.0659: real time    0.0659
    SETDIJ:  cpu time    0.0070: real time    0.0070
     EDDAV:  cpu time    1.3880: real time    1.3880
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.1090: real time    0.1090
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.5735: real time    1.5735

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5557845E-05  (-0.3545047E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7808639 magnetization 

 Broyden mixing:
  rms(total) = 0.27117E-02    rms(broyden)= 0.27116E-02
  rms(prec ) = 0.37533E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6190
  2.5705  2.3012  1.9020  0.8860  1.0388  1.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.52201251
  -Hartree energ DENC   =       -71.87397539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.66618277
  PAW double counting   =      3817.09478847    -3822.82393928
  entropy T*S    EENTRO =        -0.01126188
  eigenvalues    EBANDS =       121.85621982
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.87791868 eV

  energy without entropy =      -46.86665680  energy(sigma->0) =      -46.87228774


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




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


    POTLOK:  cpu time    0.0636: real time    0.0636
    SETDIJ:  cpu time    0.0066: real time    0.0066
     EDDAV:  cpu time    1.5308: real time    1.5319
       DOS:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.6042: real time    1.6053

 eigenvalue-minimisations  :  1644
 total energy-change (2. order) : 0.9786384E-06  (-0.7472124E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7808639 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.52201251
  -Hartree energ DENC   =       -71.84649916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.66365118
  PAW double counting   =      3819.01462086    -3824.74262749
  entropy T*S    EENTRO =        -0.01125567
  eigenvalues    EBANDS =       121.83012578
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.87791770 eV

  energy without entropy =      -46.86666203  energy(sigma->0) =      -46.87228987


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.1191       2 -42.1191       3 -42.1191       4 -42.1191       5 -42.1191
       6 -42.1191       7 -42.1191       8 -42.1191
 
 
 
 E-fermi :  16.4468     XC(G=0): -14.8151     alpha+bet :-22.8049

 Fermi energy:        16.4468297619

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0441      2.00000
      2      -5.8351      2.00000
      3      -1.6951      2.00000
      4      -1.0369      2.00000
      5       1.3971      2.00000
      6       1.8937      2.00000
      7       1.9652      2.00000
      8       3.1158      2.00000
      9       4.4568      2.00000
     10       5.4756      2.00000
     11       6.7294      2.00000
     12       7.1762      2.00000
     13       9.7396      2.00000
     14      10.1305      2.00000
     15      13.0963      2.00000
     16      14.9580      2.00000
     17      16.7291      0.00007
     18      17.2752      0.00000
     19      18.7023      0.00000
     20      19.4047      0.00000
     21      20.0912      0.00000
     22      20.1660      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1821      2.00000
      2      -4.4261      2.00000
      3      -3.9004      2.00000
      4      -1.3301      2.00000
      5       0.6024      2.00000
      6       1.1107      2.00000
      7       1.2744      2.00000
      8       2.4885      2.00000
      9       3.0039      2.00000
     10       3.9697      2.00000
     11       6.2217      2.00000
     12       6.5847      2.00000
     13       7.5270      2.00000
     14      11.8929      2.00000
     15      14.1948      2.00000
     16      14.8598      2.00000
     17      18.4383      0.00000
     18      19.4113      0.00000
     19      19.4272      0.00000
     20      20.8968      0.00000
     21      22.5426      0.00000
     22      23.1449      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3644      2.00000
      2      -5.2596      2.00000
      3      -3.9241      2.00000
      4      -3.0206      2.00000
      5      -0.1504      2.00000
      6       0.6588      2.00000
      7       1.4088      2.00000
      8       3.1555      2.00000
      9       4.7904      2.00000
     10       5.0995      2.00000
     11       5.5131      2.00000
     12       8.4565      2.00000
     13       9.0265      2.00000
     14      10.4899      2.00000
     15      13.6714      2.00000
     16      14.7393      2.00000
     17      17.1883      0.00000
     18      18.5655      0.00000
     19      20.0497      0.00000
     20      20.2040      0.00000
     21      21.1315      0.00000
     22      23.3325      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7716      2.00000
      2      -5.4112      2.00000
      3      -3.7767      2.00000
      4      -0.9146      2.00000
      5       0.2570      2.00000
      6       1.6114      2.00000
      7       3.5309      2.00000
      8       3.7703      2.00000
      9       4.4069      2.00000
     10       5.6442      2.00000
     11       6.4844      2.00000
     12       9.2929      2.00000
     13       9.8955      2.00000
     14      11.6693      2.00000
     15      12.5568      2.00000
     16      15.5183      2.00000
     17      15.8678      2.00000
     18      17.1999      0.00000
     19      17.2360      0.00000
     20      18.4232      0.00000
     21      19.6321      0.00000
     22      20.5632      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8876      2.00000
      2      -6.0681      2.00000
      3      -5.0690      2.00000
      4      -0.5903      2.00000
      5       0.0509      2.00000
      6       0.8343      2.00000
      7       3.0153      2.00000
      8       4.4638      2.00000
      9       4.7867      2.00000
     10       5.9234      2.00000
     11       6.8619      2.00000
     12       8.9216      2.00000
     13       9.4684      2.00000
     14      10.9710      2.00000
     15      14.6395      2.00000
     16      16.5918      0.04029
     17      17.7688      0.00000
     18      17.8989      0.00000
     19      19.5043      0.00000
     20      19.5957      0.00000
     21      19.8040      0.00000
     22      20.1170      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.6248      2.00000
      2      -4.9745      2.00000
      3      -2.9523      2.00000
      4      -2.4887      2.00000
      5      -1.0440      2.00000
      6       0.9491      2.00000
      7       1.7547      2.00000
      8       2.6189      2.00000
      9       3.6403      2.00000
     10       5.1395      2.00000
     11       5.1438      2.00000
     12       5.7248      2.00000
     13       8.5071      2.00000
     14       9.1429      2.00000
     15      17.2581      0.00000
     16      19.0436      0.00000
     17      19.7175      0.00000
     18      19.9202      0.00000
     19      20.3850      0.00000
     20      21.2104      0.00000
     21      22.2826      0.00000
     22      22.6573      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.9650      2.00000
      2      -6.0554      2.00000
      3      -5.3462      2.00000
      4      -1.3286      2.00000
      5      -1.0767      2.00000
      6      -0.6296      2.00000
      7       2.6717      2.00000
      8       2.9545      2.00000
      9       3.6119      2.00000
     10       4.8888      2.00000
     11       6.5151      2.00000
     12       6.5874      2.00000
     13       8.1641      2.00000
     14      12.1859      2.00000
     15      15.9897      2.00000
     16      16.9391      0.00000
     17      18.6862      0.00000
     18      18.9593      0.00000
     19      19.4967      0.00000
     20      21.5546      0.00000
     21      22.9602      0.00000
     22      23.3117      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0326      2.00000
      2      -7.5497      2.00000
      3      -4.0384      2.00000
      4      -1.9875      2.00000
      5      -0.3827      2.00000
      6       1.0799      2.00000
      7       2.2898      2.00000
      8       3.7484      2.00000
      9       4.8784      2.00000
     10       7.1848      2.00000
     11       8.8307      2.00000
     12      10.5334      2.00000
     13      11.8024      2.00000
     14      11.8709      2.00000
     15      13.4817      2.00000
     16      14.7618      2.00000
     17      16.3915      1.56633
     18      16.7900      0.00000
     19      17.2134      0.00000
     20      19.8384      0.00000
     21      19.8580      0.00000
     22      21.3371      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1254      2.00000
      2      -7.3450      2.00000
      3      -3.5312      2.00000
      4      -3.1357      2.00000
      5       0.1707      2.00000
      6       0.4262      2.00000
      7       3.0433      2.00000
      8       4.0694      2.00000
      9       4.8741      2.00000
     10       7.1494      2.00000
     11       8.4578      2.00000
     12      10.5735      2.00000
     13      11.2587      2.00000
     14      12.0817      2.00000
     15      14.2062      2.00000
     16      15.0543      2.00000
     17      16.2861      1.97694
     18      16.4157      1.34030
     19      16.4506      0.95799
     20      20.0274      0.00000
     21      20.4864      0.00000
     22      20.6136      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.7043      2.00000
      2      -6.1075      2.00000
      3      -5.6487      2.00000
      4      -1.9534      2.00000
      5      -0.8518      2.00000
      6      -0.1213      2.00000
      7       3.0527      2.00000
      8       3.4605      2.00000
      9       3.7684      2.00000
     10       4.0538      2.00000
     11       6.1998      2.00000
     12       6.9059      2.00000
     13       7.5272      2.00000
     14      12.8276      2.00000
     15      15.4538      2.00000
     16      16.5802      0.05935
     17      18.9687      0.00000
     18      19.8813      0.00000
     19      21.4174      0.00000
     20      21.4698      0.00000
     21      21.9006      0.00000
     22      22.2349      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7956      2.00000
      2      -4.1872      2.00000
      3      -3.0449      2.00000
      4      -2.3679      2.00000
      5      -1.0442      2.00000
      6       0.2465      2.00000
      7       1.0116      2.00000
      8       2.0564      2.00000
      9       3.3260      2.00000
     10       5.6981      2.00000
     11       6.0313      2.00000
     12       6.1860      2.00000
     13       8.7202      2.00000
     14       9.2008      2.00000
     15      17.3158      0.00000
     16      18.9663      0.00000
     17      19.6701      0.00000
     18      19.7487      0.00000
     19      21.0424      0.00000
     20      21.3128      0.00000
     21      22.0070      0.00000
     22      23.1512      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0168      2.00000
      2      -5.9007      2.00000
      3      -4.3003      2.00000
      4      -1.4375      2.00000
      5      -1.0861      2.00000
      6       1.1791      2.00000
      7       3.9418      2.00000
      8       4.0084      2.00000
      9       5.2040      2.00000
     10       5.6993      2.00000
     11       6.7207      2.00000
     12       9.6070      2.00000
     13       9.6329      2.00000
     14      10.7823      2.00000
     15      14.7710      2.00000
     16      17.0086      0.00000
     17      17.4852      0.00000
     18      18.5052      0.00000
     19      18.9588      0.00000
     20      19.7413      0.00000
     21      19.7719      0.00000
     22      19.8738      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7904      2.00000
      2      -5.3171      2.00000
      3      -3.4938      2.00000
      4      -0.9963      2.00000
      5      -0.5724      2.00000
      6       1.5546      2.00000
      7       3.3039      2.00000
      8       3.6346      2.00000
      9       5.5376      2.00000
     10       5.7724      2.00000
     11       6.6219      2.00000
     12       9.0424      2.00000
     13      10.5301      2.00000
     14      11.6730      2.00000
     15      12.2139      2.00000
     16      15.6178      2.00000
     17      15.9144      2.00000
     18      16.7763      0.00000
     19      17.4563      0.00000
     20      17.6551      0.00000
     21      19.3308      0.00000
     22      21.0201      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3445      2.00000
      2      -5.4208      2.00000
      3      -3.5164      2.00000
      4      -3.2132      2.00000
      5      -0.0534      2.00000
      6       0.6463      2.00000
      7       1.2116      2.00000
      8       2.5659      2.00000
      9       4.4097      2.00000
     10       5.5890      2.00000
     11       6.6290      2.00000
     12       8.6391      2.00000
     13       8.6655      2.00000
     14       9.9514      2.00000
     15      14.3331      2.00000
     16      14.6265      2.00000
     17      17.3683      0.00000
     18      17.6582      0.00000
     19      20.0401      0.00000
     20      20.7479      0.00000
     21      21.2575      0.00000
     22      23.0729      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2755      2.00000
      2      -3.8283      2.00000
      3      -3.7119      2.00000
      4      -1.8758      2.00000
      5      -0.2106      2.00000
      6       1.0382      2.00000
      7       1.9774      2.00000
      8       2.3059      2.00000
      9       2.6012      2.00000
     10       4.5418      2.00000
     11       5.8007      2.00000
     12       6.2593      2.00000
     13       8.4716      2.00000
     14      12.7139      2.00000
     15      13.4390      2.00000
     16      14.5675      2.00000
     17      18.9999      0.00000
     18      19.0427      0.00000
     19      20.2259      0.00000
     20      20.8940      0.00000
     21      22.6227      0.00000
     22      23.3875      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0991      2.00000
      2      -5.4898      2.00000
      3      -1.5845      2.00000
      4      -1.4526      2.00000
      5       1.0418      2.00000
      6       1.9532      2.00000
      7       2.1847      2.00000
      8       2.4301      2.00000
      9       4.9014      2.00000
     10       5.0970      2.00000
     11       6.8914      2.00000
     12       8.0933      2.00000
     13       9.5434      2.00000
     14      10.6303      2.00000
     15      12.9582      2.00000
     16      14.2763      2.00000
     17      17.1148      0.00000
     18      18.0576      0.00000
     19      18.0805      0.00000
     20      18.6791      0.00000
     21      19.2484      0.00000
     22      22.2522      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0412      2.00000
      2      -8.3988      2.00000
      3      -1.0989      2.00000
      4       1.3551      2.00000
      5       1.9266      2.00000
      6       2.4040      2.00000
      7       2.4278      2.00000
      8       3.2082      2.00000
      9       4.1815      2.00000
     10       4.2647      2.00000
     11       4.9289      2.00000
     12       7.2027      2.00000
     13       8.2555      2.00000
     14       9.8581      2.00000
     15      14.4605      2.00000
     16      16.0099      2.00000
     17      17.7551      0.00000
     18      18.1125      0.00000
     19      18.1514      0.00000
     20      20.0155      0.00000
     21      20.2275      0.00000
     22      20.5410      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1555      2.00000
      2      -6.7402      2.00000
      3      -3.1149      2.00000
      4      -1.0810      2.00000
      5      -0.7909      2.00000
      6       1.3647      2.00000
      7       1.7973      2.00000
      8       2.6268      2.00000
      9       3.0263      2.00000
     10       4.8992      2.00000
     11       5.2048      2.00000
     12       7.1555      2.00000
     13       9.2929      2.00000
     14      11.9905      2.00000
     15      15.9343      2.00000
     16      16.1005      2.00000
     17      16.3848      1.61989
     18      18.2862      0.00000
     19      19.0297      0.00000
     20      21.1190      0.00000
     21      21.3128      0.00000
     22      22.5817      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4552      2.00000
      2      -5.5389      2.00000
      3      -4.2221      2.00000
      4      -3.9722      2.00000
      5      -1.7073      2.00000
      6      -0.4544      2.00000
      7       2.6666      2.00000
      8       3.7072      2.00000
      9       5.8777      2.00000
     10       6.7328      2.00000
     11       7.3152      2.00000
     12       8.9984      2.00000
     13       9.2326      2.00000
     14      10.7472      2.00000
     15      11.8724      2.00000
     16      12.3496      2.00000
     17      18.1716      0.00000
     18      18.5156      0.00000
     19      19.8225      0.00000
     20      20.7430      0.00000
     21      21.1164      0.00000
     22      22.1715      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8058      2.00000
      2      -8.0113      2.00000
      3      -3.2217      2.00000
      4      -0.4997      2.00000
      5       1.4147      2.00000
      6       2.9136      2.00000
      7       3.0365      2.00000
      8       4.6739      2.00000
      9       4.7709      2.00000
     10       5.3243      2.00000
     11       5.3668      2.00000
     12       7.8263      2.00000
     13       9.7801      2.00000
     14      10.2478      2.00000
     15      14.1648      2.00000
     16      16.1405      1.99999
     17      16.4021      1.47331
     18      17.0218      0.00000
     19      17.7239      0.00000
     20      18.0455      0.00000
     21      19.1233      0.00000
     22      19.8299      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8207      2.00000
      2      -7.5034      2.00000
      3      -5.3265      2.00000
      4      -2.9044      2.00000
      5       1.0772      2.00000
      6       2.9616      2.00000
      7       4.4400      2.00000
      8       5.0680      2.00000
      9       5.8628      2.00000
     10       5.8870      2.00000
     11       7.1914      2.00000
     12       7.7141      2.00000
     13       8.1215      2.00000
     14      10.4312      2.00000
     15      14.1444      2.00000
     16      14.6998      2.00000
     17      17.5498      0.00000
     18      18.5151      0.00000
     19      18.6567      0.00000
     20      19.2601      0.00000
     21      21.7801      0.00000
     22      22.1434      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.5337      2.00000
      2      -6.5450      2.00000
      3      -3.0645      2.00000
      4      -1.7396      2.00000
      5      -1.0267      2.00000
      6      -0.3012      2.00000
      7       0.5658      2.00000
      8       1.5080      2.00000
      9       5.3497      2.00000
     10       5.8188      2.00000
     11       6.0158      2.00000
     12       6.1469      2.00000
     13      10.6711      2.00000
     14      11.9498      2.00000
     15      15.5022      2.00000
     16      16.0853      2.00000
     17      17.0399      0.00000
     18      20.1153      0.00000
     19      20.2791      0.00000
     20      20.8034      0.00000
     21      21.6174      0.00000
     22      22.8906      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.4056      2.00000
      2      -5.0897      2.00000
      3      -4.2292      2.00000
      4      -3.5957      2.00000
      5      -3.4924      2.00000
      6      -2.6461      2.00000
      7       3.7272      2.00000
      8       5.1250      2.00000
      9       5.2825      2.00000
     10       5.8801      2.00000
     11       7.0137      2.00000
     12       7.2773      2.00000
     13       8.7288      2.00000
     14      12.1423      2.00000
     15      15.3718      2.00000
     16      17.1823      0.00000
     17      17.2869      0.00000
     18      17.8644      0.00000
     19      18.1670      0.00000
     20      19.5436      0.00000
     21      19.9135      0.00000
     22      23.8804      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0033      2.00000
      2      -6.8460      2.00000
      3      -6.5287      2.00000
      4      -4.2622      2.00000
      5       0.7405      2.00000
      6       2.1022      2.00000
      7       4.7726      2.00000
      8       5.0699      2.00000
      9       5.8658      2.00000
     10       6.3944      2.00000
     11       8.6370      2.00000
     12       8.7327      2.00000
     13      11.3108      2.00000
     14      12.7764      2.00000
     15      12.9035      2.00000
     16      13.2527      2.00000
     17      16.3192      1.92900
     18      16.9034      0.00000
     19      17.0211      0.00000
     20      17.7325      0.00000
     21      21.0978      0.00000
     22      21.6918      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2807      2.00000
      2      -6.2288      2.00000
      3      -6.0767      2.00000
      4      -5.2935      2.00000
      5       0.7553      2.00000
      6       2.4723      2.00000
      7       4.2390      2.00000
      8       5.5239      2.00000
      9       6.2759      2.00000
     10       6.4527      2.00000
     11       7.6109      2.00000
     12       9.5260      2.00000
     13      11.3889      2.00000
     14      12.0696      2.00000
     15      13.0033      2.00000
     16      14.3678      2.00000
     17      15.8942      2.00000
     18      16.0609      2.00000
     19      16.6520      0.00372
     20      18.1156      0.00000
     21      20.0715      0.00000
     22      21.8357      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.6000      2.00000
      2      -5.5601      2.00000
      3      -5.2420      2.00000
      4      -3.4706      2.00000
      5      -3.2582      2.00000
      6      -2.3207      2.00000
      7       3.8885      2.00000
      8       5.2205      2.00000
      9       5.8838      2.00000
     10       5.9405      2.00000
     11       6.7435      2.00000
     12       6.8886      2.00000
     13       7.9634      2.00000
     14      12.6972      2.00000
     15      15.6240      2.00000
     16      15.7031      2.00000
     17      17.6971      0.00000
     18      18.1432      0.00000
     19      19.0107      0.00000
     20      20.0569      0.00000
     21      20.4957      0.00000
     22      23.0429      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0618      2.00000
      2      -5.5702      2.00000
      3      -2.9422      2.00000
      4      -1.7281      2.00000
      5      -1.3904      2.00000
      6      -0.3597      2.00000
      7       0.0464      2.00000
      8       1.4471      2.00000
      9       4.0995      2.00000
     10       5.8338      2.00000
     11       6.3730      2.00000
     12       7.5350      2.00000
     13      11.4282      2.00000
     14      12.1864      2.00000
     15      14.9232      2.00000
     16      15.6257      2.00000
     17      18.5956      0.00000
     18      19.1049      0.00000
     19      19.9802      0.00000
     20      20.2232      0.00000
     21      22.2193      0.00000
     22      22.8364      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2096      2.00000
      2      -6.8551      2.00000
      3      -4.8260      2.00000
      4      -3.7181      2.00000
      5       1.0738      2.00000
      6       2.4006      2.00000
      7       3.7205      2.00000
      8       5.1962      2.00000
      9       5.4456      2.00000
     10       7.1427      2.00000
     11       8.1396      2.00000
     12       8.1449      2.00000
     13       8.2841      2.00000
     14       9.5820      2.00000
     15      13.8677      2.00000
     16      15.1028      2.00000
     17      17.4093      0.00000
     18      18.3401      0.00000
     19      19.5487      0.00000
     20      19.8327      0.00000
     21      21.3673      0.00000
     22      21.5617      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8616      2.00000
      2      -7.9236      2.00000
      3      -2.3634      2.00000
      4      -1.9672      2.00000
      5       1.7342      2.00000
      6       2.8011      2.00000
      7       3.1492      2.00000
      8       4.2423      2.00000
      9       4.5605      2.00000
     10       5.5290      2.00000
     11       6.2065      2.00000
     12       8.0879      2.00000
     13      10.0472      2.00000
     14      10.0674      2.00000
     15      14.8126      2.00000
     16      16.2916      1.97182
     17      16.4048      1.44765
     18      16.6276      0.01057
     19      17.1178      0.00000
     20      17.5632      0.00000
     21      18.4760      0.00000
     22      19.9436      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3918      2.00000
      2      -5.6621      2.00000
      3      -4.7857      2.00000
      4      -2.3756      2.00000
      5      -2.3190      2.00000
      6      -1.1334      2.00000
      7       2.5476      2.00000
      8       4.3966      2.00000
      9       5.5313      2.00000
     10       6.5493      2.00000
     11       8.1700      2.00000
     12       8.6353      2.00000
     13       9.6829      2.00000
     14       9.8477      2.00000
     15      11.5832      2.00000
     16      13.1386      2.00000
     17      18.8852      0.00000
     18      19.5113      0.00000
     19      19.6937      0.00000
     20      19.8554      0.00000
     21      19.9780      0.00000
     22      21.4579      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4424      2.00000
      2      -6.2330      2.00000
      3      -2.8725      2.00000
      4      -1.6347      2.00000
      5      -0.5080      2.00000
      6       0.5282      2.00000
      7       1.7023      2.00000
      8       3.3869      2.00000
      9       3.5830      2.00000
     10       4.2393      2.00000
     11       4.3291      2.00000
     12       8.2590      2.00000
     13       9.5581      2.00000
     14      11.8054      2.00000
     15      15.0609      2.00000
     16      16.3870      1.60276
     17      17.7138      0.00000
     18      18.5664      0.00000
     19      19.2829      0.00000
     20      20.0033      0.00000
     21      20.6536      0.00000
     22      23.2138      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2072      2.00000
      2      -8.1200      2.00000
      3      -0.3759      2.00000
      4       0.2476      2.00000
      5       1.3231      2.00000
      6       1.9101      2.00000
      7       3.1867      2.00000
      8       3.6698      2.00000
      9       3.6806      2.00000
     10       3.9899      2.00000
     11       5.3110      2.00000
     12       7.6972      2.00000
     13       9.2028      2.00000
     14       9.4107      2.00000
     15      14.2297      2.00000
     16      16.8564      0.00000
     17      17.1579      0.00000
     18      17.4512      0.00000
     19      17.9808      0.00000
     20      19.7707      0.00000
     21      21.5491      0.00000
     22      24.1485      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
  9.250  12.278  -0.000  -0.001   0.001   0.002   0.005  -0.007
 12.278  16.297  -0.000  -0.001   0.002   0.003   0.006  -0.010
 -0.000  -0.000  -3.476  -0.001  -0.000   6.799   0.002   0.001
 -0.001  -0.001  -0.001  -3.479   0.001   0.002   6.804  -0.000
  0.001   0.002  -0.000   0.001  -3.491   0.001  -0.000   6.824
  0.002   0.003   6.799   0.002   0.001 -15.382  -0.003  -0.002
  0.005   0.006   0.002   6.804  -0.000  -0.003 -15.392  -0.001
 -0.007  -0.010   0.001  -0.000   6.824  -0.002  -0.001 -15.420
 total augmentation occupancy for first ion, spin component:           1
  9.038  -4.319  -0.226  -0.310   0.475  -0.025  -0.038   0.065
 -4.319   2.262   0.110   0.174  -0.251   0.009   0.017  -0.032
 -0.226   0.110   1.507   0.053  -0.009   0.113   0.015   0.005
 -0.310   0.174   0.053   1.495  -0.065   0.015   0.117  -0.002
  0.475  -0.251  -0.009  -0.065   2.026   0.005  -0.002   0.203
 -0.025   0.009   0.113   0.015   0.005   0.013   0.001   0.001
 -0.038   0.017   0.015   0.117  -0.002   0.001   0.014   0.000
  0.065  -0.032   0.005  -0.002   0.203   0.001   0.000   0.023


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


    CHARGE:  cpu time    0.1294: real time    0.1294
    FORLOC:  cpu time    0.0050: real time    0.0058
    FORNL :  cpu time    0.3051: real time    0.3107
    STRESS:  cpu time    0.6354: real time    0.6383
    FORCOR:  cpu time    0.0559: real time    0.0559
    FORHAR:  cpu time    0.0153: real time    0.0153
    MIXING:  cpu time    0.0012: real time    0.0012
    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   149.53378   149.53378   149.53378
  Ewald    -331.91964  -641.84295  -562.76177    -1.78831   -13.79880     7.42067
  Hartree    37.88859     6.53124    27.43026    -3.82447   -11.77131     4.02561
  E(xc)    -126.62553  -127.25562  -126.90415     0.03753    -0.17403     0.17826
  Local    -171.77762   108.03105    20.51803     4.94815    25.40359   -13.72381
  n-local   -21.80101   -29.44049   -30.00336     2.55915     3.95632     1.07045
  augment    -3.55029    -3.02496    -3.09846    -0.00396    -0.02905     0.02601
  Kinetic   509.36778   579.41876   577.76303   -16.61449   -30.32265   -11.56777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      41.11605    41.95082    52.47735   -14.68639   -26.73593   -12.57058
  in kB    1873.66120  1911.70178  2391.39658  -669.25984 -1218.35842  -572.84228
  external pressure =     2058.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.254E+02 -.375E+01 -.107E+02   -.292E+02 0.526E+01 0.129E+02   -.171E+01 0.203E+01 0.818E+00   0.899E-04 -.425E-03 -.281E-03
   -.254E+02 0.375E+01 0.107E+02   0.292E+02 -.526E+01 -.129E+02   0.171E+01 -.203E+01 -.818E+00   -.899E-04 0.425E-03 0.281E-03
   0.254E+02 -.375E+01 -.107E+02   -.292E+02 0.526E+01 0.129E+02   -.171E+01 0.203E+01 0.818E+00   0.899E-04 -.425E-03 -.281E-03
   -.254E+02 0.375E+01 0.107E+02   0.292E+02 -.526E+01 -.129E+02   0.171E+01 -.203E+01 -.818E+00   -.899E-04 0.425E-03 0.281E-03
   0.254E+02 -.375E+01 -.107E+02   -.292E+02 0.526E+01 0.129E+02   -.171E+01 0.203E+01 0.818E+00   0.899E-04 -.425E-03 -.281E-03
   -.254E+02 0.375E+01 0.107E+02   0.292E+02 -.526E+01 -.129E+02   0.171E+01 -.203E+01 -.818E+00   -.899E-04 0.425E-03 0.281E-03
   0.254E+02 -.375E+01 -.107E+02   -.292E+02 0.526E+01 0.129E+02   -.171E+01 0.203E+01 0.818E+00   0.899E-04 -.425E-03 -.281E-03
   -.254E+02 0.375E+01 0.107E+02   0.292E+02 -.526E+01 -.129E+02   0.171E+01 -.203E+01 -.818E+00   -.899E-04 0.425E-03 0.281E-03
 -----------------------------------------------------------------------------------------------
   0.536E-12 -.383E-11 -.898E-12   0.000E+00 -.444E-14 -.888E-14   -.444E-15 -.888E-15 -.444E-15   0.142E-14 -.258E-14 -.400E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.87995     -2.17193     -1.39041        -5.582367      3.538111      3.030824
      2.11090     -2.35624     -1.70753         5.582367     -3.538111     -3.030824
      2.16120     -0.77941      0.53030        -5.582367      3.538111      3.030824
      3.39216     -0.96372      0.21318         5.582367     -3.538111     -3.030824
      1.71365      0.11309     -1.00146        -5.582367      3.538111      3.030824
      2.94460     -0.07122     -1.31858         5.582367     -3.538111     -3.030824
      3.34526     -1.77667     -1.24379        -5.582367      3.538111      3.030824
      4.57622     -1.96098     -1.56091         5.582367     -3.538111     -3.030824
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -46.87791770 eV

  energy  without entropy=      -46.86666203  energy(sigma->0) =      -46.87228987
 
 d Force =-0.3901515E+00[-0.100E+02, 0.924E+01]  d Energy =-0.1693026E+01 0.130E+01
 d Force = 0.3915552E+02[-0.275E+02, 0.106E+03]  d Ewald  = 0.2761182E+02 0.115E+02


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


    POTLOK:  cpu time    0.0571: real time    0.0572


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


 Steepest descent step on ions:
 trial-energy change:    1.693026  1 .order    0.390152   -9.243674   10.023977
  (g-gl).g = 0.924E+01      g.g   = 0.924E+01  gl.gl    = 0.000E+00
 g(Force)  = 0.924E+01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.38380  (harmonic =   0.47975) maximal distance =0.08417330
 next E    =   -50.271145   (d E  =  -1.70020)


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


    WAVPRE:  cpu time    0.0107: real time    0.0107
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0481: real time    0.0481
     LOOP+:  cpu time   13.6708: real time   13.6839


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


    POTLOK:  cpu time    0.0486: real time    0.0486
    SETDIJ:  cpu time    0.0060: real time    0.0060
     EDDAV:  cpu time    1.0214: real time    1.0215
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0878: real time    0.0878
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1672: real time    1.1673

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2685622E+01  (-0.4228268E+02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7934449 magnetization 

 Broyden mixing:
  rms(total) = 0.93990E+00    rms(broyden)= 0.93982E+00
  rms(prec ) = 0.13317E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.17325397
  -Hartree energ DENC   =       -72.99491262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.63003346
  PAW double counting   =      3819.31312469    -3825.04127489
  entropy T*S    EENTRO =        -0.00780598
  eigenvalues    EBANDS =       119.97446892
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.56354108 eV

  energy without entropy =      -49.55573510  energy(sigma->0) =      -49.55963809


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




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


    POTLOK:  cpu time    0.0441: real time    0.0441
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0717: real time    1.0718
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0832: real time    0.0833
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.2077: real time    1.2078

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4999094E+00  (-0.1190917E+01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8030942 magnetization 

 Broyden mixing:
  rms(total) = 0.39718E+00    rms(broyden)= 0.39716E+00
  rms(prec ) = 0.65840E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  0.7874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.17325397
  -Hartree energ DENC   =       -73.20706237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.60569558
  PAW double counting   =      4476.85477127    -4482.47780911
  entropy T*S    EENTRO =        -0.01012106
  eigenvalues    EBANDS =       119.60824987
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.06345047 eV

  energy without entropy =      -50.05332941  energy(sigma->0) =      -50.05838994


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




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


    POTLOK:  cpu time    0.0458: real time    0.0458
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    1.1276: real time    1.1277
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0966: real time    0.0966
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2785: real time    1.2786

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) : 0.1745471E+00  (-0.2799260E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7988032 magnetization 

 Broyden mixing:
  rms(total) = 0.25344E+00    rms(broyden)= 0.25344E+00
  rms(prec ) = 0.35786E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4582
  1.1459  1.7705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.17325397
  -Hartree energ DENC   =       -74.28955726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.66794732
  PAW double counting   =      4217.74101126    -4223.39116038
  entropy T*S    EENTRO =        -0.01038468
  eigenvalues    EBANDS =       120.83041498
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.88890341 eV

  energy without entropy =      -49.87851873  energy(sigma->0) =      -49.88371107


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




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


    POTLOK:  cpu time    0.0473: real time    0.0473
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.2392: real time    1.2393
       DOS:  cpu time    0.0025: real time    0.0025
    CHARGE:  cpu time    0.1074: real time    0.1074
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.4032: real time    1.4032

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) : 0.5085267E-01  (-0.1238571E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7952951 magnetization 

 Broyden mixing:
  rms(total) = 0.48472E-01    rms(broyden)= 0.48469E-01
  rms(prec ) = 0.57013E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4742
  1.0187  1.7992  1.6048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.17325397
  -Hartree energ DENC   =       -75.34147347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.72886616
  PAW double counting   =      3859.22280318    -3864.88897487
  entropy T*S    EENTRO =        -0.01064907
  eigenvalues    EBANDS =       121.88855199
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.83805074 eV

  energy without entropy =      -49.82740167  energy(sigma->0) =      -49.83272620


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




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


    POTLOK:  cpu time    0.0534: real time    0.0534
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    1.1672: real time    1.1673
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0925: real time    0.0925
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.3225: real time    1.3226

 eigenvalue-minimisations  :  1698
 total energy-change (2. order) :-0.1537910E-02  (-0.1636353E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7950219 magnetization 

 Broyden mixing:
  rms(total) = 0.19203E-01    rms(broyden)= 0.19203E-01
  rms(prec ) = 0.22239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5736
  2.6418  1.7679  1.0802  0.8045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.17325397
  -Hartree energ DENC   =       -75.23497671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.71670559
  PAW double counting   =      3791.28295956    -3796.94051523
  entropy T*S    EENTRO =        -0.01062884
  eigenvalues    EBANDS =       121.78404165
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.83958865 eV

  energy without entropy =      -49.82895981  energy(sigma->0) =      -49.83427423


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




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


    POTLOK:  cpu time    0.0466: real time    0.0466
    SETDIJ:  cpu time    0.0054: real time    0.0055
     EDDAV:  cpu time    1.1914: real time    1.1915
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0918: real time    0.0918
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.3384: real time    1.3385

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.1325213E-04  (-0.1254945E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7950502 magnetization 

 Broyden mixing:
  rms(total) = 0.39298E-02    rms(broyden)= 0.39298E-02
  rms(prec ) = 0.49661E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5184
  2.4568  1.7143  1.4527  0.9262  1.0420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.17325397
  -Hartree energ DENC   =       -75.20437828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.71238927
  PAW double counting   =      3751.73736906    -3757.39030726
  entropy T*S    EENTRO =        -0.01061959
  eigenvalues    EBANDS =       121.75311956
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.83960190 eV

  energy without entropy =      -49.82898231  energy(sigma->0) =      -49.83429210


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




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


    POTLOK:  cpu time    0.0463: real time    0.0463
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.1428: real time    1.1428
       DOS:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    1.1968: real time    1.1969

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) : 0.3128628E-06  (-0.7608855E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7950502 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1536.17325397
  -Hartree energ DENC   =       -75.21629870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.71363674
  PAW double counting   =      3757.42047043    -3763.07398194
  entropy T*S    EENTRO =        -0.01061976
  eigenvalues    EBANDS =       121.76436630
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.83960158 eV

  energy without entropy =      -49.82898183  energy(sigma->0) =      -49.83429171


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0210       2 -42.0210       3 -42.0210       4 -42.0210       5 -42.0210
       6 -42.0210       7 -42.0210       8 -42.0210
 
 
 
 E-fermi :  17.0922     XC(G=0): -14.7869     alpha+bet :-22.8049

 Fermi energy:        17.0921965352

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1601      2.00000
      2      -5.9696      2.00000
      3      -1.9415      2.00000
      4      -1.8964      2.00000
      5       1.2095      2.00000
      6       1.3209      2.00000
      7       3.0363      2.00000
      8       3.3398      2.00000
      9       4.0969      2.00000
     10       6.9828      2.00000
     11       7.3812      2.00000
     12       7.3835      2.00000
     13       9.0157      2.00000
     14       9.0519      2.00000
     15      14.1423      2.00000
     16      16.6486      2.00000
     17      17.0274      1.64053
     18      18.3825      0.00000
     19      18.7164      0.00000
     20      20.0503      0.00000
     21      21.4447      0.00000
     22      22.1163      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.3081      2.00000
      2      -4.8511      2.00000
      3      -4.2033      2.00000
      4      -0.8666      2.00000
      5      -0.1987      2.00000
      6       1.2236      2.00000
      7       1.9115      2.00000
      8       2.3930      2.00000
      9       4.7003      2.00000
     10       4.8195      2.00000
     11       6.1774      2.00000
     12       6.2287      2.00000
     13       6.2555      2.00000
     14      10.7603      2.00000
     15      14.2886      2.00000
     16      14.8397      2.00000
     17      18.3302      0.00000
     18      18.3837      0.00000
     19      22.2563      0.00000
     20      23.7608      0.00000
     21      23.8262      0.00000
     22      24.3431      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.5373      2.00000
      2      -5.4916      2.00000
      3      -4.3083      2.00000
      4      -3.0938      2.00000
      5      -0.3826      2.00000
      6       0.8993      2.00000
      7       2.6559      2.00000
      8       4.1077      2.00000
      9       4.4337      2.00000
     10       4.6864      2.00000
     11       6.7854      2.00000
     12       8.0732      2.00000
     13       8.5196      2.00000
     14       9.0374      2.00000
     15      13.3470      2.00000
     16      14.4137      2.00000
     17      17.4032      0.00001
     18      18.2070      0.00000
     19      21.1989      0.00000
     20      21.5948      0.00000
     21      22.4303      0.00000
     22      25.2928      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9031      2.00000
      2      -5.4751      2.00000
      3      -3.9650      2.00000
      4      -1.8953      2.00000
      5      -0.4417      2.00000
      6       2.2440      2.00000
      7       3.8596      2.00000
      8       4.2248      2.00000
      9       5.4616      2.00000
     10       5.7254      2.00000
     11       8.1617      2.00000
     12       8.5734      2.00000
     13       8.8267      2.00000
     14       9.9640      2.00000
     15      14.5226      2.00000
     16      14.8207      2.00000
     17      16.9451      1.96245
     18      16.9842      1.87325
     19      18.5100      0.00000
     20      19.2097      0.00000
     21      21.4766      0.00000
     22      22.0782      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0016      2.00000
      2      -6.2436      2.00000
      3      -5.2739      2.00000
      4      -0.8201      2.00000
      5      -0.5015      2.00000
      6       1.3619      2.00000
      7       2.0881      2.00000
      8       5.1154      2.00000
      9       6.1112      2.00000
     10       6.6697      2.00000
     11       7.7129      2.00000
     12       7.7728      2.00000
     13       8.8295      2.00000
     14      10.0127      2.00000
     15      16.0957      2.00000
     16      16.6700      2.00000
     17      16.8236      1.99985
     18      18.6920      0.00000
     19      19.2161      0.00000
     20      21.0795      0.00000
     21      21.7336      0.00000
     22      22.9082      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7356      2.00000
      2      -5.5600      2.00000
      3      -2.7411      2.00000
      4      -1.8097      2.00000
      5      -1.4174      2.00000
      6       1.2587      2.00000
      7       2.2184      2.00000
      8       2.6620      2.00000
      9       3.2910      2.00000
     10       4.1308      2.00000
     11       4.6363      2.00000
     12       5.1678      2.00000
     13       9.8673      2.00000
     14      10.4346      2.00000
     15      17.0517      1.43357
     16      18.8789      0.00000
     17      19.2971      0.00000
     18      20.2338      0.00000
     19      20.6490      0.00000
     20      22.2455      0.00000
     21      23.1775      0.00000
     22      23.7142      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -7.1528      2.00000
      2      -6.2682      2.00000
      3      -5.6193      2.00000
      4      -1.1880      2.00000
      5      -0.4075      2.00000
      6       0.3230      2.00000
      7       2.0699      2.00000
      8       2.1232      2.00000
      9       2.9181      2.00000
     10       4.1353      2.00000
     11       6.9026      2.00000
     12       8.2995      2.00000
     13       8.6326      2.00000
     14      11.9627      2.00000
     15      15.1944      2.00000
     16      17.0349      1.58213
     17      17.8618      0.00000
     18      20.5258      0.00000
     19      20.5432      0.00000
     20      21.2875      0.00000
     21      23.0917      0.00000
     22      24.0115      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1836      2.00000
      2      -7.6878      2.00000
      3      -4.1330      2.00000
      4      -2.2183      2.00000
      5      -0.7398      2.00000
      6      -0.0259      2.00000
      7       2.9052      2.00000
      8       5.0503      2.00000
      9       6.6351      2.00000
     10       7.7734      2.00000
     11       9.2915      2.00000
     12       9.8674      2.00000
     13      10.5543      2.00000
     14      10.6214      2.00000
     15      12.2260      2.00000
     16      12.5930      2.00000
     17      18.2532      0.00000
     18      18.6056      0.00000
     19      19.0395      0.00000
     20      20.3888      0.00000
     21      21.8658      0.00000
     22      23.7887      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2720      2.00000
      2      -7.4747      2.00000
      3      -3.5333      2.00000
      4      -3.5305      2.00000
      5      -0.7760      2.00000
      6       0.6641      2.00000
      7       2.8629      2.00000
      8       5.4598      2.00000
      9       6.6714      2.00000
     10       7.3887      2.00000
     11       9.5844      2.00000
     12       9.8683      2.00000
     13      10.0228      2.00000
     14      10.5560      2.00000
     15      12.5033      2.00000
     16      12.7043      2.00000
     17      18.1838      0.00000
     18      18.4558      0.00000
     19      19.3333      0.00000
     20      20.5388      0.00000
     21      21.5136      0.00000
     22      23.4025      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8466      2.00000
      2      -6.3066      2.00000
      3      -6.0225      2.00000
      4      -1.0104      2.00000
      5      -0.9117      2.00000
      6       0.8132      2.00000
      7       2.0064      2.00000
      8       2.9757      2.00000
      9       3.0716      2.00000
     10       3.3272      2.00000
     11       6.8856      2.00000
     12       8.1869      2.00000
     13       8.2245      2.00000
     14      12.6466      2.00000
     15      14.7253      2.00000
     16      16.7771      1.99999
     17      18.7745      0.00000
     18      20.8376      0.00000
     19      20.9192      0.00000
     20      21.8862      0.00000
     21      22.1050      0.00000
     22      22.5599      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.9319      2.00000
      2      -4.7509      2.00000
      3      -2.6393      2.00000
      4      -2.2799      2.00000
      5      -1.3973      2.00000
      6       0.9360      2.00000
      7       1.2952      2.00000
      8       2.0162      2.00000
      9       2.8683      2.00000
     10       5.2502      2.00000
     11       5.3327      2.00000
     12       5.9331      2.00000
     13       9.1770      2.00000
     14      11.0189      2.00000
     15      17.2350      0.04344
     16      18.8245      0.00000
     17      20.4323      0.00000
     18      20.6806      0.00000
     19      20.8407      0.00000
     20      21.4589      0.00000
     21      21.9597      0.00000
     22      22.5822      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1361      2.00000
      2      -6.0827      2.00000
      3      -4.2781      2.00000
      4      -2.1930      2.00000
      5      -1.6037      2.00000
      6       2.5268      2.00000
      7       2.6959      2.00000
      8       5.3159      2.00000
      9       5.5480      2.00000
     10       6.2190      2.00000
     11       7.5138      2.00000
     12       8.3337      2.00000
     13       8.8217      2.00000
     14      10.3128      2.00000
     15      16.4785      2.00000
     16      16.9686      1.91958
     17      17.8105      0.00000
     18      18.9145      0.00000
     19      19.4411      0.00000
     20      19.7274      0.00000
     21      21.5827      0.00000
     22      22.1291      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9179      2.00000
      2      -5.3980      2.00000
      3      -3.6671      2.00000
      4      -1.9578      2.00000
      5      -1.2551      2.00000
      6       2.5160      2.00000
      7       3.6096      2.00000
      8       4.9435      2.00000
      9       5.2854      2.00000
     10       5.7444      2.00000
     11       7.9795      2.00000
     12       8.8198      2.00000
     13       8.8487      2.00000
     14      10.3988      2.00000
     15      14.8081      2.00000
     16      14.8811      2.00000
     17      16.2802      2.00000
     18      17.0892      1.03360
     19      18.3228      0.00000
     20      18.4889      0.00000
     21      21.0183      0.00000
     22      22.5176      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.5030      2.00000
      2      -5.7109      2.00000
      3      -3.8235      2.00000
      4      -3.4631      2.00000
      5       0.2766      2.00000
      6       0.7131      2.00000
      7       1.7052      2.00000
      8       3.9746      2.00000
      9       4.0575      2.00000
     10       5.6653      2.00000
     11       7.5602      2.00000
     12       8.1648      2.00000
     13       8.2706      2.00000
     14       8.5884      2.00000
     15      13.8842      2.00000
     16      14.4888      2.00000
     17      17.2314      0.04901
     18      17.3410      0.00043
     19      20.9777      0.00000
     20      21.8887      0.00000
     21      23.3456      0.00000
     22      24.3931      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4191      2.00000
      2      -4.0925      2.00000
      3      -3.9375      2.00000
      4      -2.1365      2.00000
      5      -0.8982      2.00000
      6       1.7510      2.00000
      7       2.1790      2.00000
      8       3.2599      2.00000
      9       3.6142      2.00000
     10       5.1950      2.00000
     11       5.7291      2.00000
     12       5.7790      2.00000
     13       7.3488      2.00000
     14      10.9170      2.00000
     15      14.0199      2.00000
     16      14.7458      2.00000
     17      19.0322      0.00000
     18      19.8259      0.00000
     19      21.3254      0.00000
     20      23.0034      0.00000
     21      23.3770      0.00000
     22      23.6225      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2191      2.00000
      2      -5.5124      2.00000
      3      -2.6003      2.00000
      4      -1.6681      2.00000
      5       0.8218      2.00000
      6       1.2585      2.00000
      7       2.4451      2.00000
      8       3.7046      2.00000
      9       4.7563      2.00000
     10       7.0647      2.00000
     11       7.3049      2.00000
     12       7.7571      2.00000
     13       8.8159      2.00000
     14       9.0626      2.00000
     15      14.5517      2.00000
     16      16.0037      2.00000
     17      17.9797      0.00000
     18      18.1681      0.00000
     19      18.4373      0.00000
     20      20.4196      0.00000
     21      21.5538      0.00000
     22      21.6029      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1697      2.00000
      2      -8.5764      2.00000
      3      -1.3384      2.00000
      4       0.8978      2.00000
      5       1.3782      2.00000
      6       1.8816      2.00000
      7       2.0767      2.00000
      8       4.2562      2.00000
      9       4.4709      2.00000
     10       4.9196      2.00000
     11       5.2663      2.00000
     12       7.7716      2.00000
     13       7.8416      2.00000
     14       9.1945      2.00000
     15      15.9359      2.00000
     16      17.9785      0.00000
     17      19.2364      0.00000
     18      19.4406      0.00000
     19      19.7417      0.00000
     20      20.0474      0.00000
     21      20.2829      0.00000
     22      21.0760      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2883      2.00000
      2      -7.0258      2.00000
      3      -3.5273      2.00000
      4      -1.5111      2.00000
      5      -0.0602      2.00000
      6       1.8964      2.00000
      7       2.3194      2.00000
      8       2.8227      2.00000
      9       3.4433      2.00000
     10       4.5279      2.00000
     11       4.9535      2.00000
     12       7.1894      2.00000
     13       9.1496      2.00000
     14      10.8729      2.00000
     15      15.2907      2.00000
     16      15.6342      2.00000
     17      17.3322      0.00069
     18      17.7383      0.00000
     19      20.9466      0.00000
     20      22.7958      0.00000
     21      23.1243      0.00000
     22      24.0650      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.6673      2.00000
      2      -5.7210      2.00000
      3      -4.6084      2.00000
      4      -4.5063      2.00000
      5      -0.6544      2.00000
      6       0.0910      2.00000
      7       2.4382      2.00000
      8       4.7449      2.00000
      9       6.5833      2.00000
     10       6.8750      2.00000
     11       6.9259      2.00000
     12       8.2105      2.00000
     13       8.7788      2.00000
     14      10.0281      2.00000
     15      11.3604      2.00000
     16      11.7789      2.00000
     17      18.0018      0.00000
     18      20.1252      0.00000
     19      21.0075      0.00000
     20      21.8924      0.00000
     21      22.6457      0.00000
     22      23.8073      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9585      2.00000
      2      -8.1706      2.00000
      3      -3.4931      2.00000
      4      -0.9534      2.00000
      5       1.7641      2.00000
      6       2.0506      2.00000
      7       3.5857      2.00000
      8       4.4535      2.00000
      9       4.8475      2.00000
     10       6.0324      2.00000
     11       6.6098      2.00000
     12       7.8135      2.00000
     13       9.0604      2.00000
     14       9.4123      2.00000
     15      15.4016      2.00000
     16      15.6462      2.00000
     17      16.6833      2.00000
     18      17.7242      0.00000
     19      19.6018      0.00000
     20      19.8305      0.00000
     21      21.6790      0.00000
     22      21.9467      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9479      2.00000
      2      -7.6979      2.00000
      3      -5.5218      2.00000
      4      -3.1429      2.00000
      5       1.5818      2.00000
      6       3.3390      2.00000
      7       4.2170      2.00000
      8       4.4235      2.00000
      9       5.4564      2.00000
     10       6.8238      2.00000
     11       7.4619      2.00000
     12       7.6635      2.00000
     13       8.4407      2.00000
     14       8.8248      2.00000
     15      15.7716      2.00000
     16      15.9239      2.00000
     17      17.2411      0.03527
     18      17.7732      0.00000
     19      18.7961      0.00000
     20      22.1760      0.00000
     21      23.0646      0.00000
     22      23.5931      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6577      2.00000
      2      -6.9405      2.00000
      3      -2.2215      2.00000
      4      -2.0506      2.00000
      5      -0.9467      2.00000
      6      -0.5949      2.00000
      7       0.5866      2.00000
      8       1.3130      2.00000
      9       4.9031      2.00000
     10       5.9940      2.00000
     11       6.3081      2.00000
     12       6.4972      2.00000
     13      10.5055      2.00000
     14      11.6858      2.00000
     15      16.2542      2.00000
     16      16.9010      1.99314
     17      17.9490      0.00000
     18      19.3791      0.00000
     19      20.1623      0.00000
     20      20.5581      0.00000
     21      21.5251      0.00000
     22      22.9782      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.7575      2.00000
      2      -5.3426      2.00000
      3      -4.8631      2.00000
      4      -3.7255      2.00000
      5      -2.7743      2.00000
      6      -1.8383      2.00000
      7       3.5981      2.00000
      8       5.1093      2.00000
      9       5.1491      2.00000
     10       5.3250      2.00000
     11       6.7987      2.00000
     12       7.6145      2.00000
     13      10.1201      2.00000
     14      11.0259      2.00000
     15      16.0227      2.00000
     16      16.0822      2.00000
     17      17.5183      0.00000
     18      18.0659      0.00000
     19      19.0469      0.00000
     20      19.5904      0.00000
     21      20.7130      0.00000
     22      23.3295      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1770      2.00000
      2      -7.0259      2.00000
      3      -6.7110      2.00000
      4      -4.4506      2.00000
      5       0.7277      2.00000
      6       2.8672      2.00000
      7       3.8643      2.00000
      8       5.4254      2.00000
      9       6.7579      2.00000
     10       7.4459      2.00000
     11       8.0836      2.00000
     12       9.0295      2.00000
     13      10.5078      2.00000
     14      11.5689      2.00000
     15      11.6086      2.00000
     16      11.9240      2.00000
     17      18.2778      0.00000
     18      18.5745      0.00000
     19      19.2347      0.00000
     20      19.8862      0.00000
     21      20.1864      0.00000
     22      23.4048      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4417      2.00000
      2      -6.3778      2.00000
      3      -6.2726      2.00000
      4      -5.5606      2.00000
      5       1.4110      2.00000
      6       2.8772      2.00000
      7       3.0288      2.00000
      8       5.8778      2.00000
      9       7.4750      2.00000
     10       7.5340      2.00000
     11       7.7067      2.00000
     12       8.9623      2.00000
     13      10.5047      2.00000
     14      10.6757      2.00000
     15      11.5968      2.00000
     16      12.7377      2.00000
     17      18.3781      0.00000
     18      18.5647      0.00000
     19      18.6334      0.00000
     20      18.8377      0.00000
     21      21.3893      0.00000
     22      22.6963      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.1898      2.00000
      2      -5.7730      2.00000
      3      -5.4530      2.00000
      4      -3.5606      2.00000
      5      -2.4420      2.00000
      6      -1.8763      2.00000
      7       3.6995      2.00000
      8       5.0285      2.00000
      9       5.3891      2.00000
     10       5.8626      2.00000
     11       6.2325      2.00000
     12       7.5971      2.00000
     13       9.0140      2.00000
     14      12.2431      2.00000
     15      14.5852      2.00000
     16      17.1488      0.42330
     17      17.7741      0.00000
     18      17.8814      0.00000
     19      19.3617      0.00000
     20      20.4398      0.00000
     21      20.7777      0.00000
     22      24.5649      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2743      2.00000
      2      -5.8080      2.00000
      3      -2.5934      2.00000
      4      -1.7692      2.00000
      5      -1.0300      2.00000
      6      -0.9829      2.00000
      7       0.2447      2.00000
      8       1.1226      2.00000
      9       4.2139      2.00000
     10       6.6740      2.00000
     11       6.7243      2.00000
     12       6.9883      2.00000
     13      10.4332      2.00000
     14      11.9427      2.00000
     15      16.7120      2.00000
     16      17.8072      0.00000
     17      18.0700      0.00000
     18      18.9196      0.00000
     19      19.1783      0.00000
     20      20.3371      0.00000
     21      20.9718      0.00000
     22      23.1074      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3560      2.00000
      2      -6.9992      2.00000
      3      -5.0384      2.00000
      4      -3.9476      2.00000
      5       0.6462      2.00000
      6       3.3149      2.00000
      7       4.6630      2.00000
      8       5.6678      2.00000
      9       5.7635      2.00000
     10       6.1254      2.00000
     11       7.2716      2.00000
     12       7.5402      2.00000
     13       7.8941      2.00000
     14       9.4436      2.00000
     15      16.2502      2.00000
     16      16.7543      2.00000
     17      17.1758      0.23712
     18      17.2852      0.00635
     19      20.7545      0.00000
     20      21.2563      0.00000
     21      22.2015      0.00000
     22      22.7517      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0019      2.00000
      2      -8.1046      2.00000
      3      -2.5869      2.00000
      4      -2.4285      2.00000
      5       2.0516      2.00000
      6       2.4797      2.00000
      7       3.3653      2.00000
      8       3.9727      2.00000
      9       5.6054      2.00000
     10       5.9565      2.00000
     11       6.0866      2.00000
     12       8.5666      2.00000
     13       9.2114      2.00000
     14       9.3125      2.00000
     15      15.5795      2.00000
     16      16.3504      2.00000
     17      16.7133      2.00000
     18      18.0398      0.00000
     19      18.5733      0.00000
     20      18.7829      0.00000
     21      20.6634      0.00000
     22      22.0130      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5574      2.00000
      2      -5.9338      2.00000
      3      -5.2493      2.00000
      4      -3.3289      2.00000
      5      -1.1998      2.00000
      6      -0.2102      2.00000
      7       2.9653      2.00000
      8       5.0570      2.00000
      9       5.5863      2.00000
     10       6.6545      2.00000
     11       7.5129      2.00000
     12       8.6756      2.00000
     13       8.9665      2.00000
     14       9.3721      2.00000
     15      11.2683      2.00000
     16      12.7056      2.00000
     17      18.7246      0.00000
     18      19.3454      0.00000
     19      19.4820      0.00000
     20      21.6977      0.00000
     21      21.8891      0.00000
     22      22.7929      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6342      2.00000
      2      -6.3947      2.00000
      3      -3.1607      2.00000
      4      -2.2483      2.00000
      5      -0.4028      2.00000
      6       1.3782      2.00000
      7       2.5028      2.00000
      8       3.5749      2.00000
      9       3.9505      2.00000
     10       4.0714      2.00000
     11       4.7279      2.00000
     12       7.5787      2.00000
     13       8.7507      2.00000
     14      11.1915      2.00000
     15      14.4656      2.00000
     16      17.0080      1.76621
     17      17.3739      0.00007
     18      20.2076      0.00000
     19      20.4775      0.00000
     20      20.5208      0.00000
     21      21.0773      0.00000
     22      24.6126      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3498      2.00000
      2      -8.2659      2.00000
      3      -0.6594      2.00000
      4      -0.0973      2.00000
      5       0.9428      2.00000
      6       1.0300      2.00000
      7       2.5783      2.00000
      8       4.5758      2.00000
      9       4.7489      2.00000
     10       5.2728      2.00000
     11       5.8728      2.00000
     12       6.9885      2.00000
     13       8.5182      2.00000
     14       8.8019      2.00000
     15      16.7759      1.99999
     16      18.3532      0.00000
     17      18.5307      0.00000
     18      18.8899      0.00000
     19      18.9570      0.00000
     20      20.5935      0.00000
     21      20.8092      0.00000
     22      21.7868      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
  9.240  12.266   0.003   0.001   0.001  -0.008  -0.003  -0.004
 12.266  16.280   0.003   0.001   0.001  -0.011  -0.003  -0.006
  0.003   0.003  -3.478  -0.002   0.003   6.804   0.004  -0.005
  0.001   0.001  -0.002  -3.478  -0.001   0.004   6.805   0.003
  0.001   0.001   0.003  -0.001  -3.476  -0.005   0.003   6.800
 -0.008  -0.011   6.804   0.004  -0.005 -15.394  -0.007   0.009
 -0.003  -0.003   0.004   6.805   0.003  -0.007 -15.394  -0.006
 -0.004  -0.006  -0.005   0.003   6.800   0.009  -0.006 -15.384
 total augmentation occupancy for first ion, spin component:           1
  8.965  -4.344   0.191   0.056   0.249   0.045   0.020   0.032
 -4.344   2.316  -0.145  -0.036  -0.153  -0.029  -0.015  -0.015
  0.191  -0.145   1.663   0.061  -0.049   0.148   0.022  -0.012
  0.056  -0.036   0.061   1.626  -0.051   0.022   0.136   0.000
  0.249  -0.153  -0.049  -0.051   1.744  -0.012   0.000   0.156
  0.045  -0.029   0.148   0.022  -0.012   0.017   0.002  -0.002
  0.020  -0.015   0.022   0.136   0.000   0.002   0.017   0.001
  0.032  -0.015  -0.012   0.000   0.156  -0.002   0.001   0.017


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


    CHARGE:  cpu time    0.0920: real time    0.0920
    FORLOC:  cpu time    0.0035: real time    0.0035
    FORNL :  cpu time    0.2167: real time    0.2167
    STRESS:  cpu time    0.4817: real time    0.4818
    FORCOR:  cpu time    0.0472: real time    0.0472
    FORHAR:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0011: real time    0.0011
    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   149.53378   149.53378   149.53378
  Ewald    -567.25071  -499.99233  -468.93267   -84.92271    25.97261    28.04818
  Hartree     5.05626    27.59387    42.56898   -19.13257    -3.32851     6.89729
  E(xc)    -127.16924  -126.92832  -126.79441    -0.20396     0.06123     0.25533
  Local      47.84430   -30.56760   -71.61393    90.46653   -18.20670   -30.30316
  n-local   -27.41604   -28.61351   -32.02424    -0.20294     4.47670     0.27995
  augment    -3.19249    -3.24956    -3.24962     0.08894    -0.06317    -0.02470
  Kinetic   537.47981   548.87227   579.72810     7.14557   -44.13145    -5.01506
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.88567    36.64858    69.21600    -6.76113   -35.21931     0.13783
  in kB     678.34105  1670.07844  3154.17811  -308.10532 -1604.94638     6.28076
  external pressure =     1834.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.138E+02 0.193E+02 0.845E+01   -.154E+02 -.220E+02 -.934E+01   0.692E+00 0.291E+01 0.608E+00   -.139E-02 0.310E-03 -.975E-04
   -.138E+02 -.193E+02 -.845E+01   0.154E+02 0.220E+02 0.934E+01   -.692E+00 -.291E+01 -.608E+00   0.139E-02 -.310E-03 0.975E-04
   0.138E+02 0.193E+02 0.845E+01   -.154E+02 -.220E+02 -.934E+01   0.692E+00 0.291E+01 0.608E+00   -.139E-02 0.310E-03 -.975E-04
   -.138E+02 -.193E+02 -.845E+01   0.154E+02 0.220E+02 0.934E+01   -.692E+00 -.291E+01 -.608E+00   0.139E-02 -.310E-03 0.975E-04
   0.138E+02 0.193E+02 0.845E+01   -.154E+02 -.220E+02 -.934E+01   0.692E+00 0.291E+01 0.608E+00   -.139E-02 0.310E-03 -.975E-04
   -.138E+02 -.193E+02 -.845E+01   0.154E+02 0.220E+02 0.934E+01   -.692E+00 -.291E+01 -.608E+00   0.139E-02 -.310E-03 0.975E-04
   0.138E+02 0.193E+02 0.845E+01   -.154E+02 -.220E+02 -.934E+01   0.692E+00 0.291E+01 0.608E+00   -.139E-02 0.310E-03 -.975E-04
   -.138E+02 -.193E+02 -.845E+01   0.154E+02 0.220E+02 0.934E+01   -.692E+00 -.291E+01 -.608E+00   0.139E-02 -.310E-03 0.975E-04
 -----------------------------------------------------------------------------------------------
   0.106E-11 -.304E-11 -.123E-11   -.355E-14 0.142E-13 -.711E-14   0.444E-15 -.178E-14 0.000E+00   -.803E-15 -.844E-14 -.188E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.85244     -2.03678     -1.34410        -0.877902      0.167419     -0.284434
      2.13841     -2.49138     -1.75385         0.877902     -0.167419      0.284434
      2.13369     -0.64426      0.57662        -0.877902      0.167419     -0.284434
      3.41967     -1.09886      0.16686         0.877902     -0.167419      0.284434
      1.68614      0.24823     -0.95514        -0.877902      0.167419     -0.284434
      2.97211     -0.20637     -1.36490         0.877902     -0.167419      0.284434
      3.31775     -1.64153     -1.19748        -0.877902      0.167419     -0.284434
      4.60373     -2.09613     -1.60723         0.877902     -0.167419      0.284434
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.83960158 eV

  energy  without entropy=      -49.82898183  energy(sigma->0) =      -49.83429171
 
 d Force = 0.3222798E+01[ 0.269E+00, 0.618E+01]  d Energy = 0.2961684E+01 0.261E+00
 d Force =-0.3480983E+01[-0.239E+02, 0.169E+02]  d Ewald  =-0.3487585E+00-0.313E+01


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


    POTLOK:  cpu time    0.0507: real time    0.0507


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




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


    WAVPRE:  cpu time    0.0097: real time    0.0097
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0418: real time    0.0418
     LOOP+:  cpu time    9.8825: real time    9.8831


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


    POTLOK:  cpu time    0.0497: real time    0.0497
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    1.1143: real time    1.1143
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    0.0921: real time    0.0921
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2654: real time    1.2654

 eigenvalue-minimisations  :  1644
 total energy-change (2. order) :-0.5425216E-02  (-0.3737586E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7982498 magnetization 

 Broyden mixing:
  rms(total) = 0.18467E-01    rms(broyden)= 0.18461E-01
  rms(prec ) = 0.39842E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1535.47980812
  -Hartree energ DENC   =       -75.53218905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.73054716
  PAW double counting   =      3757.61709657    -3763.27040613
  entropy T*S    EENTRO =        -0.01117619
  eigenvalues    EBANDS =       121.36482932
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.84502711 eV

  energy without entropy =      -49.83385093  energy(sigma->0) =      -49.83943902


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




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


    POTLOK:  cpu time    0.0457: real time    0.0457
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    1.1167: real time    1.1167
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0926: real time    0.0926
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.2636: real time    1.2637

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) : 0.2267416E-03  (-0.7076618E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7980429 magnetization 

 Broyden mixing:
  rms(total) = 0.98948E-02    rms(broyden)= 0.98944E-02
  rms(prec ) = 0.20765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6751
  1.6751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1535.47980812
  -Hartree energ DENC   =       -75.63001339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.73753279
  PAW double counting   =      3759.36517840    -3765.02178124
  entropy T*S    EENTRO =        -0.01109551
  eigenvalues    EBANDS =       121.45910739
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.84480037 eV

  energy without entropy =      -49.83370486  energy(sigma->0) =      -49.83925262


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




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


    POTLOK:  cpu time    0.0461: real time    0.0461
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    1.1237: real time    1.1238
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.0936: real time    0.0936
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2721: real time    1.2722

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) : 0.2793153E-03  (-0.7468818E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7976942 magnetization 

 Broyden mixing:
  rms(total) = 0.18322E-02    rms(broyden)= 0.18317E-02
  rms(prec ) = 0.29119E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4666
  1.1312  1.8020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1535.47980812
  -Hartree energ DENC   =       -75.70874145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.74276082
  PAW double counting   =      3765.94337911    -3771.60282596
  entropy T*S    EENTRO =        -0.01100826
  eigenvalues    EBANDS =       121.53564350
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.84452106 eV

  energy without entropy =      -49.83351280  energy(sigma->0) =      -49.83901693


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




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


    POTLOK:  cpu time    0.0469: real time    0.0469
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.0727: real time    1.0727
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0920: real time    0.0920
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2205: real time    1.2205

 eigenvalue-minimisations  :  1614
 total energy-change (2. order) :-0.5183451E-05  (-0.8022454E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7977308 magnetization 

 Broyden mixing:
  rms(total) = 0.13790E-02    rms(broyden)= 0.13789E-02
  rms(prec ) = 0.16896E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7551
  1.0776  2.4735  1.7142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1535.47980812
  -Hartree energ DENC   =       -75.69530718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.74172022
  PAW double counting   =      3766.67319864    -3772.33220360
  entropy T*S    EENTRO =        -0.01101899
  eigenvalues    EBANDS =       121.52281347
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.84452624 eV

  energy without entropy =      -49.83350725  energy(sigma->0) =      -49.83901675


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




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


    POTLOK:  cpu time    0.0460: real time    0.0460
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    0.8516: real time    0.8517
       DOS:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.9053: real time    0.9054

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1008402E-08  (-0.8893104E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7977308 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1535.47980812
  -Hartree energ DENC   =       -75.68961076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.74121740
  PAW double counting   =      3768.58720431    -3774.24604192
  entropy T*S    EENTRO =        -0.01102139
  eigenvalues    EBANDS =       121.51745492
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.84452624 eV

  energy without entropy =      -49.83350485  energy(sigma->0) =      -49.83901555


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0199       2 -42.0199       3 -42.0199       4 -42.0199       5 -42.0199
       6 -42.0199       7 -42.0199       8 -42.0199
 
 
 
 E-fermi :  17.1104     XC(G=0): -14.7841     alpha+bet :-22.8049

 Fermi energy:        17.1103972025

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1687      2.00000
      2      -5.9907      2.00000
      3      -1.9515      2.00000
      4      -1.9148      2.00000
      5       1.1782      2.00000
      6       1.2718      2.00000
      7       2.9678      2.00000
      8       3.3701      2.00000
      9       4.1326      2.00000
     10       6.9913      2.00000
     11       7.3498      2.00000
     12       7.4154      2.00000
     13       9.0107      2.00000
     14       9.1348      2.00000
     15      14.1690      2.00000
     16      16.5371      2.00000
     17      17.0886      1.24246
     18      18.3295      0.00000
     19      18.7521      0.00000
     20      20.1520      0.00000
     21      21.3533      0.00000
     22      22.1963      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.3187      2.00000
      2      -4.8844      2.00000
      3      -4.2242      2.00000
      4      -0.8526      2.00000
      5      -0.2552      2.00000
      6       1.2412      2.00000
      7       1.8974      2.00000
      8       2.4162      2.00000
      9       4.7006      2.00000
     10       4.8177      2.00000
     11       6.2028      2.00000
     12       6.2358      2.00000
     13       6.2456      2.00000
     14      10.7369      2.00000
     15      14.2491      2.00000
     16      14.8858      2.00000
     17      18.2401      0.00000
     18      18.2949      0.00000
     19      22.3155      0.00000
     20      23.8412      0.00000
     21      23.9222      0.00000
     22      24.3540      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.5495      2.00000
      2      -5.5106      2.00000
      3      -4.3370      2.00000
      4      -3.1240      2.00000
      5      -0.3931      2.00000
      6       0.9256      2.00000
      7       2.6716      2.00000
      8       4.1066      2.00000
      9       4.4335      2.00000
     10       4.7241      2.00000
     11       6.7936      2.00000
     12       8.0480      2.00000
     13       8.4881      2.00000
     14       9.0331      2.00000
     15      13.2906      2.00000
     16      14.3413      2.00000
     17      17.4287      0.00001
     18      18.1989      0.00000
     19      21.1877      0.00000
     20      21.6354      0.00000
     21      22.4768      0.00000
     22      25.2971      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9123      2.00000
      2      -5.4948      2.00000
      3      -3.9836      2.00000
      4      -1.9088      2.00000
      5      -0.4962      2.00000
      6       2.2611      2.00000
      7       3.8291      2.00000
      8       4.2363      2.00000
      9       5.4955      2.00000
     10       5.7468      2.00000
     11       8.1476      2.00000
     12       8.5332      2.00000
     13       8.7805      2.00000
     14      10.0484      2.00000
     15      14.5737      2.00000
     16      14.7798      2.00000
     17      16.8944      1.99775
     18      17.0214      1.79197
     19      18.3846      0.00000
     20      19.2678      0.00000
     21      21.5686      0.00000
     22      22.1198      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0112      2.00000
      2      -6.2572      2.00000
      3      -5.2982      2.00000
      4      -0.8293      2.00000
      5      -0.5404      2.00000
      6       1.3430      2.00000
      7       2.1187      2.00000
      8       5.0978      2.00000
      9       6.0958      2.00000
     10       6.6222      2.00000
     11       7.7499      2.00000
     12       7.8228      2.00000
     13       8.8159      2.00000
     14      10.0346      2.00000
     15      16.0205      2.00000
     16      16.7141      2.00000
     17      16.7624      2.00000
     18      18.5848      0.00000
     19      19.3155      0.00000
     20      21.1360      0.00000
     21      21.7951      0.00000
     22      22.8887      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7470      2.00000
      2      -5.5935      2.00000
      3      -2.7593      2.00000
      4      -1.7774      2.00000
      5      -1.4429      2.00000
      6       1.2604      2.00000
      7       2.2251      2.00000
      8       2.6237      2.00000
      9       3.2327      2.00000
     10       4.1471      2.00000
     11       4.6200      2.00000
     12       5.1753      2.00000
     13       9.9071      2.00000
     14      10.4950      2.00000
     15      17.0545      1.57113
     16      18.7915      0.00000
     17      19.2298      0.00000
     18      20.1481      0.00000
     19      20.7076      0.00000
     20      22.3329      0.00000
     21      23.2020      0.00000
     22      23.7631      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -7.1695      2.00000
      2      -6.2829      2.00000
      3      -5.6427      2.00000
      4      -1.2163      2.00000
      5      -0.3904      2.00000
      6       0.3413      2.00000
      7       2.0785      2.00000
      8       2.0817      2.00000
      9       2.9155      2.00000
     10       4.1383      2.00000
     11       6.8578      2.00000
     12       8.2733      2.00000
     13       8.6845      2.00000
     14      12.0089      2.00000
     15      15.1440      2.00000
     16      17.0588      1.53480
     17      17.7889      0.00000
     18      20.5469      0.00000
     19      20.6051      0.00000
     20      21.2208      0.00000
     21      22.9720      0.00000
     22      23.9740      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1944      2.00000
      2      -7.7002      2.00000
      3      -4.1542      2.00000
      4      -2.2809      2.00000
      5      -0.7108      2.00000
      6      -0.0457      2.00000
      7       2.9330      2.00000
      8       5.0582      2.00000
      9       6.6727      2.00000
     10       7.7887      2.00000
     11       9.2534      2.00000
     12       9.8328      2.00000
     13      10.5655      2.00000
     14      10.6116      2.00000
     15      12.1677      2.00000
     16      12.5306      2.00000
     17      18.3142      0.00000
     18      18.5427      0.00000
     19      19.0976      0.00000
     20      20.4507      0.00000
     21      21.8301      0.00000
     22      23.7851      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2825      2.00000
      2      -7.4871      2.00000
      3      -3.5670      2.00000
      4      -3.5571      2.00000
      5      -0.7890      2.00000
      6       0.6742      2.00000
      7       2.8783      2.00000
      8       5.4625      2.00000
      9       6.7087      2.00000
     10       7.4106      2.00000
     11       9.5342      2.00000
     12       9.8325      2.00000
     13       9.9690      2.00000
     14      10.6448      2.00000
     15      12.4161      2.00000
     16      12.6411      2.00000
     17      18.2375      0.00000
     18      18.4478      0.00000
     19      19.4210      0.00000
     20      20.4625      0.00000
     21      21.5154      0.00000
     22      23.4823      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8623      2.00000
      2      -6.3207      2.00000
      3      -6.0475      2.00000
      4      -1.0464      2.00000
      5      -0.8853      2.00000
      6       0.8245      2.00000
      7       1.9757      2.00000
      8       2.9710      2.00000
      9       3.0712      2.00000
     10       3.3366      2.00000
     11       6.8471      2.00000
     12       8.1601      2.00000
     13       8.2722      2.00000
     14      12.6854      2.00000
     15      14.6806      2.00000
     16      16.8174      1.99997
     17      18.6756      0.00000
     18      20.8319      0.00000
     19      20.9013      0.00000
     20      21.8776      0.00000
     21      22.0655      0.00000
     22      22.5636      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.9439      2.00000
      2      -4.7915      2.00000
      3      -2.6588      2.00000
      4      -2.2533      2.00000
      5      -1.4215      2.00000
      6       0.9518      2.00000
      7       1.3101      2.00000
      8       1.9913      2.00000
      9       2.8165      2.00000
     10       5.2179      2.00000
     11       5.3411      2.00000
     12       5.9328      2.00000
     13       9.2176      2.00000
     14      11.0826      2.00000
     15      17.2464      0.05445
     16      18.7662      0.00000
     17      20.4550      0.00000
     18      20.5567      0.00000
     19      20.7431      0.00000
     20      21.5241      0.00000
     21      22.0049      0.00000
     22      22.5033      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1457      2.00000
      2      -6.0968      2.00000
      3      -4.3110      2.00000
      4      -2.1936      2.00000
      5      -1.6303      2.00000
      6       2.5596      2.00000
      7       2.6598      2.00000
      8       5.2997      2.00000
      9       5.5533      2.00000
     10       6.1784      2.00000
     11       7.5511      2.00000
     12       8.3584      2.00000
     13       8.7951      2.00000
     14      10.3425      2.00000
     15      16.4206      2.00000
     16      16.8886      1.99829
     17      17.9013      0.00000
     18      18.9998      0.00000
     19      19.3344      0.00000
     20      19.7299      0.00000
     21      21.6232      0.00000
     22      22.0328      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9269      2.00000
      2      -5.4199      2.00000
      3      -3.6858      2.00000
      4      -1.9684      2.00000
      5      -1.2986      2.00000
      6       2.5348      2.00000
      7       3.5864      2.00000
      8       4.9433      2.00000
      9       5.3181      2.00000
     10       5.7488      2.00000
     11       7.9748      2.00000
     12       8.7707      2.00000
     13       8.8035      2.00000
     14      10.4971      2.00000
     15      14.8381      2.00000
     16      14.8757      2.00000
     17      16.1916      2.00000
     18      17.1269      0.81554
     19      18.2364      0.00000
     20      18.5322      0.00000
     21      21.1256      0.00000
     22      22.5431      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.5147      2.00000
      2      -5.7315      2.00000
      3      -3.8523      2.00000
      4      -3.4952      2.00000
      5       0.2688      2.00000
      6       0.7314      2.00000
      7       1.7259      2.00000
      8       3.9816      2.00000
      9       4.0924      2.00000
     10       5.6595      2.00000
     11       7.5490      2.00000
     12       8.1360      2.00000
     13       8.2437      2.00000
     14       8.6086      2.00000
     15      13.8351      2.00000
     16      14.3968      2.00000
     17      17.1963      0.22451
     18      17.3992      0.00004
     19      21.0024      0.00000
     20      21.9384      0.00000
     21      23.2860      0.00000
     22      24.3884      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4303      2.00000
      2      -4.1121      2.00000
      3      -3.9829      2.00000
      4      -2.1189      2.00000
      5      -0.9451      2.00000
      6       1.7786      2.00000
      7       2.1536      2.00000
      8       3.2978      2.00000
      9       3.6278      2.00000
     10       5.1763      2.00000
     11       5.7306      2.00000
     12       5.7760      2.00000
     13       7.3589      2.00000
     14      10.8954      2.00000
     15      13.9833      2.00000
     16      14.7828      2.00000
     17      18.9017      0.00000
     18      19.7487      0.00000
     19      21.3901      0.00000
     20      23.0721      0.00000
     21      23.3444      0.00000
     22      23.7012      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2279      2.00000
      2      -5.5345      2.00000
      3      -2.6097      2.00000
      4      -1.6878      2.00000
      5       0.7920      2.00000
      6       1.2096      2.00000
      7       2.4157      2.00000
      8       3.7371      2.00000
      9       4.7523      2.00000
     10       7.0584      2.00000
     11       7.3175      2.00000
     12       7.7882      2.00000
     13       8.8078      2.00000
     14       9.1038      2.00000
     15      14.5753      2.00000
     16      16.0686      2.00000
     17      17.8898      0.00000
     18      18.1356      0.00000
     19      18.4490      0.00000
     20      20.4891      0.00000
     21      21.5282      0.00000
     22      21.6631      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1793      2.00000
      2      -8.5894      2.00000
      3      -1.3591      2.00000
      4       0.8497      2.00000
      5       1.3488      2.00000
      6       1.8581      2.00000
      7       2.0323      2.00000
      8       4.2917      2.00000
      9       4.4468      2.00000
     10       4.9435      2.00000
     11       5.2878      2.00000
     12       7.8229      2.00000
     13       7.8492      2.00000
     14       9.1904      2.00000
     15      15.9768      2.00000
     16      17.9064      0.00000
     17      19.1757      0.00000
     18      19.5603      0.00000
     19      19.7887      0.00000
     20      19.9798      0.00000
     21      20.3527      0.00000
     22      21.1321      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.3000      2.00000
      2      -7.0451      2.00000
      3      -3.5534      2.00000
      4      -1.5447      2.00000
      5      -0.0478      2.00000
      6       1.8929      2.00000
      7       2.3248      2.00000
      8       2.8091      2.00000
      9       3.4490      2.00000
     10       4.5359      2.00000
     11       4.9381      2.00000
     12       7.2265      2.00000
     13       9.1578      2.00000
     14      10.8547      2.00000
     15      15.2397      2.00000
     16      15.5577      2.00000
     17      17.3780      0.00015
     18      17.6791      0.00000
     19      20.9994      0.00000
     20      22.7769      0.00000
     21      23.1331      0.00000
     22      23.9778      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.6819      2.00000
      2      -5.7369      2.00000
      3      -4.6418      2.00000
      4      -4.5299      2.00000
      5      -0.6264      2.00000
      6       0.1013      2.00000
      7       2.4177      2.00000
      8       4.7480      2.00000
      9       6.6005      2.00000
     10       6.9159      2.00000
     11       6.9355      2.00000
     12       8.2142      2.00000
     13       8.7456      2.00000
     14       9.9837      2.00000
     15      11.3213      2.00000
     16      11.7315      2.00000
     17      17.9350      0.00000
     18      20.1405      0.00000
     19      21.0143      0.00000
     20      21.9414      0.00000
     21      22.7309      0.00000
     22      23.8097      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9690      2.00000
      2      -8.1830      2.00000
      3      -3.5155      2.00000
      4      -0.9967      2.00000
      5       1.7755      2.00000
      6       2.0247      2.00000
      7       3.5715      2.00000
      8       4.4468      2.00000
      9       4.8516      2.00000
     10       5.9949      2.00000
     11       6.6498      2.00000
     12       7.8649      2.00000
     13       9.0498      2.00000
     14       9.4010      2.00000
     15      15.3573      2.00000
     16      15.6791      2.00000
     17      16.6245      2.00000
     18      17.7670      0.00000
     19      19.6443      0.00000
     20      19.8967      0.00000
     21      21.6349      0.00000
     22      22.0452      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9588      2.00000
      2      -7.7126      2.00000
      3      -5.5366      2.00000
      4      -3.1649      2.00000
      5       1.5771      2.00000
      6       3.3260      2.00000
      7       4.2346      2.00000
      8       4.3764      2.00000
      9       5.4421      2.00000
     10       6.7495      2.00000
     11       7.5061      2.00000
     12       7.6682      2.00000
     13       8.4817      2.00000
     14       8.8535      2.00000
     15      15.6923      2.00000
     16      15.9659      2.00000
     17      17.1694      0.40408
     18      17.8571      0.00000
     19      18.7315      0.00000
     20      22.2763      0.00000
     21      23.0962      0.00000
     22      23.5942      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6710      2.00000
      2      -6.9641      2.00000
      3      -2.2000      2.00000
      4      -2.0716      2.00000
      5      -0.9833      2.00000
      6      -0.5921      2.00000
      7       0.5731      2.00000
      8       1.2901      2.00000
      9       4.9114      2.00000
     10       6.0262      2.00000
     11       6.2906      2.00000
     12       6.4760      2.00000
     13      10.5352      2.00000
     14      11.6976      2.00000
     15      16.1684      2.00000
     16      16.9398      1.98417
     17      18.0521      0.00000
     18      19.3170      0.00000
     19      20.0764      0.00000
     20      20.5922      0.00000
     21      21.4304      0.00000
     22      22.9180      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.7801      2.00000
      2      -5.3601      2.00000
      3      -4.8996      2.00000
      4      -3.7440      2.00000
      5      -2.7491      2.00000
      6      -1.8175      2.00000
      7       3.5799      2.00000
      8       5.1189      2.00000
      9       5.1335      2.00000
     10       5.2836      2.00000
     11       6.8139      2.00000
     12       7.5885      2.00000
     13      10.1710      2.00000
     14      11.0460      2.00000
     15      15.9486      2.00000
     16      16.0067      2.00000
     17      17.5721      0.00000
     18      18.0151      0.00000
     19      19.1165      0.00000
     20      19.6182      0.00000
     21      20.6399      0.00000
     22      23.2856      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1895      2.00000
      2      -7.0405      2.00000
      3      -6.7252      2.00000
      4      -4.4725      2.00000
      5       0.7227      2.00000
      6       2.8733      2.00000
      7       3.8301      2.00000
      8       5.4530      2.00000
      9       6.7199      2.00000
     10       7.4896      2.00000
     11       8.0963      2.00000
     12       9.0761      2.00000
     13      10.4663      2.00000
     14      11.5132      2.00000
     15      11.5575      2.00000
     16      11.8645      2.00000
     17      18.2942      0.00000
     18      18.6568      0.00000
     19      19.2836      0.00000
     20      19.9112      0.00000
     21      20.1777      0.00000
     22      23.4270      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4532      2.00000
      2      -6.3924      2.00000
      3      -6.2888      2.00000
      4      -5.5807      2.00000
      5       1.4193      2.00000
      6       2.8727      2.00000
      7       3.0009      2.00000
      8       5.8834      2.00000
      9       7.4270      2.00000
     10       7.5751      2.00000
     11       7.7404      2.00000
     12       9.0243      2.00000
     13      10.4625      2.00000
     14      10.6171      2.00000
     15      11.5342      2.00000
     16      12.6725      2.00000
     17      18.3397      0.00000
     18      18.6407      0.00000
     19      18.6965      0.00000
     20      18.9092      0.00000
     21      21.3775      0.00000
     22      22.7519      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.2194      2.00000
      2      -5.7946      2.00000
      3      -5.4680      2.00000
      4      -3.5837      2.00000
      5      -2.4142      2.00000
      6      -1.8649      2.00000
      7       3.6751      2.00000
      8       5.0067      2.00000
      9       5.3580      2.00000
     10       5.8904      2.00000
     11       6.2431      2.00000
     12       7.5610      2.00000
     13       9.0574      2.00000
     14      12.2639      2.00000
     15      14.5211      2.00000
     16      17.2343      0.07979
     17      17.6787      0.00000
     18      17.8209      0.00000
     19      19.4025      0.00000
     20      20.4695      0.00000
     21      20.7168      0.00000
     22      24.6336      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2898      2.00000
      2      -5.8317      2.00000
      3      -2.5830      2.00000
      4      -1.7951      2.00000
      5      -1.0620      2.00000
      6      -0.9682      2.00000
      7       0.2366      2.00000
      8       1.0954      2.00000
      9       4.2379      2.00000
     10       6.6694      2.00000
     11       6.6929      2.00000
     12       7.0053      2.00000
     13      10.4427      2.00000
     14      11.9635      2.00000
     15      16.8002      1.99999
     16      17.8690      0.00000
     17      17.9984      0.00000
     18      18.8598      0.00000
     19      19.0723      0.00000
     20      20.3498      0.00000
     21      20.8671      0.00000
     22      23.0223      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3671      2.00000
      2      -7.0138      2.00000
      3      -5.0549      2.00000
      4      -3.9659      2.00000
      5       0.6287      2.00000
      6       3.3185      2.00000
      7       4.7001      2.00000
      8       5.5941      2.00000
      9       5.7196      2.00000
     10       6.1209      2.00000
     11       7.2445      2.00000
     12       7.5557      2.00000
     13       7.9391      2.00000
     14       9.4823      2.00000
     15      16.1877      2.00000
     16      16.8316      1.99992
     17      17.1976      0.21739
     18      17.2293      0.09266
     19      20.7304      0.00000
     20      21.2006      0.00000
     21      22.2559      0.00000
     22      22.7888      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0118      2.00000
      2      -8.1181      2.00000
      3      -2.6106      2.00000
      4      -2.4600      2.00000
      5       2.0276      2.00000
      6       2.4899      2.00000
      7       3.3468      2.00000
      8       3.9749      2.00000
      9       5.5916      2.00000
     10       5.9226      2.00000
     11       6.1238      2.00000
     12       8.6199      2.00000
     13       9.1910      2.00000
     14       9.3096      2.00000
     15      15.5302      2.00000
     16      16.2921      2.00000
     17      16.7666      2.00000
     18      18.0843      0.00000
     19      18.6207      0.00000
     20      18.8030      0.00000
     21      20.7188      0.00000
     22      22.0333      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5700      2.00000
      2      -5.9532      2.00000
      3      -5.2763      2.00000
      4      -3.3708      2.00000
      5      -1.1719      2.00000
      6      -0.1874      2.00000
      7       2.9563      2.00000
      8       5.0436      2.00000
      9       5.6100      2.00000
     10       6.6813      2.00000
     11       7.5146      2.00000
     12       8.6970      2.00000
     13       8.9227      2.00000
     14       9.3365      2.00000
     15      11.2413      2.00000
     16      12.6561      2.00000
     17      18.6593      0.00000
     18      19.3351      0.00000
     19      19.4204      0.00000
     20      21.7815      0.00000
     21      21.9507      0.00000
     22      22.8081      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6478      2.00000
      2      -6.4110      2.00000
      3      -3.1828      2.00000
      4      -2.2845      2.00000
      5      -0.4080      2.00000
      6       1.3895      2.00000
      7       2.5044      2.00000
      8       3.5785      2.00000
      9       3.9529      2.00000
     10       4.0506      2.00000
     11       4.7566      2.00000
     12       7.5913      2.00000
     13       8.7406      2.00000
     14      11.1894      2.00000
     15      14.4223      2.00000
     16      16.9258      1.99095
     17      17.3893      0.00008
     18      20.1376      0.00000
     19      20.4590      0.00000
     20      20.5338      0.00000
     21      21.1218      0.00000
     22      24.3431      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3598      2.00000
      2      -8.2782      2.00000
      3      -0.6848      2.00000
      4      -0.1254      2.00000
      5       0.9087      2.00000
      6       1.0069      2.00000
      7       2.5229      2.00000
      8       4.6031      2.00000
      9       4.7389      2.00000
     10       5.3130      2.00000
     11       5.8940      2.00000
     12       7.0129      2.00000
     13       8.5241      2.00000
     14       8.7952      2.00000
     15      16.8359      1.99990
     16      18.3997      0.00000
     17      18.5249      0.00000
     18      18.9274      0.00000
     19      18.9576      0.00000
     20      20.5216      0.00000
     21      20.8699      0.00000
     22      21.6772      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
  9.241  12.266   0.003   0.001   0.001  -0.009  -0.003  -0.004
 12.266  16.280   0.004   0.001   0.001  -0.012  -0.004  -0.006
  0.003   0.004  -3.478  -0.002   0.003   6.804   0.004  -0.005
  0.001   0.001  -0.002  -3.478  -0.001   0.004   6.804   0.003
  0.001   0.001   0.003  -0.001  -3.475  -0.005   0.003   6.799
 -0.009  -0.012   6.804   0.004  -0.005 -15.394  -0.007   0.009
 -0.003  -0.004   0.004   6.804   0.003  -0.007 -15.393  -0.006
 -0.004  -0.006  -0.005   0.003   6.799   0.009  -0.006 -15.382
 total augmentation occupancy for first ion, spin component:           1
  8.985  -4.356   0.211   0.068   0.242   0.048   0.022   0.031
 -4.356   2.322  -0.157  -0.043  -0.150  -0.030  -0.016  -0.015
  0.211  -0.157   1.669   0.059  -0.051   0.149   0.022  -0.012
  0.068  -0.043   0.059   1.633  -0.049   0.022   0.137   0.000
  0.242  -0.150  -0.051  -0.049   1.738  -0.012   0.000   0.155
  0.048  -0.030   0.149   0.022  -0.012   0.018   0.002  -0.002
  0.022  -0.016   0.022   0.137   0.000   0.002   0.017   0.001
  0.031  -0.015  -0.012   0.000   0.155  -0.002   0.001   0.017


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


    CHARGE:  cpu time    0.0925: real time    0.0926
    FORLOC:  cpu time    0.0035: real time    0.0035
    FORNL :  cpu time    0.2155: real time    0.2155
    STRESS:  cpu time    0.4483: real time    0.4483
    FORCOR:  cpu time    0.0453: real time    0.0453
    FORHAR:  cpu time    0.0122: real time    0.0122
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -573.43008  -496.14690  -465.90523   -87.05219    25.78975    29.04222
  Hartree     4.24890    28.23843    43.20367   -19.51589    -3.30025     7.07581
  E(xc)    -127.21662  -126.95250  -126.82478    -0.20954     0.06783     0.25768
  Local      53.66365   -34.24932   -74.70860    92.64513   -18.11187   -31.28506
  n-local   -27.64155   -28.68723   -32.34361    -0.25983     4.49366     0.24025
  augment    -3.19686    -3.26955    -3.26593     0.09127    -0.06333    -0.02608
  Kinetic   538.43819   548.06666   580.53402     7.54217   -44.47799    -4.85289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.39941    36.53338    70.22331    -6.75887   -35.60220     0.45193
  in kB     656.18214  1664.82869  3200.08139  -308.00236 -1622.39484    20.59440
  external pressure =     1840.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.134E+02 0.203E+02 0.912E+01   -.150E+02 -.232E+02 -.101E+02   0.741E+00 0.294E+01 0.606E+00   0.107E-04 -.239E-03 -.264E-03
   -.134E+02 -.203E+02 -.912E+01   0.150E+02 0.232E+02 0.101E+02   -.741E+00 -.294E+01 -.606E+00   -.107E-04 0.239E-03 0.264E-03
   0.134E+02 0.203E+02 0.912E+01   -.150E+02 -.232E+02 -.101E+02   0.741E+00 0.294E+01 0.606E+00   0.107E-04 -.239E-03 -.264E-03
   -.134E+02 -.203E+02 -.912E+01   0.150E+02 0.232E+02 0.101E+02   -.741E+00 -.294E+01 -.606E+00   -.107E-04 0.239E-03 0.264E-03
   0.134E+02 0.203E+02 0.912E+01   -.150E+02 -.232E+02 -.101E+02   0.741E+00 0.294E+01 0.606E+00   0.107E-04 -.239E-03 -.264E-03
   -.134E+02 -.203E+02 -.912E+01   0.150E+02 0.232E+02 0.101E+02   -.741E+00 -.294E+01 -.606E+00   -.107E-04 0.239E-03 0.264E-03
   0.134E+02 0.203E+02 0.912E+01   -.150E+02 -.232E+02 -.101E+02   0.741E+00 0.294E+01 0.606E+00   0.107E-04 -.239E-03 -.264E-03
   -.134E+02 -.203E+02 -.912E+01   0.150E+02 0.232E+02 0.101E+02   -.741E+00 -.294E+01 -.606E+00   -.107E-04 0.239E-03 0.264E-03
 -----------------------------------------------------------------------------------------------
   0.139E-11 -.136E-11 -.393E-12   -.355E-14 0.142E-13 -.711E-14   0.333E-15 -.444E-15 0.444E-15   -.391E-14 -.787E-14 -.490E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.85166     -2.03299     -1.34280        -0.839225      0.031824     -0.362680
      2.13919     -2.49517     -1.75515         0.839225     -0.031824      0.362680
      2.13292     -0.64047      0.57792        -0.839225      0.031824     -0.362680
      3.42044     -1.10265      0.16556         0.839225     -0.031824      0.362680
      1.68536      0.25202     -0.95384        -0.839225      0.031824     -0.362680
      2.97289     -0.21016     -1.36620         0.839225     -0.031824      0.362680
      3.31698     -1.63774     -1.19618        -0.839225      0.031824     -0.362680
      4.60450     -2.09992     -1.60853         0.839225     -0.031824      0.362680
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.84452624 eV

  energy  without entropy=      -49.83350485  energy(sigma->0) =      -49.83901555
 
 d Force = 0.4961794E-02[ 0.238E-02, 0.755E-02]  d Energy = 0.4924657E-02 0.371E-04
 d Force =-0.6934980E+00[-0.717E+00,-0.670E+00]  d Ewald  =-0.6934459E+00-0.521E-04


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


    POTLOK:  cpu time    0.0499: real time    0.0499


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




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


    WAVPRE:  cpu time    0.0098: real time    0.0098
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0418: real time    0.0418
     LOOP+:  cpu time    6.8574: real time    6.8578


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


    POTLOK:  cpu time    0.0463: real time    0.0463
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    1.0678: real time    1.0679
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0932: real time    0.0932
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.2159: real time    1.2160

 eigenvalue-minimisations  :  1596
 total energy-change (2. order) :-0.8313419E-03  (-0.7643600E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8000698 magnetization 

 Broyden mixing:
  rms(total) = 0.93413E-02    rms(broyden)= 0.93386E-02
  rms(prec ) = 0.20369E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1535.15007760
  -Hartree energ DENC   =       -75.83845555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.74921767
  PAW double counting   =      3768.63775652    -3774.29663035
  entropy T*S    EENTRO =        -0.01216725
  eigenvalues    EBANDS =       121.32891967
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.84535758 eV

  energy without entropy =      -49.83319033  energy(sigma->0) =      -49.83927396


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




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


    POTLOK:  cpu time    0.0461: real time    0.0461
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    1.1054: real time    1.1054
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0935: real time    0.0935
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2535: real time    1.2535

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) : 0.9382653E-04  (-0.1488707E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7999097 magnetization 

 Broyden mixing:
  rms(total) = 0.48776E-02    rms(broyden)= 0.48774E-02
  rms(prec ) = 0.10247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6452
  1.6452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1535.15007760
  -Hartree energ DENC   =       -75.90390159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.75407928
  PAW double counting   =      3769.70649390    -3775.36776015
  entropy T*S    EENTRO =        -0.01216220
  eigenvalues    EBANDS =       121.39198530
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.84526376 eV

  energy without entropy =      -49.83310155  energy(sigma->0) =      -49.83918265


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




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


    POTLOK:  cpu time    0.0521: real time    0.0521
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.3788: real time    1.3789
       DOS:  cpu time    0.0026: real time    0.0026
    CHARGE:  cpu time    0.1026: real time    0.1026
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.5429: real time    1.5430

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) : 0.6736828E-04  (-0.1754898E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7996927 magnetization 

 Broyden mixing:
  rms(total) = 0.96258E-03    rms(broyden)= 0.96232E-03
  rms(prec ) = 0.13895E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4756
  1.1924  1.7587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1535.15007760
  -Hartree energ DENC   =       -75.95629025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.75782557
  PAW double counting   =      3773.30360200    -3778.96684541
  entropy T*S    EENTRO =        -0.01215211
  eigenvalues    EBANDS =       121.44266209
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.84519639 eV

  energy without entropy =      -49.83304428  energy(sigma->0) =      -49.83912033


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




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


    POTLOK:  cpu time    0.0525: real time    0.0525
    SETDIJ:  cpu time    0.0059: real time    0.0059
     EDDAV:  cpu time    1.2548: real time    1.2549
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.0983: real time    0.0983
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.4150: real time    1.4151

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1319427E-05  (-0.1834111E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7997137 magnetization 

 Broyden mixing:
  rms(total) = 0.72175E-03    rms(broyden)= 0.72175E-03
  rms(prec ) = 0.85626E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7091
  1.0258  2.3212  1.7803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1535.15007760
  -Hartree energ DENC   =       -75.94994804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.75733341
  PAW double counting   =      3773.86057901    -3779.52359087
  entropy T*S    EENTRO =        -0.01215368
  eigenvalues    EBANDS =       121.43658076
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.84519771 eV

  energy without entropy =      -49.83304402  energy(sigma->0) =      -49.83912086


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




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


    POTLOK:  cpu time    0.0484: real time    0.0484
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    0.8327: real time    0.8327
       DOS:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.8892: real time    0.8892

 eigenvalue-minimisations  :   902
 total energy-change (2. order) : 0.1494416E-06  (-0.1751626E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7997137 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1535.15007760
  -Hartree energ DENC   =       -75.94827266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.75719432
  PAW double counting   =      3775.00718607    -3780.67013200
  entropy T*S    EENTRO =        -0.01215417
  eigenvalues    EBANDS =       121.43497917
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.84519756 eV

  energy without entropy =      -49.83304339  energy(sigma->0) =      -49.83912047


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0167       2 -42.0167       3 -42.0167       4 -42.0167       5 -42.0167
       6 -42.0167       7 -42.0167       8 -42.0167
 
 
 
 E-fermi :  17.1130     XC(G=0): -14.7822     alpha+bet :-22.8049

 Fermi energy:        17.1129901281

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1718      2.00000
      2      -5.9994      2.00000
      3      -1.9546      2.00000
      4      -1.9223      2.00000
      5       1.1649      2.00000
      6       1.2509      2.00000
      7       2.9379      2.00000
      8       3.3841      2.00000
      9       4.1495      2.00000
     10       6.9960      2.00000
     11       7.3356      2.00000
     12       7.4318      2.00000
     13       9.0095      2.00000
     14       9.1738      2.00000
     15      14.1819      2.00000
     16      16.4875      2.00000
     17      17.1168      0.95729
     18      18.3064      0.00000
     19      18.7689      0.00000
     20      20.1991      0.00000
     21      21.3134      0.00000
     22      22.2341      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.3226      2.00000
      2      -4.8984      2.00000
      3      -4.2328      2.00000
      4      -0.8453      2.00000
      5      -0.2794      2.00000
      6       1.2496      2.00000
      7       1.8909      2.00000
      8       2.4280      2.00000
      9       4.7005      2.00000
     10       4.8174      2.00000
     11       6.2166      2.00000
     12       6.2273      2.00000
     13       6.2540      2.00000
     14      10.7283      2.00000
     15      14.2321      2.00000
     16      14.9080      2.00000
     17      18.1900      0.00000
     18      18.2658      0.00000
     19      22.3422      0.00000
     20      23.8792      0.00000
     21      23.9669      0.00000
     22      24.3588      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.5542      2.00000
      2      -5.5182      2.00000
      3      -4.3489      2.00000
      4      -3.1370      2.00000
      5      -0.3965      2.00000
      6       0.9379      2.00000
      7       2.6788      2.00000
      8       4.1072      2.00000
      9       4.4350      2.00000
     10       4.7415      2.00000
     11       6.7976      2.00000
     12       8.0376      2.00000
     13       8.4749      2.00000
     14       9.0325      2.00000
     15      13.2660      2.00000
     16      14.3100      2.00000
     17      17.4409      0.00000
     18      18.1957      0.00000
     19      21.1846      0.00000
     20      21.6542      0.00000
     21      22.4991      0.00000
     22      25.2982      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9156      2.00000
      2      -5.5030      2.00000
      3      -3.9911      2.00000
      4      -1.9136      2.00000
      5      -0.5196      2.00000
      6       2.2693      2.00000
      7       3.8158      2.00000
      8       4.2422      2.00000
      9       5.5112      2.00000
     10       5.7573      2.00000
     11       8.1427      2.00000
     12       8.5165      2.00000
     13       8.7613      2.00000
     14      10.0871      2.00000
     15      14.5974      2.00000
     16      14.7624      2.00000
     17      16.8723      1.99934
     18      17.0385      1.70759
     19      18.3292      0.00000
     20      19.2947      0.00000
     21      21.6115      0.00000
     22      22.1378      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0146      2.00000
      2      -6.2624      2.00000
      3      -5.3083      2.00000
      4      -0.8320      2.00000
      5      -0.5576      2.00000
      6       1.3363      2.00000
      7       2.1327      2.00000
      8       5.0907      2.00000
      9       6.0892      2.00000
     10       6.6010      2.00000
     11       7.7673      2.00000
     12       7.8474      2.00000
     13       8.8106      2.00000
     14      10.0465      2.00000
     15      15.9876      2.00000
     16      16.7344      2.00000
     17      16.7359      2.00000
     18      18.5370      0.00000
     19      19.3623      0.00000
     20      21.1630      0.00000
     21      21.8233      0.00000
     22      22.8675      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7512      2.00000
      2      -5.6073      2.00000
      3      -2.7666      2.00000
      4      -1.7624      2.00000
      5      -1.4535      2.00000
      6       1.2622      2.00000
      7       2.2282      2.00000
      8       2.6065      2.00000
      9       3.2073      2.00000
     10       4.1563      2.00000
     11       4.6146      2.00000
     12       5.1797      2.00000
     13       9.9259      2.00000
     14      10.5231      2.00000
     15      17.0571      1.57098
     16      18.7525      0.00000
     17      19.2004      0.00000
     18      20.1104      0.00000
     19      20.7356      0.00000
     20      22.3729      0.00000
     21      23.2145      0.00000
     22      23.7838      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -7.1761      2.00000
      2      -6.2888      2.00000
      3      -5.6523      2.00000
      4      -1.2283      2.00000
      5      -0.3823      2.00000
      6       0.3499      2.00000
      7       2.0640      2.00000
      8       2.0836      2.00000
      9       2.9155      2.00000
     10       4.1410      2.00000
     11       6.8377      2.00000
     12       8.2627      2.00000
     13       8.7085      2.00000
     14      12.0312      2.00000
     15      15.1221      2.00000
     16      17.0710      1.44721
     17      17.7569      0.00000
     18      20.5572      0.00000
     19      20.6339      0.00000
     20      21.1909      0.00000
     21      22.9187      0.00000
     22      23.9611      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1985      2.00000
      2      -7.7050      2.00000
      3      -4.1630      2.00000
      4      -2.3076      2.00000
      5      -0.6971      2.00000
      6      -0.0534      2.00000
      7       2.9461      2.00000
      8       5.0619      2.00000
      9       6.6901      2.00000
     10       7.7974      2.00000
     11       9.2372      2.00000
     12       9.8181      2.00000
     13      10.5415      2.00000
     14      10.6375      2.00000
     15      12.1425      2.00000
     16      12.5052      2.00000
     17      18.3422      0.00000
     18      18.5134      0.00000
     19      19.1243      0.00000
     20      20.4819      0.00000
     21      21.8109      0.00000
     22      23.7886      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2865      2.00000
      2      -7.4918      2.00000
      3      -3.5811      2.00000
      4      -3.5686      2.00000
      5      -0.7933      2.00000
      6       0.6796      2.00000
      7       2.8859      2.00000
      8       5.4639      2.00000
      9       6.7260      2.00000
     10       7.4222      2.00000
     11       9.5127      2.00000
     12       9.8174      2.00000
     13       9.9460      2.00000
     14      10.6857      2.00000
     15      12.3785      2.00000
     16      12.6139      2.00000
     17      18.2622      0.00000
     18      18.4428      0.00000
     19      19.4614      0.00000
     20      20.4278      0.00000
     21      21.5201      0.00000
     22      23.5202      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8685      2.00000
      2      -6.3261      2.00000
      3      -6.0577      2.00000
      4      -1.0620      2.00000
      5      -0.8730      2.00000
      6       0.8300      2.00000
      7       1.9633      2.00000
      8       2.9699      2.00000
      9       3.0722      2.00000
     10       3.3422      2.00000
     11       6.8303      2.00000
     12       8.1485      2.00000
     13       8.2942      2.00000
     14      12.7051      2.00000
     15      14.6614      2.00000
     16      16.8365      1.99991
     17      18.6324      0.00000
     18      20.7928      0.00000
     19      20.9307      0.00000
     20      21.8751      0.00000
     21      22.0495      0.00000
     22      22.5624      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.9485      2.00000
      2      -4.8085      2.00000
      3      -2.6667      2.00000
      4      -2.2408      2.00000
      5      -1.4315      2.00000
      6       0.9598      2.00000
      7       1.3172      2.00000
      8       1.9806      2.00000
      9       2.7939      2.00000
     10       5.2046      2.00000
     11       5.3463      2.00000
     12       5.9338      2.00000
     13       9.2367      2.00000
     14      11.1123      2.00000
     15      17.2527      0.04823
     16      18.7410      0.00000
     17      20.4667      0.00000
     18      20.5003      0.00000
     19      20.7012      0.00000
     20      21.5545      0.00000
     21      22.0259      0.00000
     22      22.4682      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1492      2.00000
      2      -6.1023      2.00000
      3      -4.3252      2.00000
      4      -2.1924      2.00000
      5      -1.6415      2.00000
      6       2.5747      2.00000
      7       2.6446      2.00000
      8       5.2935      2.00000
      9       5.5558      2.00000
     10       6.1605      2.00000
     11       7.5686      2.00000
     12       8.3716      2.00000
     13       8.7843      2.00000
     14      10.3573      2.00000
     15      16.3955      2.00000
     16      16.8536      1.99976
     17      17.9432      0.00000
     18      19.0403      0.00000
     19      19.2869      0.00000
     20      19.7320      0.00000
     21      21.6418      0.00000
     22      21.9892      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9301      2.00000
      2      -5.4291      2.00000
      3      -3.6934      2.00000
      4      -1.9718      2.00000
      5      -1.3171      2.00000
      6       2.5436      2.00000
      7       3.5764      2.00000
      8       4.9440      2.00000
      9       5.3332      2.00000
     10       5.7517      2.00000
     11       7.9741      2.00000
     12       8.7503      2.00000
     13       8.7845      2.00000
     14      10.5428      2.00000
     15      14.8197      2.00000
     16      14.9069      2.00000
     17      16.1520      2.00000
     18      17.1443      0.65760
     19      18.1983      0.00000
     20      18.5522      0.00000
     21      21.1754      0.00000
     22      22.5529      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.5190      2.00000
      2      -5.7399      2.00000
      3      -3.8643      2.00000
      4      -3.5089      2.00000
      5       0.2668      2.00000
      6       0.7402      2.00000
      7       1.7357      2.00000
      8       3.9858      2.00000
      9       4.1084      2.00000
     10       5.6580      2.00000
     11       7.5436      2.00000
     12       8.1240      2.00000
     13       8.2325      2.00000
     14       8.6197      2.00000
     15      13.8146      2.00000
     16      14.3570      2.00000
     17      17.1801      0.34249
     18      17.4259      0.00001
     19      21.0164      0.00000
     20      21.9615      0.00000
     21      23.2592      0.00000
     22      24.3775      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4344      2.00000
      2      -4.1200      2.00000
      3      -4.0022      2.00000
      4      -2.1101      2.00000
      5      -0.9651      2.00000
      6       1.7916      2.00000
      7       2.1430      2.00000
      8       3.3154      2.00000
      9       3.6343      2.00000
     10       5.1686      2.00000
     11       5.7323      2.00000
     12       5.7748      2.00000
     13       7.3652      2.00000
     14      10.8878      2.00000
     15      13.9678      2.00000
     16      14.8001      2.00000
     17      18.8442      0.00000
     18      19.7136      0.00000
     19      21.4202      0.00000
     20      23.1057      0.00000
     21      23.3298      0.00000
     22      23.7384      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2310      2.00000
      2      -5.5438      2.00000
      3      -2.6125      2.00000
      4      -1.6959      2.00000
      5       0.7795      2.00000
      6       1.1889      2.00000
      7       2.4026      2.00000
      8       3.7521      2.00000
      9       4.7518      2.00000
     10       7.0557      2.00000
     11       7.3240      2.00000
     12       7.8035      2.00000
     13       8.8053      2.00000
     14       9.1247      2.00000
     15      14.5867      2.00000
     16      16.0984      2.00000
     17      17.8497      0.00000
     18      18.1191      0.00000
     19      18.4574      0.00000
     20      20.5223      0.00000
     21      21.4941      0.00000
     22      21.7136      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1828      2.00000
      2      -8.5944      2.00000
      3      -1.3675      2.00000
      4       0.8290      2.00000
      5       1.3363      2.00000
      6       1.8489      2.00000
      7       2.0131      2.00000
      8       4.3080      2.00000
      9       4.4370      2.00000
     10       4.9551      2.00000
     11       5.2982      2.00000
     12       7.8470      2.00000
     13       7.8539      2.00000
     14       9.1898      2.00000
     15      15.9961      2.00000
     16      17.8746      0.00000
     17      19.1493      0.00000
     18      19.6160      0.00000
     19      19.8099      0.00000
     20      19.9503      0.00000
     21      20.3851      0.00000
     22      21.1578      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.3044      2.00000
      2      -7.0528      2.00000
      3      -3.5643      2.00000
      4      -1.5588      2.00000
      5      -0.0415      2.00000
      6       1.8920      2.00000
      7       2.3273      2.00000
      8       2.8044      2.00000
      9       3.4521      2.00000
     10       4.5405      2.00000
     11       4.9320      2.00000
     12       7.2447      2.00000
     13       9.1626      2.00000
     14      10.8480      2.00000
     15      15.2174      2.00000
     16      15.5235      2.00000
     17      17.4003      0.00005
     18      17.6531      0.00000
     19      21.0232      0.00000
     20      22.7705      0.00000
     21      23.1370      0.00000
     22      23.9391      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.6876      2.00000
      2      -5.7432      2.00000
      3      -4.6556      2.00000
      4      -4.5396      2.00000
      5      -0.6135      2.00000
      6       0.1066      2.00000
      7       2.4095      2.00000
      8       4.7501      2.00000
      9       6.6094      2.00000
     10       6.9350      2.00000
     11       6.9409      2.00000
     12       8.2169      2.00000
     13       8.7316      2.00000
     14       9.9647      2.00000
     15      11.3046      2.00000
     16      11.7111      2.00000
     17      17.9052      0.00000
     18      20.1484      0.00000
     19      21.0174      0.00000
     20      21.9649      0.00000
     21      22.7712      0.00000
     22      23.8125      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9730      2.00000
      2      -8.1877      2.00000
      3      -3.5246      2.00000
      4      -1.0153      2.00000
      5       1.7813      2.00000
      6       2.0142      2.00000
      7       3.5651      2.00000
      8       4.4447      2.00000
      9       4.8547      2.00000
     10       5.9797      2.00000
     11       6.6682      2.00000
     12       7.8883      2.00000
     13       9.0463      2.00000
     14       9.3973      2.00000
     15      15.3384      2.00000
     16      15.6945      2.00000
     17      16.5984      2.00000
     18      17.7867      0.00000
     19      19.6637      0.00000
     20      19.9280      0.00000
     21      21.6167      0.00000
     22      22.0913      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9629      2.00000
      2      -7.7183      2.00000
      3      -5.5424      2.00000
      4      -3.1741      2.00000
      5       1.5758      2.00000
      6       3.3210      2.00000
      7       4.2434      2.00000
      8       4.3565      2.00000
      9       5.4366      2.00000
     10       6.7168      2.00000
     11       7.5273      2.00000
     12       7.6703      2.00000
     13       8.5009      2.00000
     14       8.8688      2.00000
     15      15.6574      2.00000
     16      15.9855      2.00000
     17      17.1383      0.72000
     18      17.8957      0.00000
     19      18.7027      0.00000
     20      22.3224      0.00000
     21      23.1113      0.00000
     22      23.6174      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6761      2.00000
      2      -6.9736      2.00000
      3      -2.1899      2.00000
      4      -2.0801      2.00000
      5      -0.9988      2.00000
      6      -0.5901      2.00000
      7       0.5675      2.00000
      8       1.2805      2.00000
      9       4.9163      2.00000
     10       6.0421      2.00000
     11       6.2834      2.00000
     12       6.4675      2.00000
     13      10.5497      2.00000
     14      11.7044      2.00000
     15      16.1298      2.00000
     16      16.9584      1.97121
     17      18.1004      0.00000
     18      19.2900      0.00000
     19      20.0386      0.00000
     20      20.6086      0.00000
     21      21.3874      0.00000
     22      22.8905      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.7892      2.00000
      2      -5.3672      2.00000
      3      -4.9147      2.00000
      4      -3.7515      2.00000
      5      -2.7375      2.00000
      6      -1.8077      2.00000
      7       3.5722      2.00000
      8       5.1059      2.00000
      9       5.1456      2.00000
     10       5.2662      2.00000
     11       6.8222      2.00000
     12       7.5777      2.00000
     13      10.1949      2.00000
     14      11.0566      2.00000
     15      15.9159      2.00000
     16      15.9734      2.00000
     17      17.5974      0.00000
     18      17.9925      0.00000
     19      19.1492      0.00000
     20      19.6319      0.00000
     21      20.6067      0.00000
     22      23.2661      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1944      2.00000
      2      -7.0461      2.00000
      3      -6.7307      2.00000
      4      -4.4815      2.00000
      5       0.7215      2.00000
      6       2.8765      2.00000
      7       3.8159      2.00000
      8       5.4663      2.00000
      9       6.7042      2.00000
     10       7.5099      2.00000
     11       8.1033      2.00000
     12       9.0974      2.00000
     13      10.4486      2.00000
     14      11.4891      2.00000
     15      11.5358      2.00000
     16      11.8390      2.00000
     17      18.3017      0.00000
     18      18.6949      0.00000
     19      19.3045      0.00000
     20      19.9220      0.00000
     21      20.1767      0.00000
     22      23.4382      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4575      2.00000
      2      -6.3982      2.00000
      3      -6.2954      2.00000
      4      -5.5888      2.00000
      5       1.4236      2.00000
      6       2.8715      2.00000
      7       2.9897      2.00000
      8       5.8870      2.00000
      9       7.4065      2.00000
     10       7.5940      2.00000
     11       7.7570      2.00000
     12       9.0529      2.00000
     13      10.4445      2.00000
     14      10.5917      2.00000
     15      11.5073      2.00000
     16      12.6445      2.00000
     17      18.3223      0.00000
     18      18.6755      0.00000
     19      18.7257      0.00000
     20      18.9419      0.00000
     21      21.3731      0.00000
     22      22.7784      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.2316      2.00000
      2      -5.8033      2.00000
      3      -5.4740      2.00000
      4      -3.5933      2.00000
      5      -2.4014      2.00000
      6      -1.8592      2.00000
      7       3.6647      2.00000
      8       4.9976      2.00000
      9       5.3456      2.00000
     10       5.9042      2.00000
     11       6.2492      2.00000
     12       7.5452      2.00000
     13       9.0776      2.00000
     14      12.2753      2.00000
     15      14.4930      2.00000
     16      17.2738      0.02299
     17      17.6368      0.00000
     18      17.7939      0.00000
     19      19.4215      0.00000
     20      20.4846      0.00000
     21      20.6885      0.00000
     22      22.2137      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2958      2.00000
      2      -5.8414      2.00000
      3      -2.5777      2.00000
      4      -1.8059      2.00000
      5      -1.0753      2.00000
      6      -0.9611      2.00000
      7       0.2334      2.00000
      8       1.0838      2.00000
      9       4.2499      2.00000
     10       6.6681      2.00000
     11       6.6793      2.00000
     12       7.0145      2.00000
     13      10.4484      2.00000
     14      11.9747      2.00000
     15      16.8410      1.99988
     16      17.8981      0.00000
     17      17.9664      0.00000
     18      18.8339      0.00000
     19      19.0242      0.00000
     20      20.3564      0.00000
     21      20.8212      0.00000
     22      22.9989      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3712      2.00000
      2      -7.0196      2.00000
      3      -5.0616      2.00000
      4      -3.9733      2.00000
      5       0.6220      2.00000
      6       3.3206      2.00000
      7       4.7175      2.00000
      8       5.5614      2.00000
      9       5.7004      2.00000
     10       6.1203      2.00000
     11       7.2338      2.00000
     12       7.5642      2.00000
     13       7.9602      2.00000
     14       9.5007      2.00000
     15      16.1605      2.00000
     16      16.8672      1.99949
     17      17.1594      0.51195
     18      17.2541      0.04593
     19      20.7182      0.00000
     20      21.1755      0.00000
     21      22.2820      0.00000
     22      22.8064      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0155      2.00000
      2      -8.1234      2.00000
      3      -2.6205      2.00000
      4      -2.4731      2.00000
      5       2.0183      2.00000
      6       2.4949      2.00000
      7       3.3388      2.00000
      8       3.9772      2.00000
      9       5.5861      2.00000
     10       5.9087      2.00000
     11       6.1409      2.00000
     12       8.6446      2.00000
     13       9.1834      2.00000
     14       9.3096      2.00000
     15      15.5087      2.00000
     16      16.2667      2.00000
     17      16.7916      1.99999
     18      18.1048      0.00000
     19      18.6424      0.00000
     20      18.8121      0.00000
     21      20.7443      0.00000
     22      22.0427      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5748      2.00000
      2      -5.9611      2.00000
      3      -5.2874      2.00000
      4      -3.3883      2.00000
      5      -1.1591      2.00000
      6      -0.1766      2.00000
      7       2.9533      2.00000
      8       5.0382      2.00000
      9       5.6213      2.00000
     10       6.6947      2.00000
     11       7.5164      2.00000
     12       8.7075      2.00000
     13       8.9038      2.00000
     14       9.3213      2.00000
     15      11.2304      2.00000
     16      12.6349      2.00000
     17      18.6305      0.00000
     18      19.3311      0.00000
     19      19.3928      0.00000
     20      21.8210      0.00000
     21      21.9791      0.00000
     22      22.8156      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6530      2.00000
      2      -6.4175      2.00000
      3      -3.1919      2.00000
      4      -2.2999      2.00000
      5      -0.4094      2.00000
      6       1.3951      2.00000
      7       2.5054      2.00000
      8       3.5813      2.00000
      9       3.9540      2.00000
     10       4.0425      2.00000
     11       4.7704      2.00000
     12       7.5985      2.00000
     13       8.7373      2.00000
     14      11.1900      2.00000
     15      14.4037      2.00000
     16      16.8891      1.99845
     17      17.3965      0.00006
     18      20.1066      0.00000
     19      20.4313      0.00000
     20      20.5610      0.00000
     21      21.1439      0.00000
     22      24.3264      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3635      2.00000
      2      -8.2830      2.00000
      3      -0.6955      2.00000
      4      -0.1372      2.00000
      5       0.8943      2.00000
      6       0.9979      2.00000
      7       2.4990      2.00000
      8       4.6159      2.00000
      9       4.7351      2.00000
     10       5.3315      2.00000
     11       5.9042      2.00000
     12       7.0251      2.00000
     13       8.5282      2.00000
     14       8.7934      2.00000
     15      16.8634      1.99958
     16      18.4217      0.00000
     17      18.5206      0.00000
     18      18.9168      0.00000
     19      18.9897      0.00000
     20      20.4896      0.00000
     21      20.8973      0.00000
     22      21.6295      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
  9.241  12.266   0.003   0.001   0.001  -0.009  -0.003  -0.004
 12.266  16.280   0.004   0.001   0.001  -0.012  -0.004  -0.006
  0.003   0.004  -3.478  -0.002   0.003   6.804   0.004  -0.005
  0.001   0.001  -0.002  -3.478  -0.001   0.004   6.804   0.003
  0.001   0.001   0.003  -0.001  -3.475  -0.005   0.003   6.798
 -0.009  -0.012   6.804   0.004  -0.005 -15.393  -0.008   0.009
 -0.003  -0.004   0.004   6.804   0.003  -0.008 -15.392  -0.006
 -0.004  -0.006  -0.005   0.003   6.798   0.009  -0.006 -15.381
 total augmentation occupancy for first ion, spin component:           1
  8.996  -4.362   0.220   0.073   0.239   0.049   0.023   0.031
 -4.362   2.324  -0.162  -0.047  -0.148  -0.031  -0.016  -0.014
  0.220  -0.162   1.672   0.058  -0.051   0.150   0.022  -0.012
  0.073  -0.047   0.058   1.638  -0.048   0.022   0.137   0.000
  0.239  -0.148  -0.051  -0.048   1.736  -0.012   0.001   0.155
  0.049  -0.031   0.150   0.022  -0.012   0.018   0.002  -0.002
  0.023  -0.016   0.022   0.137   0.001   0.002   0.017   0.001
  0.031  -0.014  -0.012   0.000   0.155  -0.002   0.001   0.017


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


    CHARGE:  cpu time    0.1038: real time    0.1038
    FORLOC:  cpu time    0.0038: real time    0.0038
    FORNL :  cpu time    0.2350: real time    0.2351
    STRESS:  cpu time    0.4746: real time    0.4746
    FORCOR:  cpu time    0.0506: real time    0.0506
    FORHAR:  cpu time    0.0139: real time    0.0139
    MIXING:  cpu time    0.0011: real time    0.0011
    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   149.53378   149.53378   149.53378
  Ewald    -576.21721  -494.40941  -464.52586   -88.01436    25.67708    29.50116
  Hartree     3.87922    28.54774    43.52231   -19.69787    -3.29641     7.16563
  E(xc)    -127.24325  -126.96820  -126.84372    -0.21237     0.07098     0.25913
  Local      56.34529   -35.89621   -76.19265    93.63145   -18.01711   -31.76572
  n-local   -27.75925   -28.78526   -32.59497    -0.29179     4.52213     0.22309
  augment    -3.20261    -3.28227    -3.27616     0.09255    -0.06378    -0.02662
  Kinetic   538.71351   547.76895   581.20660     7.72235   -44.80799    -4.80098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.04948    36.50911    70.82933    -6.77005   -35.91510     0.55570
  in kB     640.23584  1663.72277  3227.69741  -308.51163 -1636.65383    25.32312
  external pressure =     1843.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E+02 0.208E+02 0.943E+01   -.148E+02 -.238E+02 -.104E+02   0.752E+00 0.296E+01 0.617E+00   0.409E-04 -.257E-03 -.199E-03
   -.132E+02 -.208E+02 -.943E+01   0.148E+02 0.238E+02 0.104E+02   -.752E+00 -.296E+01 -.617E+00   -.409E-04 0.257E-03 0.199E-03
   0.132E+02 0.208E+02 0.943E+01   -.148E+02 -.238E+02 -.104E+02   0.752E+00 0.296E+01 0.617E+00   0.409E-04 -.257E-03 -.199E-03
   -.132E+02 -.208E+02 -.943E+01   0.148E+02 0.238E+02 0.104E+02   -.752E+00 -.296E+01 -.617E+00   -.409E-04 0.257E-03 0.199E-03
   0.132E+02 0.208E+02 0.943E+01   -.148E+02 -.238E+02 -.104E+02   0.752E+00 0.296E+01 0.617E+00   0.409E-04 -.257E-03 -.199E-03
   -.132E+02 -.208E+02 -.943E+01   0.148E+02 0.238E+02 0.104E+02   -.752E+00 -.296E+01 -.617E+00   -.409E-04 0.257E-03 0.199E-03
   0.132E+02 0.208E+02 0.943E+01   -.148E+02 -.238E+02 -.104E+02   0.752E+00 0.296E+01 0.617E+00   0.409E-04 -.257E-03 -.199E-03
   -.132E+02 -.208E+02 -.943E+01   0.148E+02 0.238E+02 0.104E+02   -.752E+00 -.296E+01 -.617E+00   -.409E-04 0.257E-03 0.199E-03
 -----------------------------------------------------------------------------------------------
   -.609E-12 0.190E-11 0.679E-12   -.178E-14 0.355E-14 -.160E-13   -.777E-15 -.888E-15 0.222E-15   0.716E-14 -.117E-13 -.722E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.85131     -2.03127     -1.34221        -0.836396     -0.016869     -0.381429
      2.13954     -2.49689     -1.75574         0.836396      0.016869      0.381429
      2.13257     -0.63875      0.57851        -0.836396     -0.016869     -0.381429
      3.42079     -1.10437      0.16497         0.836396      0.016869      0.381429
      1.68501      0.25374     -0.95325        -0.836396     -0.016869     -0.381429
      2.97324     -0.21188     -1.36678         0.836396      0.016869      0.381429
      3.31663     -1.63602     -1.19559        -0.836396     -0.016869     -0.381429
      4.60485     -2.10164     -1.60912         0.836396      0.016869      0.381429
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.84519756 eV

  energy  without entropy=      -49.83304339  energy(sigma->0) =      -49.83912047
 
 d Force = 0.6949627E-03[ 0.312E-03, 0.108E-02]  d Energy = 0.6713160E-03 0.236E-04
 d Force =-0.3297355E+00[-0.335E+00,-0.325E+00]  d Ewald  =-0.3297305E+00-0.497E-05


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


    POTLOK:  cpu time    0.0548: real time    0.0548


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




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


    WAVPRE:  cpu time    0.0105: real time    0.0105
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0439: real time    0.0439
     LOOP+:  cpu time    7.3199: real time    7.3204


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


    POTLOK:  cpu time    0.0495: real time    0.0495
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.1605: real time    1.1605
       DOS:  cpu time    0.0025: real time    0.0025
    CHARGE:  cpu time    0.0981: real time    0.0981
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.3174: real time    1.3174

 eigenvalue-minimisations  :  1564
 total energy-change (2. order) :-0.9570949E-01  (-0.3263370E+01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7907381 magnetization 

 Broyden mixing:
  rms(total) = 0.15174E+00    rms(broyden)= 0.15168E+00
  rms(prec ) = 0.29750E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.78374679
  -Hartree energ DENC   =       -73.24753140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.61269161
  PAW double counting   =      3775.09691900    -3780.75988618
  entropy T*S    EENTRO =        -0.01214637
  eigenvalues    EBANDS =       124.41671362
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.94090719 eV

  energy without entropy =      -49.92876083  energy(sigma->0) =      -49.93483401


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




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


    POTLOK:  cpu time    0.0490: real time    0.0490
    SETDIJ:  cpu time    0.0057: real time    0.0058
     EDDAV:  cpu time    1.2269: real time    1.2269
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.1009: real time    0.1009
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.3858: real time    1.3859

 eigenvalue-minimisations  :  1852
 total energy-change (2. order) :-0.6379851E-02  (-0.5316536E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7911845 magnetization 

 Broyden mixing:
  rms(total) = 0.86492E-01    rms(broyden)= 0.86488E-01
  rms(prec ) = 0.16689E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2913
  1.2913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.78374679
  -Hartree energ DENC   =       -72.90696324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.59124021
  PAW double counting   =      3794.36113559    -3800.00688089
  entropy T*S    EENTRO =        -0.01186727
  eigenvalues    EBANDS =       124.07371603
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.94728704 eV

  energy without entropy =      -49.93541978  energy(sigma->0) =      -49.94135341


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




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


    POTLOK:  cpu time    0.0494: real time    0.0494
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.1465: real time    1.1466
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.0931: real time    0.0931
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.2979: real time    1.2980

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1711523E-01  (-0.3275691E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7913227 magnetization 

 Broyden mixing:
  rms(total) = 0.17587E-01    rms(broyden)= 0.17586E-01
  rms(prec ) = 0.25489E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5643
  1.0734  2.0551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.78374679
  -Hartree energ DENC   =       -72.80887957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.58953534
  PAW double counting   =      3736.60402575    -3742.24346734
  entropy T*S    EENTRO =        -0.01145124
  eigenvalues    EBANDS =       123.98773273
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.93017181 eV

  energy without entropy =      -49.91872057  energy(sigma->0) =      -49.92444619


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




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


    POTLOK:  cpu time    0.0491: real time    0.0491
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.1469: real time    1.1470
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0972: real time    0.0972
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.3021: real time    1.3021

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2405058E-03  (-0.4130621E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7912630 magnetization 

 Broyden mixing:
  rms(total) = 0.97064E-02    rms(broyden)= 0.97062E-02
  rms(prec ) = 0.12047E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5822
  0.9602  1.9412  1.8451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.78374679
  -Hartree energ DENC   =       -72.83688612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.59205483
  PAW double counting   =      3721.21438088    -3726.85289818
  entropy T*S    EENTRO =        -0.01142897
  eigenvalues    EBANDS =       124.01203273
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.93041232 eV

  energy without entropy =      -49.91898335  energy(sigma->0) =      -49.92469783


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




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


    POTLOK:  cpu time    0.0536: real time    0.0537
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.2003: real time    1.2003
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0926: real time    0.0926
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.3553: real time    1.3555

 eigenvalue-minimisations  :  1658
 total energy-change (2. order) : 0.6426073E-05  (-0.8364111E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7912317 magnetization 

 Broyden mixing:
  rms(total) = 0.24541E-02    rms(broyden)= 0.24541E-02
  rms(prec ) = 0.33773E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6095
  2.4844  1.8375  0.9781  1.1381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.78374679
  -Hartree energ DENC   =       -72.87153628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.59440148
  PAW double counting   =      3709.22772302    -3714.86609295
  entropy T*S    EENTRO =        -0.01144493
  eigenvalues    EBANDS =       124.04421125
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.93040589 eV

  energy without entropy =      -49.91896096  energy(sigma->0) =      -49.92468343


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




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


    POTLOK:  cpu time    0.0464: real time    0.0464
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    1.1147: real time    1.1148
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0928: real time    0.0928
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2624: real time    1.2625

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1622218E-05  (-0.1056423E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7912267 magnetization 

 Broyden mixing:
  rms(total) = 0.38712E-03    rms(broyden)= 0.38711E-03
  rms(prec ) = 0.67634E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7232
  2.3794  2.3794  1.7947  0.9951  1.0674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.78374679
  -Hartree energ DENC   =       -72.87264836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.59455457
  PAW double counting   =      3705.87869725    -3711.51676243
  entropy T*S    EENTRO =        -0.01143966
  eigenvalues    EBANDS =       124.04486185
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.93040427 eV

  energy without entropy =      -49.91896461  energy(sigma->0) =      -49.92468444


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0459
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    0.8469: real time    0.8469
       DOS:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9011: real time    0.9012

 eigenvalue-minimisations  :   980
 total energy-change (2. order) : 0.1770211E-06  (-0.7802780E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7912267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.78374679
  -Hartree energ DENC   =       -72.86983199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.59431074
  PAW double counting   =      3705.86134738    -3711.49925126
  entropy T*S    EENTRO =        -0.01143930
  eigenvalues    EBANDS =       124.04212783
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.93040409 eV

  energy without entropy =      -49.91896479  energy(sigma->0) =      -49.92468444


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9711       2 -41.9711       3 -41.9711       4 -41.9711       5 -41.9711
       6 -41.9711       7 -41.9711       8 -41.9711
 
 
 
 E-fermi :  17.2062     XC(G=0): -14.7963     alpha+bet :-22.8049

 Fermi energy:        17.2061984394

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0960      2.00000
      2      -5.8468      2.00000
      3      -1.9054      2.00000
      4      -1.7939      2.00000
      5       1.3247      2.00000
      6       1.5883      2.00000
      7       3.1585      2.00000
      8       3.3524      2.00000
      9       4.0720      2.00000
     10       7.3788      2.00000
     11       7.4136      2.00000
     12       7.7262      2.00000
     13       8.6351      2.00000
     14       8.6395      2.00000
     15      13.6108      2.00000
     16      17.3688      0.02150
     17      17.5937      0.00000
     18      18.4588      0.00000
     19      18.6968      0.00000
     20      19.7142      0.00000
     21      21.2788      0.00000
     22      21.9734      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2303      2.00000
      2      -4.6123      2.00000
      3      -4.0828      2.00000
      4      -1.2652      2.00000
      5      -0.1165      2.00000
      6       1.5597      2.00000
      7       2.1806      2.00000
      8       2.6767      2.00000
      9       4.5567      2.00000
     10       5.1760      2.00000
     11       5.7392      2.00000
     12       5.8279      2.00000
     13       6.4724      2.00000
     14      11.1653      2.00000
     15      14.4197      2.00000
     16      14.7384      2.00000
     17      18.4869      0.00000
     18      18.6859      0.00000
     19      22.2812      0.00000
     20      23.4571      0.00000
     21      23.6226      0.00000
     22      24.2994      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.4619      2.00000
      2      -5.3799      2.00000
      3      -4.1035      2.00000
      4      -3.0066      2.00000
      5      -0.0759      2.00000
      6       0.4846      2.00000
      7       2.9305      2.00000
      8       4.2275      2.00000
      9       4.4212      2.00000
     10       4.5263      2.00000
     11       6.3109      2.00000
     12       8.2016      2.00000
     13       8.6334      2.00000
     14       9.6669      2.00000
     15      13.5857      2.00000
     16      14.8301      2.00000
     17      17.2605      0.44290
     18      17.8773      0.00000
     19      21.6036      0.00000
     20      21.6088      0.00000
     21      22.8190      0.00000
     22      25.1720      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8404      2.00000
      2      -5.3723      2.00000
      3      -3.8508      2.00000
      4      -1.7639      2.00000
      5      -0.2753      2.00000
      6       2.4707      2.00000
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     10       5.3868      2.00000
     11       8.2543      2.00000
     12       8.6195      2.00000
     13       8.6846      2.00000
     14      10.6600      2.00000
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     17      16.9068      1.99998
     18      17.6396      0.00000
     19      18.4732      0.00000
     20      19.7274      0.00000
     21      21.5436      0.00000
     22      21.9601      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9326      2.00000
      2      -6.1615      2.00000
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     11       7.1508      2.00000
     12       7.4697      2.00000
     13       8.9878      2.00000
     14       9.9390      2.00000
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     16      16.4971      2.00000
     17      16.9840      1.99833
     18      18.8362      0.00000
     19      19.3368      0.00000
     20      21.7203      0.00000
     21      22.1777      0.00000
     22      22.3928      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.6506      2.00000
      2      -5.2776      2.00000
      3      -2.6422      2.00000
      4      -2.2904      2.00000
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     10       3.7750      2.00000
     11       4.6413      2.00000
     12       5.6932      2.00000
     13       9.4246      2.00000
     14      10.2833      2.00000
     15      17.0764      1.93353
     16      19.1416      0.00000
     17      19.4344      0.00000
     18      20.5715      0.00000
     19      20.5879      0.00000
     20      22.6673      0.00000
     21      23.1954      0.00000
     22      23.5431      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -7.0272      2.00000
      2      -6.1890      2.00000
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      8       2.2827      2.00000
      9       3.1114      2.00000
     10       4.5607      2.00000
     11       7.2344      2.00000
     12       7.9498      2.00000
     13       8.4005      2.00000
     14      12.1317      2.00000
     15      15.3028      2.00000
     16      17.0370      1.98326
     17      18.3106      0.00000
     18      20.6139      0.00000
     19      21.2620      0.00000
     20      21.7986      0.00000
     21      23.1415      0.00000
     22      23.8146      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1162      2.00000
      2      -7.6036      2.00000
      3      -4.0065      2.00000
      4      -2.1481      2.00000
      5      -0.3653      2.00000
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      8       4.6806      2.00000
      9       6.6251      2.00000
     10       8.3256      2.00000
     11       9.3314      2.00000
     12       9.9726      2.00000
     13      10.4702      2.00000
     14      10.7564      2.00000
     15      12.5449      2.00000
     16      12.8718      2.00000
     17      18.2053      0.00000
     18      18.3319      0.00000
     19      18.7545      0.00000
     20      20.9923      0.00000
     21      21.9323      0.00000
     22      23.9291      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2022      2.00000
      2      -7.3952      2.00000
      3      -3.4378      2.00000
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      5      -0.6245      2.00000
      6       0.2098      2.00000
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      8       5.9289      2.00000
      9       6.6201      2.00000
     10       6.9134      2.00000
     11       9.3335      2.00000
     12      10.0006      2.00000
     13      10.2531      2.00000
     14      10.9005      2.00000
     15      12.7064      2.00000
     16      12.8814      2.00000
     17      17.8001      0.00000
     18      18.7811      0.00000
     19      19.3206      0.00000
     20      20.5550      0.00000
     21      21.4560      0.00000
     22      23.0505      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.7469      2.00000
      2      -6.2228      2.00000
      3      -5.8248      2.00000
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     10       3.4628      2.00000
     11       6.9198      2.00000
     12       8.1173      2.00000
     13       8.7964      2.00000
     14      12.0002      2.00000
     15      14.9788      2.00000
     16      17.1725      1.36655
     17      18.9798      0.00000
     18      20.5403      0.00000
     19      20.9969      0.00000
     20      21.4750      0.00000
     21      22.3219      0.00000
     22      22.5176      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8412      2.00000
      2      -4.6382      2.00000
      3      -2.5535      2.00000
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     10       5.5508      2.00000
     11       5.6126      2.00000
     12       5.8166      2.00000
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     15      17.6103      0.00000
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     18      20.4986      0.00000
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     20      21.3939      0.00000
     21      22.8046      0.00000
     22      22.9095      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0673      2.00000
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     10       6.4465      2.00000
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     16      17.0240      1.99004
     17      17.8692      0.00000
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     19      19.5550      0.00000
     20      19.8494      0.00000
     21      21.1701      0.00000
     22      22.6138      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8536      2.00000
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     10       6.1780      2.00000
     11       7.6057      2.00000
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     15      14.6713      2.00000
     16      15.0565      2.00000
     17      16.9351      1.99987
     18      17.1460      1.60521
     19      18.1686      0.00000
     20      18.5905      0.00000
     21      20.6346      0.00000
     22      21.9085      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.4255      2.00000
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      3      -3.7092      2.00000
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     10       6.0929      2.00000
     11       8.1010      2.00000
     12       8.2557      2.00000
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     15      13.7833      2.00000
     16      14.7590      2.00000
     17      17.3035      0.16894
     18      17.4559      0.00041
     19      21.0137      0.00000
     20      21.8253      0.00000
     21      23.4495      0.00000
     22      23.9780      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.3415      2.00000
      2      -3.9831      2.00000
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     10       5.1450      2.00000
     11       6.1355      2.00000
     12       6.2701      2.00000
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     14      10.5363      2.00000
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     16      14.8366      2.00000
     17      19.3580      0.00000
     18      19.7012      0.00000
     19      21.6286      0.00000
     20      23.0278      0.00000
     21      23.6216      0.00000
     22      24.0159      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1565      2.00000
      2      -5.4226      2.00000
      3      -2.4171      2.00000
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      5       0.9875      2.00000
      6       1.6108      2.00000
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     10       6.4833      2.00000
     11       6.9499      2.00000
     12       7.3974      2.00000
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     15      14.2846      2.00000
     16      16.4003      2.00000
     17      18.2059      0.00000
     18      18.2790      0.00000
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     20      20.1909      0.00000
     21      21.3915      0.00000
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 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0995      2.00000
      2      -8.4928      2.00000
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     10       5.0633      2.00000
     11       5.7902      2.00000
     12       7.0744      2.00000
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     15      15.2921      2.00000
     16      18.9841      0.00000
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     19      19.7016      0.00000
     20      20.0484      0.00000
     21      20.4703      0.00000
     22      20.8409      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2060      2.00000
      2      -6.8942      2.00000
      3      -3.3713      2.00000
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      6       2.3506      2.00000
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     10       4.9939      2.00000
     11       5.0326      2.00000
     12       6.6044      2.00000
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     15      15.3658      2.00000
     16      15.9526      2.00000
     17      16.9076      1.99998
     18      17.9733      0.00000
     19      20.9694      0.00000
     20      22.4901      0.00000
     21      23.4861      0.00000
     22      23.7350      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5849      2.00000
      2      -5.6296      2.00000
      3      -4.4285      2.00000
      4      -4.3205      2.00000
      5      -1.1319      2.00000
      6       0.4584      2.00000
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      8       4.2961      2.00000
      9       6.2839      2.00000
     10       6.3176      2.00000
     11       7.3568      2.00000
     12       8.7497      2.00000
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     14      10.2084      2.00000
     15      11.4236      2.00000
     16      12.1387      2.00000
     17      18.0259      0.00000
     18      19.6844      0.00000
     19      21.4191      0.00000
     20      22.4001      0.00000
     21      22.9847      0.00000
     22      23.0002      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8920      2.00000
      2      -8.0874      2.00000
      3      -3.3354      2.00000
      4      -0.9467      2.00000
      5       2.2706      2.00000
      6       2.2950      2.00000
      7       3.2544      2.00000
      8       4.5072      2.00000
      9       4.9091      2.00000
     10       5.7942      2.00000
     11       6.4536      2.00000
     12       8.1938      2.00000
     13       8.7347      2.00000
     14       9.9856      2.00000
     15      15.2022      2.00000
     16      15.5222      2.00000
     17      16.9191      1.99995
     18      17.7837      0.00000
     19      19.5276      0.00000
     20      20.0004      0.00000
     21      21.9306      0.00000
     22      22.4071      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8745      2.00000
      2      -7.5947      2.00000
      3      -5.4249      2.00000
      4      -3.0707      2.00000
      5       1.1914      2.00000
      6       3.8965      2.00000
      7       4.7238      2.00000
      8       4.7625      2.00000
      9       5.7480      2.00000
     10       6.7575      2.00000
     11       6.8122      2.00000
     12       7.9761      2.00000
     13       8.1239      2.00000
     14       8.7276      2.00000
     15      15.2678      2.00000
     16      16.2806      2.00000
     17      17.2348      0.68556
     18      18.3448      0.00000
     19      18.9437      0.00000
     20      22.8171      0.00000
     21      23.3453      0.00000
     22      24.2792      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.5761      2.00000
      2      -6.7424      2.00000
      3      -2.5978      2.00000
      4      -1.9223      2.00000
      5      -0.8679      2.00000
      6      -0.2415      2.00000
      7       0.7758      2.00000
      8       1.3708      2.00000
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     10       5.4927      2.00000
     11       6.1230      2.00000
     12       6.9479      2.00000
     13      10.9805      2.00000
     14      11.0274      2.00000
     15      16.4157      2.00000
     16      16.5371      2.00000
     17      18.2598      0.00000
     18      19.9926      0.00000
     19      20.0415      0.00000
     20      21.3996      0.00000
     21      21.6884      0.00000
     22      21.9755      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.5658      2.00000
      2      -5.2603      2.00000
      3      -4.8560      2.00000
      4      -3.6154      2.00000
      5      -2.3728      2.00000
      6      -2.1999      2.00000
      7       3.7064      2.00000
      8       4.6991      2.00000
      9       5.3705      2.00000
     10       5.8015      2.00000
     11       7.0574      2.00000
     12       7.3254      2.00000
     13       9.6758      2.00000
     14      11.7272      2.00000
     15      16.0676      2.00000
     16      16.3846      2.00000
     17      16.8968      1.99999
     18      18.3061      0.00000
     19      19.4875      0.00000
     20      20.6674      0.00000
     21      20.9529      0.00000
     22      22.1810      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1072      2.00000
      2      -6.9230      2.00000
      3      -6.6150      2.00000
      4      -4.3890      2.00000
      5       1.2224      2.00000
      6       2.5307      2.00000
      7       3.9471      2.00000
      8       4.9650      2.00000
      9       6.9758      2.00000
     10       7.5016      2.00000
     11       8.6267      2.00000
     12       8.8724      2.00000
     13      10.5822      2.00000
     14      11.8187      2.00000
     15      11.8849      2.00000
     16      12.0429      2.00000
     17      17.7243      0.00000
     18      18.4018      0.00000
     19      18.9875      0.00000
     20      20.1710      0.00000
     21      21.6210      0.00000
     22      23.6891      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3630      2.00000
      2      -6.3004      2.00000
      3      -6.1958      2.00000
      4      -5.4070      2.00000
      5       1.0329      2.00000
      6       3.2340      2.00000
      7       3.3385      2.00000
      8       6.3679      2.00000
      9       7.1940      2.00000
     10       7.3874      2.00000
     11       7.4307      2.00000
     12       9.2533      2.00000
     13      10.6707      2.00000
     14      10.9223      2.00000
     15      11.6508      2.00000
     16      12.8001      2.00000
     17      17.9204      0.00000
     18      18.2901      0.00000
     19      19.2567      0.00000
     20      19.3261      0.00000
     21      22.3220      0.00000
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 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.9134      2.00000
      2      -5.7099      2.00000
      3      -5.3583      2.00000
      4      -3.4636      2.00000
      5      -2.8827      2.00000
      6      -1.5318      2.00000
      7       3.8729      2.00000
      8       5.1462      2.00000
      9       5.1635      2.00000
     10       5.4088      2.00000
     11       6.7213      2.00000
     12       8.2793      2.00000
     13       9.2428      2.00000
     14      11.4858      2.00000
     15      14.9644      2.00000
     16      17.7266      0.00000
     17      17.7842      0.00000
     18      18.0361      0.00000
     19      18.7779      0.00000
     20      20.6535      0.00000
     21      20.8093      0.00000
     22      21.5434      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1572      2.00000
      2      -5.7624      2.00000
      3      -2.1986      2.00000
      4      -1.6930      2.00000
      5      -1.2866      2.00000
      6      -0.8278      2.00000
      7       0.2542      2.00000
      8       1.3565      2.00000
      9       3.7719      2.00000
     10       6.1045      2.00000
     11       7.2927      2.00000
     12       7.5623      2.00000
     13      11.1231      2.00000
     14      11.2921      2.00000
     15      17.2290      0.74722
     16      17.3210      0.10453
     17      18.3407      0.00000
     18      19.0218      0.00000
     19      19.4485      0.00000
     20      20.7907      0.00000
     21      21.5167      0.00000
     22      21.6132      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2786      2.00000
      2      -6.9231      2.00000
      3      -4.9638      2.00000
      4      -3.8216      2.00000
      5       1.1506      2.00000
      6       2.9364      2.00000
      7       4.1329      2.00000
      8       5.5481      2.00000
      9       6.0699      2.00000
     10       6.4053      2.00000
     11       7.3662      2.00000
     12       7.9004      2.00000
     13       8.2276      2.00000
     14       9.3369      2.00000
     15      16.5312      2.00000
     16      16.6929      2.00000
     17      17.2028      1.03808
     18      17.3980      0.00667
     19      20.7614      0.00000
     20      20.8920      0.00000
     21      22.2392      0.00000
     22      22.6865      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9309      2.00000
      2      -8.0267      2.00000
      3      -2.5132      2.00000
      4      -2.1724      2.00000
      5       2.0330      2.00000
      6       2.1121      2.00000
      7       3.8281      2.00000
      8       4.0876      2.00000
      9       5.7697      2.00000
     10       6.1328      2.00000
     11       6.2884      2.00000
     12       8.2744      2.00000
     13       8.8689      2.00000
     14       9.6906      2.00000
     15      15.7856      2.00000
     16      16.5367      2.00000
     17      16.8929      1.99999
     18      17.8398      0.00000
     19      18.2048      0.00000
     20      19.4835      0.00000
     21      20.4160      0.00000
     22      20.7892      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4727      2.00000
      2      -5.8260      2.00000
      3      -5.0388      2.00000
      4      -3.3350      2.00000
      5      -0.7468      2.00000
      6      -0.6069      2.00000
      7       2.5554      2.00000
      8       5.6900      2.00000
      9       6.1139      2.00000
     10       6.2532      2.00000
     11       7.9318      2.00000
     12       8.2234      2.00000
     13       9.1194      2.00000
     14       9.5043      2.00000
     15      11.1330      2.00000
     16      12.9833      2.00000
     17      19.2113      0.00000
     18      19.4429      0.00000
     19      19.5743      0.00000
     20      21.0623      0.00000
     21      21.6193      0.00000
     22      22.6610      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.5443      2.00000
      2      -6.3154      2.00000
      3      -3.0581      2.00000
      4      -2.0064      2.00000
      5       0.0605      2.00000
      6       1.0426      2.00000
      7       2.1346      2.00000
      8       3.5256      2.00000
      9       4.0945      2.00000
     10       4.2073      2.00000
     11       4.5004      2.00000
     12       8.1994      2.00000
     13       9.3727      2.00000
     14      10.5856      2.00000
     15      14.7457      2.00000
     16      17.0872      1.90764
     17      17.5447      0.00000
     18      20.2103      0.00000
     19      20.3892      0.00000
     20      20.4986      0.00000
     21      21.0037      0.00000
     22      24.3837      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2821      2.00000
      2      -8.1869      2.00000
      3      -0.5832      2.00000
      4       0.1005      2.00000
      5       1.1975      2.00000
      6       1.3975      2.00000
      7       2.5102      2.00000
      8       4.2627      2.00000
      9       4.9025      2.00000
     10       5.1451      2.00000
     11       5.4192      2.00000
     12       7.7383      2.00000
     13       8.0264      2.00000
     14       9.3747      2.00000
     15      16.9342      1.99988
     16      18.2563      0.00000
     17      18.3495      0.00000
     18      18.7564      0.00000
     19      19.1192      0.00000
     20      20.3233      0.00000
     21      20.9907      0.00000
     22      21.8773      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
  9.237  12.261   0.002   0.000   0.001  -0.008  -0.001  -0.002
 12.261  16.273   0.003   0.000   0.001  -0.010  -0.002  -0.003
  0.002   0.003  -3.477  -0.002   0.001   6.803   0.004  -0.001
  0.000   0.000  -0.002  -3.474  -0.003   0.004   6.797   0.005
  0.001   0.001   0.001  -0.003  -3.473  -0.001   0.005   6.796
 -0.008  -0.010   6.803   0.004  -0.001 -15.392  -0.007   0.002
 -0.001  -0.002   0.004   6.797   0.005  -0.007 -15.381  -0.010
 -0.002  -0.003  -0.001   0.005   6.796   0.002  -0.010 -15.378
 total augmentation occupancy for first ion, spin component:           1
  8.870  -4.291   0.159  -0.014   0.079   0.039   0.012   0.009
 -4.291   2.287  -0.124   0.012  -0.061  -0.026  -0.011  -0.004
  0.159  -0.124   1.674   0.053  -0.010   0.154   0.020  -0.002
 -0.014   0.012   0.053   1.611  -0.016   0.020   0.128   0.007
  0.079  -0.061  -0.010  -0.016   1.721  -0.001   0.007   0.155
  0.039  -0.026   0.154   0.020  -0.001   0.018   0.002  -0.000
  0.012  -0.011   0.020   0.128   0.007   0.002   0.016   0.001
  0.009  -0.004  -0.002   0.007   0.155  -0.000   0.001   0.017


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


    CHARGE:  cpu time    0.1073: real time    0.1073
    FORLOC:  cpu time    0.0040: real time    0.0040
    FORNL :  cpu time    0.2377: real time    0.2377
    STRESS:  cpu time    0.4786: real time    0.4787
    FORCOR:  cpu time    0.0480: real time    0.0480
    FORHAR:  cpu time    0.0133: real time    0.0133
    MIXING:  cpu time    0.0011: real time    0.0011
    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   149.53378   149.53378   149.53378
  Ewald    -570.35707  -475.53107  -494.89787   -34.92576    22.29482    59.67658
  Hartree     4.32722    30.52609    38.01681   -10.15274    -3.59665    12.01900
  E(xc)    -127.03862  -126.73882  -126.71454    -0.07086     0.05198     0.33306
  Local      51.43895   -53.79927   -46.07769    40.85559   -14.52570   -61.71300
  n-local   -26.83738   -26.65935   -34.30510     0.71322     4.14067     0.98324
  augment    -3.16438    -3.26247    -3.17769     0.02282    -0.05531    -0.06532
  Kinetic   532.33313   533.68547   597.71960    -1.02093   -40.48390   -11.54188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.23562    27.75437    80.09730    -4.57867   -32.17410    -0.30831
  in kB     466.43794  1264.76845  3650.03983  -208.65050 -1466.17602   -14.04985
  external pressure =     1793.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.607E+01 0.174E+02 0.587E+01   -.660E+01 -.197E+02 -.649E+01   0.125E+01 0.282E+01 -.193E+00   0.238E-03 -.543E-04 0.285E-05
   -.607E+01 -.174E+02 -.587E+01   0.660E+01 0.197E+02 0.649E+01   -.125E+01 -.282E+01 0.193E+00   -.238E-03 0.543E-04 -.285E-05
   0.607E+01 0.174E+02 0.587E+01   -.660E+01 -.197E+02 -.649E+01   0.125E+01 0.282E+01 -.193E+00   0.238E-03 -.543E-04 0.285E-05
   -.607E+01 -.174E+02 -.587E+01   0.660E+01 0.197E+02 0.649E+01   -.125E+01 -.282E+01 0.193E+00   -.238E-03 0.543E-04 -.285E-05
   0.607E+01 0.174E+02 0.587E+01   -.660E+01 -.197E+02 -.649E+01   0.125E+01 0.282E+01 -.193E+00   0.238E-03 -.543E-04 0.285E-05
   -.607E+01 -.174E+02 -.587E+01   0.660E+01 0.197E+02 0.649E+01   -.125E+01 -.282E+01 0.193E+00   -.238E-03 0.543E-04 -.285E-05
   0.607E+01 0.174E+02 0.587E+01   -.660E+01 -.197E+02 -.649E+01   0.125E+01 0.282E+01 -.193E+00   0.238E-03 -.543E-04 0.285E-05
   -.607E+01 -.174E+02 -.587E+01   0.660E+01 0.197E+02 0.649E+01   -.125E+01 -.282E+01 0.193E+00   -.238E-03 0.543E-04 -.285E-05
 -----------------------------------------------------------------------------------------------
   0.695E-12 0.390E-11 0.343E-11   -.266E-13 -.107E-13 -.107E-13   -.444E-15 0.888E-15 0.194E-15   0.427E-14 -.634E-14 -.343E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.81768     -2.03955     -1.36084         0.712627      0.486365     -0.811715
      2.17317     -2.48861     -1.73710        -0.712627     -0.486365      0.811715
      2.09894     -0.64703      0.55987         0.712627      0.486365     -0.811715
      3.45443     -1.09609      0.18361        -0.712627     -0.486365      0.811715
      1.65138      0.24546     -0.97189         0.712627      0.486365     -0.811715
      3.00687     -0.20360     -1.34815        -0.712627     -0.486365      0.811715
      3.28299     -1.64430     -1.21422         0.712627      0.486365     -0.811715
      4.63848     -2.09336     -1.59048        -0.712627     -0.486365      0.811715
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.93040409 eV

  energy  without entropy=      -49.91896479  energy(sigma->0) =      -49.92468444
 
 d Force = 0.9004096E-01[-0.103E+00, 0.283E+00]  d Energy = 0.8520654E-01 0.483E-02
 d Force = 0.5580090E+01[ 0.405E+01, 0.711E+01]  d Ewald  = 0.5633669E+01-0.536E-01


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


    POTLOK:  cpu time    0.0559: real time    0.0559


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.085207  1 .order   -0.090041   -0.283029    0.102947
  (g-gl).g = 0.366E+00      g.g   = 0.326E+00  gl.gl    = 0.924E+01
 g(Force)  = 0.326E+00   g(Stress)= 0.000E+00 ortho     =-0.398E-01
 gamma     =   0.03960
 trial     =   0.87173
 opt step  =   0.62596  (harmonic =   0.63923) maximal distance =0.02415106
 next E    =   -49.945024   (d E  =  -0.09983)


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


    WAVPRE:  cpu time    0.0109: real time    0.0180
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0489: real time    0.0489
     LOOP+:  cpu time    9.8396: real time    9.8473


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


    POTLOK:  cpu time    0.0375: real time    0.0375
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.7351: real time    0.7359
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.8400: real time    0.8409

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1139418E-01  (-0.2651923E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7911568 magnetization 

 Broyden mixing:
  rms(total) = 0.40967E-01    rms(broyden)= 0.40948E-01
  rms(prec ) = 0.80677E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1539.50997745
  -Hartree energ DENC   =       -73.47136821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.62427702
  PAW double counting   =      3705.79903876    -3711.43695033
  entropy T*S    EENTRO =        -0.01295337
  eigenvalues    EBANDS =       123.33005584
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.94179845 eV

  energy without entropy =      -49.92884507  energy(sigma->0) =      -49.93532176


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




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


    POTLOK:  cpu time    0.0331: real time    0.0331
    SETDIJ:  cpu time    0.0041: real time    0.0041
     EDDAV:  cpu time    0.7489: real time    0.7489
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8428: real time    0.8428

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.7436552E-03  (-0.4106086E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7915674 magnetization 

 Broyden mixing:
  rms(total) = 0.23514E-01    rms(broyden)= 0.23513E-01
  rms(prec ) = 0.46529E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0437
  2.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1539.50997745
  -Hartree energ DENC   =       -73.49715795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.62404284
  PAW double counting   =      3711.41200663    -3717.04920804
  entropy T*S    EENTRO =        -0.01265606
  eigenvalues    EBANDS =       123.35432864
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.94254210 eV

  energy without entropy =      -49.92988604  energy(sigma->0) =      -49.93621407


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




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


    POTLOK:  cpu time    0.0292: real time    0.0293
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.6909: real time    0.6909
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7798: real time    0.7800

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) : 0.1318727E-02  (-0.3483634E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7915344 magnetization 

 Broyden mixing:
  rms(total) = 0.31385E-02    rms(broyden)= 0.31377E-02
  rms(prec ) = 0.67469E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5337
  0.9919  2.0754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1539.50997745
  -Hartree energ DENC   =       -73.53478670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.62441833
  PAW double counting   =      3717.34940046    -3722.98827964
  entropy T*S    EENTRO =        -0.01231200
  eigenvalues    EBANDS =       123.39423431
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.94122338 eV

  energy without entropy =      -49.92891138  energy(sigma->0) =      -49.93506738


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




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


    POTLOK:  cpu time    0.0305: real time    0.0305
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.6390: real time    0.6392
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0011: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7299: real time    0.7300

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3347067E-05  (-0.3613671E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7915182 magnetization 

 Broyden mixing:
  rms(total) = 0.22249E-02    rms(broyden)= 0.22249E-02
  rms(prec ) = 0.31248E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6706
  2.3428  1.3345  1.3345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1539.50997745
  -Hartree energ DENC   =       -73.52262277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.62383823
  PAW double counting   =      3717.24918900    -3722.88800413
  entropy T*S    EENTRO =        -0.01237601
  eigenvalues    EBANDS =       123.38264709
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.94122672 eV

  energy without entropy =      -49.92885071  energy(sigma->0) =      -49.93503872


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




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


    POTLOK:  cpu time    0.0293: real time    0.0293
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.7369: real time    0.7371
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7704: real time    0.7706

 eigenvalue-minimisations  :  1828
 total energy-change (2. order) : 0.1013843E-06  (-0.6785848E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7915182 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1539.50997745
  -Hartree energ DENC   =       -73.51561075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.62336061
  PAW double counting   =      3717.53728930    -3723.17618595
  entropy T*S    EENTRO =        -0.01239657
  eigenvalues    EBANDS =       123.37621489
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.94122662 eV

  energy without entropy =      -49.92883005  energy(sigma->0) =      -49.93502833


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9874       2 -41.9874       3 -41.9874       4 -41.9874       5 -41.9874
       6 -41.9874       7 -41.9874       8 -41.9874
 
 
 
 E-fermi :  17.1616     XC(G=0): -14.7941     alpha+bet :-22.8049

 Fermi energy:        17.1615735313

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1175      2.00000
      2      -5.8882      2.00000
      3      -1.9112      2.00000
      4      -1.8301      2.00000
      5       1.2803      2.00000
      6       1.4970      2.00000
      7       3.0850      2.00000
      8       3.3492      2.00000
      9       4.1227      2.00000
     10       7.3097      2.00000
     11       7.3668      2.00000
     12       7.7117      2.00000
     13       8.6899      2.00000
     14       8.7383      2.00000
     15      13.7919      2.00000
     16      17.1378      1.26295
     17      17.4582      0.00003
     18      18.4645      0.00000
     19      18.7031      0.00000
     20      19.8517      0.00000
     21      21.3746      0.00000
     22      21.8718      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2560      2.00000
      2      -4.6961      2.00000
      3      -4.1245      2.00000
      4      -1.1356      2.00000
      5      -0.1588      2.00000
      6       1.4654      2.00000
      7       2.1075      2.00000
      8       2.5979      2.00000
      9       4.6381      2.00000
     10       5.0574      2.00000
     11       5.8641      2.00000
     12       5.9469      2.00000
     13       6.4054      2.00000
     14      11.0327      2.00000
     15      14.3682      2.00000
     16      14.8004      2.00000
     17      18.3978      0.00000
     18      18.5794      0.00000
     19      22.3069      0.00000
     20      23.6279      0.00000
     21      23.7049      0.00000
     22      24.3565      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.4879      2.00000
      2      -5.4174      2.00000
      3      -4.1746      2.00000
      4      -3.0389      2.00000
      5      -0.1651      2.00000
      6       0.6159      2.00000
      7       2.8722      2.00000
      8       4.2764      2.00000
      9       4.4108      2.00000
     10       4.5049      2.00000
     11       6.4562      2.00000
     12       8.1557      2.00000
     13       8.5897      2.00000
     14       9.4905      2.00000
     15      13.4915      2.00000
     16      14.6701      2.00000
     17      17.3301      0.01719
     18      17.9797      0.00000
     19      21.4961      0.00000
     20      21.6635      0.00000
     21      22.7459      0.00000
     22      25.2043      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8619      2.00000
      2      -5.4064      2.00000
      3      -3.8905      2.00000
      4      -1.8017      2.00000
      5      -0.3387      2.00000
      6       2.4191      2.00000
      7       3.9268      2.00000
      8       4.1989      2.00000
      9       5.4089      2.00000
     10       5.4735      2.00000
     11       8.4568      2.00000
     12       8.5393      2.00000
     13       8.5783      2.00000
     14      10.4364      2.00000
     15      14.1860      2.00000
     16      14.9119      2.00000
     17      16.9752      1.99159
     18      17.4266      0.00018
     19      18.4602      0.00000
     20      19.6100      0.00000
     21      21.5588      0.00000
     22      21.9593      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9558      2.00000
      2      -6.1900      2.00000
      3      -5.1611      2.00000
      4      -0.9079      2.00000
      5      -0.4653      2.00000
      6       1.5304      2.00000
      7       2.1911      2.00000
      8       5.2914      2.00000
      9       6.5309      2.00000
     10       6.7551      2.00000
     11       7.3494      2.00000
     12       7.5406      2.00000
     13       9.0070      2.00000
     14       9.9068      2.00000
     15      16.2222      2.00000
     16      16.3470      2.00000
     17      16.9192      1.99939
     18      18.7695      0.00000
     19      19.3482      0.00000
     20      21.7883      0.00000
     21      21.8945      0.00000
     22      22.5280      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.6785      2.00000
      2      -5.3767      2.00000
      3      -2.6769      2.00000
      4      -2.1334      2.00000
      5      -1.3499      2.00000
      6       1.5367      2.00000
      7       2.4914      2.00000
      8       2.7878      2.00000
      9       3.3008      2.00000
     10       3.8768      2.00000
     11       4.6468      2.00000
     12       5.5472      2.00000
     13       9.5632      2.00000
     14      10.3318      2.00000
     15      17.0992      1.62212
     16      19.0468      0.00000
     17      19.3709      0.00000
     18      20.4396      0.00000
     19      20.6437      0.00000
     20      22.5654      0.00000
     21      23.3426      0.00000
     22      23.4928      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -7.0693      2.00000
      2      -6.2172      2.00000
      3      -5.5382      2.00000
      4      -1.1047      2.00000
      5      -0.1971      2.00000
      6       0.1000      2.00000
      7       1.8650      2.00000
      8       2.2226      2.00000
      9       3.0583      2.00000
     10       4.4450      2.00000
     11       7.1130      2.00000
     12       8.0781      2.00000
     13       8.4757      2.00000
     14      12.0717      2.00000
     15      15.2526      2.00000
     16      17.0560      1.86446
     17      18.1455      0.00000
     18      20.6774      0.00000
     19      21.2770      0.00000
     20      21.4343      0.00000
     21      23.0776      0.00000
     22      23.8101      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1397      2.00000
      2      -7.6323      2.00000
      3      -4.0477      2.00000
      4      -2.1871      2.00000
      5      -0.4594      2.00000
      6       0.0357      2.00000
      7       2.6985      2.00000
      8       4.7937      2.00000
      9       6.6309      2.00000
     10       8.1808      2.00000
     11       9.4456      2.00000
     12       9.9304      2.00000
     13      10.3867      2.00000
     14      10.6966      2.00000
     15      12.4264      2.00000
     16      12.7466      2.00000
     17      18.2786      0.00000
     18      18.5697      0.00000
     19      18.7697      0.00000
     20      20.7846      0.00000
     21      21.8936      0.00000
     22      23.8967      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2261      2.00000
      2      -7.4225      2.00000
      3      -3.4723      2.00000
      4      -3.3560      2.00000
      5      -0.6662      2.00000
      6       0.3492      2.00000
      7       3.1403      2.00000
      8       5.8093      2.00000
      9       6.6372      2.00000
     10       7.0531      2.00000
     11       9.4940      2.00000
     12       9.9480      2.00000
     13      10.1627      2.00000
     14      10.7340      2.00000
     15      12.6132      2.00000
     16      12.8091      2.00000
     17      17.9618      0.00000
     18      18.6800      0.00000
     19      19.3785      0.00000
     20      20.5401      0.00000
     21      21.5493      0.00000
     22      23.1819      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.7805      2.00000
      2      -6.2517      2.00000
      3      -5.8916      2.00000
      4      -1.1696      2.00000
      5      -0.9273      2.00000
      6       1.0499      2.00000
      7       2.0785      2.00000
      8       3.0457      2.00000
      9       3.0978      2.00000
     10       3.3536      2.00000
     11       6.9083      2.00000
     12       8.1518      2.00000
     13       8.6102      2.00000
     14      12.1865      2.00000
     15      14.8888      2.00000
     16      17.0695      1.80699
     17      18.8872      0.00000
     18      20.6983      0.00000
     19      20.9551      0.00000
     20      21.7824      0.00000
     21      22.1862      0.00000
     22      22.5314      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8714      2.00000
      2      -4.6828      2.00000
      3      -2.5857      2.00000
      4      -2.0313      2.00000
      5      -1.3131      2.00000
      6       0.6954      2.00000
      7       1.0796      2.00000
      8       2.0764      2.00000
      9       3.0728      2.00000
     10       5.4557      2.00000
     11       5.6871      2.00000
     12       5.7336      2.00000
     13       9.2914      2.00000
     14      10.7852      2.00000
     15      17.5219      0.00000
     16      19.0755      0.00000
     17      20.2504      0.00000
     18      20.4952      0.00000
     19      21.0355      0.00000
     20      21.4501      0.00000
     21      22.6431      0.00000
     22      22.8130      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0906      2.00000
      2      -6.0337      2.00000
      3      -4.2363      2.00000
      4      -1.9848      2.00000
      5      -1.4831      2.00000
      6       2.3650      2.00000
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      8       5.2429      2.00000
      9       5.4815      2.00000
     10       6.3673      2.00000
     11       7.4281      2.00000
     12       8.8236      2.00000
     13       8.8592      2.00000
     14      10.3426      2.00000
     15      16.6930      2.00000
     16      16.9759      1.99136
     17      17.9458      0.00000
     18      18.6509      0.00000
     19      19.4714      0.00000
     20      19.7809      0.00000
     21      21.3650      0.00000
     22      22.6408      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8754      2.00000
      2      -5.3300      2.00000
      3      -3.6058      2.00000
      4      -1.8856      2.00000
      5      -1.0312      2.00000
      6       2.1699      2.00000
      7       3.6897      2.00000
      8       5.1959      2.00000
      9       5.2619      2.00000
     10       6.0668      2.00000
     11       7.7051      2.00000
     12       8.9329      2.00000
     13       8.9610      2.00000
     14      10.3143      2.00000
     15      14.7616      2.00000
     16      14.9914      2.00000
     17      16.8704      1.99996
     18      17.0252      1.94624
     19      18.1953      0.00000
     20      18.5729      0.00000
     21      20.7807      0.00000
     22      22.0694      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.4516      2.00000
      2      -5.6172      2.00000
      3      -3.7514      2.00000
      4      -3.3490      2.00000
      5       0.2291      2.00000
      6       0.9621      2.00000
      7       1.4738      2.00000
      8       3.7328      2.00000
      9       4.1191      2.00000
     10       5.9721      2.00000
     11       8.0519      2.00000
     12       8.2625      2.00000
     13       8.2625      2.00000
     14       8.3367      2.00000
     15      13.7793      2.00000
     16      14.6469      2.00000
     17      17.3469      0.00877
     18      17.3846      0.00161
     19      21.0582      0.00000
     20      21.8943      0.00000
     21      23.4249      0.00000
     22      24.0888      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.3677      2.00000
      2      -4.0204      2.00000
      3      -3.9104      2.00000
      4      -1.8363      2.00000
      5      -0.7085      2.00000
      6       1.5014      2.00000
      7       2.1581      2.00000
      8       3.0107      2.00000
      9       3.3618      2.00000
     10       5.1607      2.00000
     11       6.0210      2.00000
     12       6.1288      2.00000
     13       7.7863      2.00000
     14      10.6293      2.00000
     15      14.1510      2.00000
     16      14.8341      2.00000
     17      19.2113      0.00000
     18      19.7028      0.00000
     19      21.5849      0.00000
     20      23.0572      0.00000
     21      23.6598      0.00000
     22      23.8625      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1777      2.00000
      2      -5.4538      2.00000
      3      -2.4680      2.00000
      4      -1.6121      2.00000
      5       0.9285      2.00000
      6       1.4933      2.00000
      7       2.3810      2.00000
      8       3.6056      2.00000
      9       5.0010      2.00000
     10       6.6574      2.00000
     11       7.0667      2.00000
     12       7.4995      2.00000
     13       9.1490      2.00000
     14       9.7039      2.00000
     15      14.4044      2.00000
     16      16.2969      2.00000
     17      18.1222      0.00000
     18      18.3563      0.00000
     19      18.3968      0.00000
     20      20.2951      0.00000
     21      21.4390      0.00000
     22      21.4672      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1228      2.00000
      2      -8.5209      2.00000
      3      -1.2514      2.00000
      4       0.9209      2.00000
      5       1.6238      2.00000
      6       1.7439      2.00000
      7       2.0838      2.00000
      8       4.5027      2.00000
      9       4.6423      2.00000
     10       4.8893      2.00000
     11       5.6516      2.00000
     12       7.2843      2.00000
     13       8.1571      2.00000
     14       8.8590      2.00000
     15      15.5048      2.00000
     16      18.6979      0.00000
     17      19.2357      0.00000
     18      19.5253      0.00000
     19      19.7454      0.00000
     20      20.3035      0.00000
     21      20.3439      0.00000
     22      20.7151      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2328      2.00000
      2      -6.9391      2.00000
      3      -3.4261      2.00000
      4      -1.4714      2.00000
      5      -0.3189      2.00000
      6       2.2209      2.00000
      7       2.6519      2.00000
      8       2.9213      2.00000
      9       3.2080      2.00000
     10       4.8952      2.00000
     11       4.9717      2.00000
     12       6.7840      2.00000
     13       8.7840      2.00000
     14      11.4501      2.00000
     15      15.3253      2.00000
     16      15.8319      2.00000
     17      17.0558      1.86520
     18      17.9103      0.00000
     19      21.0167      0.00000
     20      22.5818      0.00000
     21      23.6030      0.00000
     22      23.6278      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.6139      2.00000
      2      -5.6596      2.00000
      3      -4.4568      2.00000
      4      -4.4222      2.00000
      5      -0.9770      2.00000
      6       0.3574      2.00000
      7       2.8073      2.00000
      8       4.4283      2.00000
      9       6.3821      2.00000
     10       6.4950      2.00000
     11       7.2447      2.00000
     12       8.6028      2.00000
     13       8.8752      2.00000
     14      10.1419      2.00000
     15      11.3807      2.00000
     16      12.0162      2.00000
     17      18.0149      0.00000
     18      19.8173      0.00000
     19      21.4028      0.00000
     20      22.5095      0.00000
     21      22.6816      0.00000
     22      23.1478      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9149      2.00000
      2      -8.1147      2.00000
      3      -3.3891      2.00000
      4      -0.9629      2.00000
      5       2.1481      2.00000
      6       2.2111      2.00000
      7       3.3472      2.00000
      8       4.4954      2.00000
      9       4.8918      2.00000
     10       5.8925      2.00000
     11       6.4951      2.00000
     12       8.0600      2.00000
     13       8.8129      2.00000
     14       9.8275      2.00000
     15      15.3558      2.00000
     16      15.4754      2.00000
     17      16.8239      2.00000
     18      17.8281      0.00000
     19      19.6910      0.00000
     20      19.9840      0.00000
     21      21.7047      0.00000
     22      22.3323      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8992      2.00000
      2      -7.6290      2.00000
      3      -5.4577      2.00000
      4      -3.0992      2.00000
      5       1.3026      2.00000
      6       3.7322      2.00000
      7       4.6144      2.00000
      8       4.6414      2.00000
      9       5.6546      2.00000
     10       6.7860      2.00000
     11       6.9739      2.00000
     12       7.9743      2.00000
     13       8.2039      2.00000
     14       8.6885      2.00000
     15      15.4883      2.00000
     16      16.0973      2.00000
     17      17.2130      0.46664
     18      18.2132      0.00000
     19      18.9313      0.00000
     20      22.7162      0.00000
     21      23.3706      0.00000
     22      23.9479      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6030      2.00000
      2      -6.8098      2.00000
      3      -2.4783      2.00000
      4      -1.9654      2.00000
      5      -0.9063      2.00000
      6      -0.3395      2.00000
      7       0.7195      2.00000
      8       1.3490      2.00000
      9       5.2496      2.00000
     10       5.6455      2.00000
     11       6.2351      2.00000
     12       6.7504      2.00000
     13      10.8363      2.00000
     14      11.2246      2.00000
     15      16.4416      2.00000
     16      16.5876      2.00000
     17      18.2281      0.00000
     18      19.7802      0.00000
     19      20.0419      0.00000
     20      21.3785      0.00000
     21      21.3989      0.00000
     22      22.2182      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.6310      2.00000
      2      -5.2906      2.00000
      3      -4.8685      2.00000
      4      -3.6516      2.00000
      5      -2.4787      2.00000
      6      -2.0850      2.00000
      7       3.6720      2.00000
      8       4.8248      2.00000
      9       5.2954      2.00000
     10       5.6493      2.00000
     11       7.1885      2.00000
     12       7.2193      2.00000
     13       9.8139      2.00000
     14      11.5124      2.00000
     15      16.0420      2.00000
     16      16.2456      2.00000
     17      17.1023      1.59790
     18      18.2408      0.00000
     19      19.4235      0.00000
     20      20.5842      0.00000
     21      20.6480      0.00000
     22      22.4653      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1318      2.00000
      2      -6.9577      2.00000
      3      -6.6466      2.00000
      4      -4.4132      2.00000
      5       1.0778      2.00000
      6       2.6314      2.00000
      7       3.9285      2.00000
      8       5.1097      2.00000
      9       6.9521      2.00000
     10       7.4822      2.00000
     11       8.4834      2.00000
     12       8.8886      2.00000
     13      10.5458      2.00000
     14      11.7180      2.00000
     15      11.7621      2.00000
     16      11.9891      2.00000
     17      17.9191      0.00000
     18      18.6682      0.00000
     19      18.9364      0.00000
     20      20.0970      0.00000
     21      21.2093      0.00000
     22      23.6259      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3894      2.00000
      2      -6.3274      2.00000
      3      -6.2233      2.00000
      4      -5.4580      2.00000
      5       1.1451      2.00000
      6       3.1818      2.00000
      7       3.2085      2.00000
      8       6.2331      2.00000
      9       7.3572      2.00000
     10       7.4538      2.00000
     11       7.4573      2.00000
     12       9.1377      2.00000
     13      10.5997      2.00000
     14      10.8165      2.00000
     15      11.6095      2.00000
     16      12.7615      2.00000
     17      18.1687      0.00000
     18      18.3365      0.00000
     19      19.0855      0.00000
     20      19.2185      0.00000
     21      22.0643      0.00000
     22      22.4570      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.0099      2.00000
      2      -5.7339      2.00000
      3      -5.3900      2.00000
      4      -3.5000      2.00000
      5      -2.7382      2.00000
      6      -1.6250      2.00000
      7       3.8163      2.00000
      8       5.1119      2.00000
      9       5.2341      2.00000
     10       5.5473      2.00000
     11       6.5919      2.00000
     12       8.0603      2.00000
     13       9.1711      2.00000
     14      11.7054      2.00000
     15      14.8296      2.00000
     16      17.6009      0.00000
     17      17.7471      0.00000
     18      17.9876      0.00000
     19      18.9566      0.00000
     20      20.6610      0.00000
     21      21.2026      0.00000
     22      21.2725      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1966      2.00000
      2      -5.7815      2.00000
      3      -2.3085      2.00000
      4      -1.7256      2.00000
      5      -1.1918      2.00000
      6      -0.8958      2.00000
      7       0.2511      2.00000
      8       1.2792      2.00000
      9       3.9062      2.00000
     10       6.2713      2.00000
     11       7.1133      2.00000
     12       7.4126      2.00000
     13      10.9246      2.00000
     14      11.4848      2.00000
     15      17.1833      0.75827
     16      17.4151      0.00034
     17      18.2613      0.00000
     18      19.0188      0.00000
     19      19.2646      0.00000
     20      20.7978      0.00000
     21      21.2018      0.00000
     22      22.0003      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3047      2.00000
      2      -6.9490      2.00000
      3      -4.9914      2.00000
      4      -3.8630      2.00000
      5       0.9973      2.00000
      6       3.0492      2.00000
      7       4.2990      2.00000
      8       5.5599      2.00000
      9       5.9633      2.00000
     10       6.3511      2.00000
     11       7.3841      2.00000
     12       7.8834      2.00000
     13       8.0419      2.00000
     14       9.3235      2.00000
     15      16.5332      2.00000
     16      16.7480      2.00000
     17      17.1934      0.65244
     18      17.2486      0.21830
     19      20.8526      0.00000
     20      21.0585      0.00000
     21      22.3975      0.00000
     22      22.4311      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9546      2.00000
      2      -8.0535      2.00000
      3      -2.5424      2.00000
      4      -2.2595      2.00000
      5       2.1036      2.00000
      6       2.1669      2.00000
      7       3.6921      2.00000
      8       4.0583      2.00000
      9       5.7212      2.00000
     10       6.1126      2.00000
     11       6.2227      2.00000
     12       8.3326      2.00000
     13       8.9900      2.00000
     14       9.5490      2.00000
     15      15.7057      2.00000
     16      16.4698      2.00000
     17      16.8787      1.99994
     18      17.9555      0.00000
     19      18.3374      0.00000
     20      19.3587      0.00000
     21      20.5040      0.00000
     22      20.9665      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5007      2.00000
      2      -5.8639      2.00000
      3      -5.1112      2.00000
      4      -3.3462      2.00000
      5      -0.8658      2.00000
      6      -0.4815      2.00000
      7       2.6733      2.00000
      8       5.5013      2.00000
      9       5.9711      2.00000
     10       6.3818      2.00000
     11       7.8192      2.00000
     12       8.3807      2.00000
     13       9.0533      2.00000
     14       9.4538      2.00000
     15      11.1405      2.00000
     16      12.8909      2.00000
     17      19.0767      0.00000
     18      19.4115      0.00000
     19      19.5497      0.00000
     20      21.2771      0.00000
     21      21.7401      0.00000
     22      22.7040      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.5750      2.00000
      2      -6.3419      2.00000
      3      -3.0933      2.00000
      4      -2.0928      2.00000
      5      -0.0770      2.00000
      6       1.1453      2.00000
      7       2.2558      2.00000
      8       3.5288      2.00000
      9       4.0709      2.00000
     10       4.3548      2.00000
     11       4.3679      2.00000
     12       8.0338      2.00000
     13       9.2010      2.00000
     14      10.7553      2.00000
     15      14.6504      2.00000
     16      17.0324      1.93228
     17      17.5087      0.00000
     18      20.3052      0.00000
     19      20.4084      0.00000
     20      20.4379      0.00000
     21      21.0783      0.00000
     22      24.5369      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3051      2.00000
      2      -8.2130      2.00000
      3      -0.6150      2.00000
      4       0.0362      2.00000
      5       1.1094      2.00000
      6       1.2911      2.00000
      7       2.5079      2.00000
      8       4.4029      2.00000
      9       4.9931      2.00000
     10       5.0121      2.00000
     11       5.5638      2.00000
     12       7.5332      2.00000
     13       8.1690      2.00000
     14       9.2114      2.00000
     15      16.9589      1.99584
     16      18.3372      0.00000
     17      18.4627      0.00000
     18      18.7754      0.00000
     19      19.0503      0.00000
     20      20.4426      0.00000
     21      21.0746      0.00000
     22      21.6098      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
  9.238  12.262   0.002   0.000   0.001  -0.008  -0.002  -0.003
 12.262  16.275   0.003   0.001   0.001  -0.011  -0.002  -0.004
  0.002   0.003  -3.478  -0.002   0.001   6.804   0.004  -0.002
  0.000   0.001  -0.002  -3.476  -0.002   0.004   6.800   0.004
  0.001   0.001   0.001  -0.002  -3.474  -0.002   0.004   6.797
 -0.008  -0.011   6.804   0.004  -0.002 -15.394  -0.007   0.004
 -0.002  -0.002   0.004   6.800   0.004  -0.007 -15.386  -0.009
 -0.003  -0.004  -0.002   0.004   6.797   0.004  -0.009 -15.380
 total augmentation occupancy for first ion, spin component:           1
  8.894  -4.306   0.180   0.011   0.127   0.042   0.015   0.015
 -4.306   2.297  -0.138  -0.004  -0.089  -0.027  -0.012  -0.007
  0.180  -0.138   1.671   0.055  -0.023   0.153   0.021  -0.005
  0.011  -0.004   0.055   1.615  -0.024   0.021   0.130   0.005
  0.127  -0.089  -0.023  -0.024   1.725  -0.005   0.006   0.155
  0.042  -0.027   0.153   0.021  -0.005   0.018   0.002  -0.001
  0.015  -0.012   0.021   0.130   0.006   0.002   0.016   0.001
  0.015  -0.007  -0.005   0.005   0.155  -0.001   0.001   0.017


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


    CHARGE:  cpu time    0.0501: real time    0.0501
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1327: real time    0.1327
    STRESS:  cpu time    0.3210: real time    0.3210
    FORCOR:  cpu time    0.0292: real time    0.0292
    FORHAR:  cpu time    0.0072: real time    0.0072
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -571.97544  -480.90681  -486.63012   -50.00837    22.94601    51.46313
  Hartree     4.18012    29.90796    39.42740   -12.76043    -3.49115    10.71008
  E(xc)    -127.07400  -126.78145  -126.72752    -0.10896     0.05702     0.31300
  Local      52.57494   -48.70317   -54.10405    55.78304   -15.41454   -53.62515
  n-local   -27.05968   -27.07554   -33.60241     0.34231     4.16597     0.78308
  augment    -3.16254    -3.25777    -3.19585     0.04232    -0.05511    -0.05464
  Kinetic   534.44874   537.28457   592.37060     2.04379   -40.87927    -9.75627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.46590    30.00157    77.07183    -4.66630   -32.67107    -0.16678
  in kB     522.50199  1367.17351  3512.16876  -212.64358 -1488.82295    -7.59995
  external pressure =     1800.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.813E+01 0.185E+02 0.696E+01   -.907E+01 -.211E+02 -.766E+01   0.115E+01 0.290E+01 0.162E-01   0.138E-02 0.401E-03 0.817E-03
   -.813E+01 -.185E+02 -.696E+01   0.907E+01 0.211E+02 0.766E+01   -.115E+01 -.290E+01 -.162E-01   -.138E-02 -.401E-03 -.817E-03
   0.813E+01 0.185E+02 0.696E+01   -.907E+01 -.211E+02 -.766E+01   0.115E+01 0.290E+01 0.162E-01   0.138E-02 0.401E-03 0.817E-03
   -.813E+01 -.185E+02 -.696E+01   0.907E+01 0.211E+02 0.766E+01   -.115E+01 -.290E+01 -.162E-01   -.138E-02 -.401E-03 -.817E-03
   0.813E+01 0.185E+02 0.696E+01   -.907E+01 -.211E+02 -.766E+01   0.115E+01 0.290E+01 0.162E-01   0.138E-02 0.401E-03 0.817E-03
   -.813E+01 -.185E+02 -.696E+01   0.907E+01 0.211E+02 0.766E+01   -.115E+01 -.290E+01 -.162E-01   -.138E-02 -.401E-03 -.817E-03
   0.813E+01 0.185E+02 0.696E+01   -.907E+01 -.211E+02 -.766E+01   0.115E+01 0.290E+01 0.162E-01   0.138E-02 0.401E-03 0.817E-03
   -.813E+01 -.185E+02 -.696E+01   0.907E+01 0.211E+02 0.766E+01   -.115E+01 -.290E+01 -.162E-01   -.138E-02 -.401E-03 -.817E-03
 -----------------------------------------------------------------------------------------------
   0.195E-11 -.172E-11 -.556E-12   0.000E+00 0.249E-13 0.622E-14   -.111E-14 0.222E-14 -.135E-15   0.783E-14 0.220E-13 0.121E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.82716     -2.03722     -1.35559         0.213994      0.318220     -0.681406
      2.16369     -2.49095     -1.74236        -0.213994     -0.318220      0.681406
      2.10842     -0.64470      0.56512         0.213994      0.318220     -0.681406
      3.44494     -1.09843      0.17835        -0.213994     -0.318220      0.681406
      1.66086      0.24780     -0.96663         0.213994      0.318220     -0.681406
      2.99739     -0.20593     -1.35340        -0.213994     -0.318220      0.681406
      3.29248     -1.64196     -1.20897         0.213994      0.318220     -0.681406
      4.62900     -2.09569     -1.59574        -0.213994     -0.318220      0.681406
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.94122662 eV

  energy  without entropy=      -49.92883005  energy(sigma->0) =      -49.93502833
 
 d Force = 0.1127971E-01[-0.646E-02, 0.290E-01]  d Energy = 0.1082253E-01 0.457E-03
 d Force =-0.1272577E+01[-0.140E+01,-0.114E+01]  d Ewald  =-0.1273769E+01 0.119E-02


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


    POTLOK:  cpu time    0.0307: real time    0.0307


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




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


    WAVPRE:  cpu time    0.0068: real time    0.0068
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0282: real time    0.0282
     LOOP+:  cpu time    4.5791: real time    4.5805


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


    POTLOK:  cpu time    0.0273: real time    0.0273
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.5891: real time    0.5893
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6767: real time    0.6769

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1426061E+00  (-0.2130059E+01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7905589 magnetization 

 Broyden mixing:
  rms(total) = 0.11325E+00    rms(broyden)= 0.11321E+00
  rms(prec ) = 0.21739E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.63773659
  -Hartree energ DENC   =       -72.74813267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.58673519
  PAW double counting   =      3717.47511208    -3723.11402551
  entropy T*S    EENTRO =        -0.00748018
  eigenvalues    EBANDS =       123.62561560
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.08383277 eV

  energy without entropy =      -50.07635260  energy(sigma->0) =      -50.08009269


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




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


    POTLOK:  cpu time    0.0297: real time    0.0297
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.7389: real time    0.7389
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8288: real time    0.8288

 eigenvalue-minimisations  :  1838
 total energy-change (2. order) :-0.3596545E-02  (-0.2647549E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7913902 magnetization 

 Broyden mixing:
  rms(total) = 0.65695E-01    rms(broyden)= 0.65692E-01
  rms(prec ) = 0.12554E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7053
  1.7053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.63773659
  -Hartree energ DENC   =       -72.70532547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.58827926
  PAW double counting   =      3737.16796599    -3742.80449921
  entropy T*S    EENTRO =        -0.00727315
  eigenvalues    EBANDS =       123.57508055
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.08742932 eV

  energy without entropy =      -50.08015617  energy(sigma->0) =      -50.08379274


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




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


    POTLOK:  cpu time    0.0331: real time    0.0331
    SETDIJ:  cpu time    0.0064: real time    0.0064
     EDDAV:  cpu time    1.1273: real time    1.1274
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.0936: real time    0.0936
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.2640: real time    1.2642

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) : 0.9311941E-02  (-0.1889758E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7910259 magnetization 

 Broyden mixing:
  rms(total) = 0.71510E-02    rms(broyden)= 0.71497E-02
  rms(prec ) = 0.11483E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5729
  1.0414  2.1044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.63773659
  -Hartree energ DENC   =       -72.83456548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.60556833
  PAW double counting   =      3719.36565923    -3725.00880633
  entropy T*S    EENTRO =        -0.00712695
  eigenvalues    EBANDS =       123.70281111
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.07811738 eV

  energy without entropy =      -50.07099043  energy(sigma->0) =      -50.07455390


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




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


    POTLOK:  cpu time    0.0475: real time    0.0476
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.0796: real time    1.0801
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.0884: real time    0.0886
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2241: real time    1.2249

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.1472935E-03  (-0.1765840E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7910430 magnetization 

 Broyden mixing:
  rms(total) = 0.52939E-02    rms(broyden)= 0.52938E-02
  rms(prec ) = 0.74577E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6361
  1.0168  2.0666  1.8249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.63773659
  -Hartree energ DENC   =       -72.85785001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.60731657
  PAW double counting   =      3717.44171846    -3723.08462603
  entropy T*S    EENTRO =        -0.00711933
  eigenvalues    EBANDS =       123.72395294
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.07826467 eV

  energy without entropy =      -50.07114534  energy(sigma->0) =      -50.07470501


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0440
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0575: real time    1.0580
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0884: real time    0.0884
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1986: real time    1.1992

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) : 0.3676940E-05  (-0.2860579E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7910160 magnetization 

 Broyden mixing:
  rms(total) = 0.10722E-02    rms(broyden)= 0.10722E-02
  rms(prec ) = 0.15316E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6217
  2.4393  1.9572  0.9904  1.1001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.63773659
  -Hartree energ DENC   =       -72.87945945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.60901929
  PAW double counting   =      3715.05554423    -3720.69826618
  entropy T*S    EENTRO =        -0.00711399
  eigenvalues    EBANDS =       123.74367239
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.07826099 eV

  energy without entropy =      -50.07114700  energy(sigma->0) =      -50.07470400


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0447
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.9263: real time    0.9268
       DOS:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.9788: real time    0.9792

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.4712604E-06  (-0.3069495E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7910160 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.63773659
  -Hartree energ DENC   =       -72.88097182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.60919343
  PAW double counting   =      3714.60821295    -3720.25081877
  entropy T*S    EENTRO =        -0.00711366
  eigenvalues    EBANDS =       123.74489369
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.07826147 eV

  energy without entropy =      -50.07114780  energy(sigma->0) =      -50.07470463


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9693       2 -41.9693       3 -41.9693       4 -41.9693       5 -41.9693
       6 -41.9693       7 -41.9693       8 -41.9693
 
 
 
 E-fermi :  17.2454     XC(G=0): -14.7948     alpha+bet :-22.8049

 Fermi energy:        17.2454469641

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0899      2.00000
      2      -5.8354      2.00000
      3      -1.8926      2.00000
      4      -1.7687      2.00000
      5       1.3403      2.00000
      6       1.6585      2.00000
      7       3.2191      2.00000
      8       3.2809      2.00000
      9       4.0917      2.00000
     10       7.2145      2.00000
     11       7.4336      2.00000
     12       7.7731      2.00000
     13       8.4834      2.00000
     14       8.5197      2.00000
     15      13.5010      2.00000
     16      17.4932      0.00046
     17      17.5926      0.00000
     18      18.4780      0.00000
     19      18.7586      0.00000
     20      20.2264      0.00000
     21      21.2771      0.00000
     22      22.2385      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2204      2.00000
      2      -4.6108      2.00000
      3      -4.0695      2.00000
      4      -1.2330      2.00000
      5      -0.0261      2.00000
      6       1.4877      2.00000
      7       2.2077      2.00000
      8       2.5891      2.00000
      9       4.6783      2.00000
     10       5.0690      2.00000
     11       5.7669      2.00000
     12       5.7866      2.00000
     13       6.3031      2.00000
     14      11.2418      2.00000
     15      14.4644      2.00000
     16      14.6345      2.00000
     17      18.5180      0.00000
     18      18.8787      0.00000
     19      22.1076      0.00000
     20      23.6499      0.00000
     21      23.7689      0.00000
     22      24.2558      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.4559      2.00000
      2      -5.3565      2.00000
      3      -4.0899      2.00000
      4      -2.9360      2.00000
      5      -0.1449      2.00000
      6       0.4464      2.00000
      7       2.8325      2.00000
      8       4.3075      2.00000
      9       4.3689      2.00000
     10       4.4971      2.00000
     11       6.3717      2.00000
     12       8.2586      2.00000
     13       8.7016      2.00000
     14       9.4505      2.00000
     15      13.5395      2.00000
     16      15.1266      2.00000
     17      17.0854      1.97639
     18      17.8508      0.00000
     19      21.5797      0.00000
     20      21.6122      0.00000
     21      23.2123      0.00000
     22      24.7686      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8355      2.00000
      2      -5.3410      2.00000
      3      -3.8334      2.00000
      4      -1.7836      2.00000
      5      -0.2001      2.00000
      6       2.4218      2.00000
      7       3.9423      2.00000
      8       4.2562      2.00000
      9       5.2610      2.00000
     10       5.3205      2.00000
     11       8.3185      2.00000
     12       8.4727      2.00000
     13       8.8595      2.00000
     14      10.4444      2.00000
     15      13.9767      2.00000
     16      15.0711      2.00000
     17      16.8694      2.00000
     18      17.6964      0.00000
     19      18.7052      0.00000
     20      19.7030      0.00000
     21      20.8761      0.00000
     22      21.7467      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9281      2.00000
      2      -6.1440      2.00000
      3      -5.0752      2.00000
      4      -0.9553      2.00000
      5      -0.4678      2.00000
      6       1.7321      2.00000
      7       2.1598      2.00000
      8       5.4438      2.00000
      9       6.6825      2.00000
     10       6.8196      2.00000
     11       7.0792      2.00000
     12       7.2641      2.00000
     13       8.8513      2.00000
     14      10.0471      2.00000
     15      15.8932      2.00000
     16      16.6937      2.00000
     17      17.0939      1.96789
     18      18.8706      0.00000
     19      19.4022      0.00000
     20      21.6656      0.00000
     21      21.9527      0.00000
     22      22.3520      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.6431      2.00000
      2      -5.2601      2.00000
      3      -2.6148      2.00000
      4      -2.2973      2.00000
      5      -1.2940      2.00000
      6       1.5869      2.00000
      7       2.5096      2.00000
      8       2.7834      2.00000
      9       3.4869      2.00000
     10       3.7897      2.00000
     11       4.8487      2.00000
     12       5.5343      2.00000
     13       9.3152      2.00000
     14      10.0440      2.00000
     15      17.0716      1.98607
     16      19.3136      0.00000
     17      19.5187      0.00000
     18      20.8711      0.00000
     19      20.9671      0.00000
     20      22.7165      0.00000
     21      22.8156      0.00000
     22      23.4552      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -7.0185      2.00000
      2      -6.1817      2.00000
      3      -5.4715      2.00000
      4      -0.9686      2.00000
      5      -0.2106      2.00000
      6      -0.0268      2.00000
      7       1.8162      2.00000
      8       2.2075      2.00000
      9       3.1374      2.00000
     10       4.5155      2.00000
     11       7.1262      2.00000
     12       8.1204      2.00000
     13       8.3181      2.00000
     14      12.0841      2.00000
     15      15.3717      2.00000
     16      16.8258      2.00000
     17      18.4614      0.00000
     18      20.6109      0.00000
     19      21.3100      0.00000
     20      21.8700      0.00000
     21      23.3525      0.00000
     22      23.9137      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1115      2.00000
      2      -7.5923      2.00000
      3      -3.9540      2.00000
      4      -2.0997      2.00000
      5      -0.3980      2.00000
      6       0.0222      2.00000
      7       2.5937      2.00000
      8       4.6164      2.00000
      9       6.5675      2.00000
     10       8.2041      2.00000
     11       9.3872      2.00000
     12      10.0241      2.00000
     13      10.2689      2.00000
     14      10.9897      2.00000
     15      12.5528      2.00000
     16      13.0365      2.00000
     17      18.1439      0.00000
     18      18.2124      0.00000
     19      18.5888      0.00000
     20      21.0397      0.00000
     21      21.7394      0.00000
     22      23.9474      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1900      2.00000
      2      -7.3908      2.00000
      3      -3.4555      2.00000
      4      -3.2094      2.00000
      5      -0.5567      2.00000
      6       0.1960      2.00000
      7       3.1578      2.00000
      8       5.8937      2.00000
      9       6.5480      2.00000
     10       6.8680      2.00000
     11       9.2913      2.00000
     12       9.9868      2.00000
     13      10.3312      2.00000
     14      10.7071      2.00000
     15      12.9876      2.00000
     16      12.9964      2.00000
     17      17.7150      0.00000
     18      18.6909      0.00000
     19      19.1323      0.00000
     20      20.4701      0.00000
     21      21.6088      0.00000
     22      23.1051      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.7376      2.00000
      2      -6.2034      2.00000
      3      -5.8099      2.00000
      4      -1.2884      2.00000
      5      -0.9146      2.00000
      6       1.0801      2.00000
      7       2.2604      2.00000
      8       2.9971      2.00000
      9       3.0683      2.00000
     10       3.3854      2.00000
     11       7.1402      2.00000
     12       7.9618      2.00000
     13       8.5887      2.00000
     14      11.8070      2.00000
     15      15.1203      2.00000
     16      17.3784      0.06016
     17      19.1563      0.00000
     18      20.3273      0.00000
     19      21.0005      0.00000
     20      21.4627      0.00000
     21      22.4276      0.00000
     22      22.5111      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8351      2.00000
      2      -4.5912      2.00000
      3      -2.5454      2.00000
      4      -2.0304      2.00000
      5      -1.2307      2.00000
      6       0.5974      2.00000
      7       0.9753      2.00000
      8       2.2378      2.00000
      9       3.1556      2.00000
     10       5.4109      2.00000
     11       5.7314      2.00000
     12       5.7327      2.00000
     13       9.2515      2.00000
     14      10.5289      2.00000
     15      17.7793      0.00000
     16      19.4429      0.00000
     17      19.8159      0.00000
     18      20.4406      0.00000
     19      21.3471      0.00000
     20      21.6129      0.00000
     21      22.8162      0.00000
     22      22.8854      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0595      2.00000
      2      -6.0015      2.00000
      3      -4.1919      2.00000
      4      -1.9027      2.00000
      5      -1.3361      2.00000
      6       2.2491      2.00000
      7       2.6302      2.00000
      8       5.0895      2.00000
      9       5.6343      2.00000
     10       6.4625      2.00000
     11       7.2758      2.00000
     12       8.6946      2.00000
     13       8.9286      2.00000
     14      10.4817      2.00000
     15      16.8955      2.00000
     16      17.1866      1.59439
     17      17.6890      0.00000
     18      18.1853      0.00000
     19      19.7505      0.00000
     20      19.9308      0.00000
     21      21.0317      0.00000
     22      22.5193      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8450      2.00000
      2      -5.2970      2.00000
      3      -3.5644      2.00000
      4      -1.8262      2.00000
      5      -0.8379      2.00000
      6       2.0247      2.00000
      7       3.7616      2.00000
      8       5.1458      2.00000
      9       5.1712      2.00000
     10       6.2328      2.00000
     11       7.4680      2.00000
     12       8.8540      2.00000
     13       9.1638      2.00000
     14      10.2318      2.00000
     15      14.4961      2.00000
     16      15.0991      2.00000
     17      16.9108      2.00000
     18      17.2650      0.78235
     19      18.2924      0.00000
     20      18.5671      0.00000
     21      20.7799      0.00000
     22      22.0343      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.4115      2.00000
      2      -5.5572      2.00000
      3      -3.6833      2.00000
      4      -3.3043      2.00000
      5       0.2769      2.00000
      6       1.0017      2.00000
      7       1.3972      2.00000
      8       3.6013      2.00000
      9       4.0426      2.00000
     10       5.9658      2.00000
     11       8.0534      2.00000
     12       8.2790      2.00000
     13       8.3793      2.00000
     14       8.3993      2.00000
     15      13.7248      2.00000
     16      14.9950      2.00000
     17      17.1435      1.85059
     18      17.4581      0.00263
     19      21.2968      0.00000
     20      21.7025      0.00000
     21      23.2920      0.00000
     22      23.5943      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.3360      2.00000
      2      -3.9549      2.00000
      3      -3.8121      2.00000
      4      -1.8065      2.00000
      5      -0.5938      2.00000
      6       1.3641      2.00000
      7       2.1499      2.00000
      8       2.8763      2.00000
      9       3.2640      2.00000
     10       5.3327      2.00000
     11       6.1483      2.00000
     12       6.1587      2.00000
     13       7.8093      2.00000
     14      10.2544      2.00000
     15      14.3248      2.00000
     16      15.0143      2.00000
     17      19.6605      0.00000
     18      19.8184      0.00000
     19      21.7150      0.00000
     20      22.7330      0.00000
     21      22.8939      0.00000
     22      24.0125      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1506      2.00000
      2      -5.4050      2.00000
      3      -2.4205      2.00000
      4      -1.5756      2.00000
      5       1.0135      2.00000
      6       1.7698      2.00000
      7       2.4421      2.00000
      8       3.5063      2.00000
      9       4.9231      2.00000
     10       6.5092      2.00000
     11       6.8231      2.00000
     12       7.2726      2.00000
     13       9.4374      2.00000
     14       9.7575      2.00000
     15      14.2783      2.00000
     16      16.3470      2.00000
     17      18.2471      0.00000
     18      18.3823      0.00000
     19      18.6298      0.00000
     20      19.5565      0.00000
     21      21.4726      0.00000
     22      21.5482      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0927      2.00000
      2      -8.4854      2.00000
      3      -1.1521      2.00000
      4       0.9360      2.00000
      5       1.7206      2.00000
      6       1.8101      2.00000
      7       2.1341      2.00000
      8       4.4933      2.00000
      9       4.5034      2.00000
     10       5.0419      2.00000
     11       5.7914      2.00000
     12       7.0340      2.00000
     13       8.2987      2.00000
     14       8.5422      2.00000
     15      15.0428      2.00000
     16      19.0392      0.00000
     17      19.2579      0.00000
     18      19.7374      0.00000
     19      19.9574      0.00000
     20      20.0045      0.00000
     21      20.7742      0.00000
     22      20.8752      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1898      2.00000
      2      -6.8963      2.00000
      3      -3.3718      2.00000
      4      -1.3569      2.00000
      5      -0.4102      2.00000
      6       2.2873      2.00000
      7       2.6935      2.00000
      8       3.0267      2.00000
      9       3.1595      2.00000
     10       4.8829      2.00000
     11       4.9519      2.00000
     12       6.6129      2.00000
     13       8.4875      2.00000
     14      11.9996      2.00000
     15      15.3818      2.00000
     16      16.1229      2.00000
     17      16.3437      2.00000
     18      17.9907      0.00000
     19      21.4464      0.00000
     20      22.3161      0.00000
     21      23.6351      0.00000
     22      23.7514      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5869      2.00000
      2      -5.5905      2.00000
      3      -4.3851      2.00000
      4      -4.3128      2.00000
      5      -1.1414      2.00000
      6       0.3771      2.00000
      7       2.8916      2.00000
      8       4.3478      2.00000
      9       6.3003      2.00000
     10       6.3887      2.00000
     11       7.1987      2.00000
     12       8.5501      2.00000
     13       9.0137      2.00000
     14      10.4012      2.00000
     15      11.2958      2.00000
     16      12.3126      2.00000
     17      18.0474      0.00000
     18      19.4459      0.00000
     19      21.4784      0.00000
     20      22.6886      0.00000
     21      22.9098      0.00000
     22      23.0814      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8904      2.00000
      2      -8.0678      2.00000
      3      -3.3025      2.00000
      4      -0.9233      2.00000
      5       2.2482      2.00000
      6       2.2883      2.00000
      7       3.1904      2.00000
      8       4.6686      2.00000
      9       4.8477      2.00000
     10       5.8788      2.00000
     11       6.3929      2.00000
     12       8.0319      2.00000
     13       8.4341      2.00000
     14      10.2164      2.00000
     15      15.2618      2.00000
     16      15.6815      2.00000
     17      16.9291      1.99999
     18      17.7404      0.00000
     19      19.2842      0.00000
     20      19.4204      0.00000
     21      22.1167      0.00000
     22      22.6168      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8726      2.00000
      2      -7.5762      2.00000
      3      -5.3920      2.00000
      4      -3.0911      2.00000
      5       1.1999      2.00000
      6       3.8797      2.00000
      7       4.6582      2.00000
      8       4.9712      2.00000
      9       5.7532      2.00000
     10       6.7330      2.00000
     11       6.8369      2.00000
     12       7.8200      2.00000
     13       7.8562      2.00000
     14       8.8211      2.00000
     15      15.1549      2.00000
     16      16.3525      2.00000
     17      17.3897      0.04135
     18      18.3381      0.00000
     19      19.0595      0.00000
     20      22.7937      0.00000
     21      23.1158      0.00000
     22      23.1819      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.5640      2.00000
      2      -6.7341      2.00000
      3      -2.5982      2.00000
      4      -1.8698      2.00000
      5      -0.8699      2.00000
      6      -0.2877      2.00000
      7       0.7274      2.00000
      8       1.4606      2.00000
      9       5.2823      2.00000
     10       5.4865      2.00000
     11       6.3088      2.00000
     12       6.7914      2.00000
     13      10.8739      2.00000
     14      10.9457      2.00000
     15      15.9799      2.00000
     16      16.6415      2.00000
     17      18.7833      0.00000
     18      19.9993      0.00000
     19      20.4297      0.00000
     20      21.6026      0.00000
     21      21.6114      0.00000
     22      21.8682      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.5542      2.00000
      2      -5.2654      2.00000
      3      -4.8033      2.00000
      4      -3.5591      2.00000
      5      -2.4570      2.00000
      6      -2.2128      2.00000
      7       3.7744      2.00000
      8       4.7146      2.00000
      9       5.2881      2.00000
     10       5.6734      2.00000
     11       7.2005      2.00000
     12       7.2053      2.00000
     13       9.6443      2.00000
     14      11.8438      2.00000
     15      16.1661      2.00000
     16      16.3162      2.00000
     17      16.4551      2.00000
     18      18.4578      0.00000
     19      19.6822      0.00000
     20      20.8764      0.00000
     21      21.2025      0.00000
     22      21.9457      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1096      2.00000
      2      -6.9026      2.00000
      3      -6.5816      2.00000
      4      -4.3893      2.00000
      5       1.2268      2.00000
      6       2.4952      2.00000
      7       3.8898      2.00000
      8       4.9966      2.00000
      9       7.1038      2.00000
     10       7.4429      2.00000
     11       8.4372      2.00000
     12       8.7281      2.00000
     13      10.7103      2.00000
     14      11.7864      2.00000
     15      11.8051      2.00000
     16      12.3563      2.00000
     17      17.6822      0.00000
     18      18.2015      0.00000
     19      18.9472      0.00000
     20      20.0109      0.00000
     21      21.8120      0.00000
     22      23.1862      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3418      2.00000
      2      -6.3008      2.00000
      3      -6.2063      2.00000
      4      -5.3735      2.00000
      5       1.0159      2.00000
      6       3.3390      2.00000
      7       3.3426      2.00000
      8       6.2337      2.00000
      9       7.2222      2.00000
     10       7.3183      2.00000
     11       7.3304      2.00000
     12       9.1570      2.00000
     13      10.6111      2.00000
     14      10.8354      2.00000
     15      11.8679      2.00000
     16      13.0251      2.00000
     17      17.7929      0.00000
     18      18.2919      0.00000
     19      19.1258      0.00000
     20      19.1802      0.00000
     21      22.0149      0.00000
     22      22.4674      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.8994      2.00000
      2      -5.6888      2.00000
      3      -5.3240      2.00000
      4      -3.4836      2.00000
      5      -2.8870      2.00000
      6      -1.5772      2.00000
      7       3.8366      2.00000
      8       5.2745      2.00000
      9       5.3650      2.00000
     10       5.3906      2.00000
     11       6.5898      2.00000
     12       8.1031      2.00000
     13       9.0793      2.00000
     14      11.3838      2.00000
     15      15.1457      2.00000
     16      17.9840      0.00000
     17      18.0432      0.00000
     18      18.0457      0.00000
     19      18.4524      0.00000
     20      20.5443      0.00000
     21      20.7000      0.00000
     22      21.7205      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1510      2.00000
      2      -5.7316      2.00000
      3      -2.2593      2.00000
      4      -1.7008      2.00000
      5      -1.2878      2.00000
      6      -0.7477      2.00000
      7       0.3107      2.00000
      8       1.3144      2.00000
      9       3.7700      2.00000
     10       6.2184      2.00000
     11       7.1193      2.00000
     12       7.4240      2.00000
     13      11.1720      2.00000
     14      11.2576      2.00000
     15      16.5564      2.00000
     16      17.6819      0.00000
     17      18.4444      0.00000
     18      19.2236      0.00000
     19      19.8156      0.00000
     20      20.7939      0.00000
     21      21.3637      0.00000
     22      21.7702      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2664      2.00000
      2      -6.9220      2.00000
      3      -4.9708      2.00000
      4      -3.7667      2.00000
      5       1.1567      2.00000
      6       2.9297      2.00000
      7       4.1065      2.00000
      8       5.4754      2.00000
      9       6.1363      2.00000
     10       6.4265      2.00000
     11       7.4439      2.00000
     12       7.8936      2.00000
     13       8.0927      2.00000
     14       9.2066      2.00000
     15      16.2944      2.00000
     16      16.7438      2.00000
     17      17.3290      0.23729
     18      17.4131      0.01774
     19      20.6961      0.00000
     20      20.9275      0.00000
     21      22.0842      0.00000
     22      22.8192      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9177      2.00000
      2      -8.0285      2.00000
      3      -2.5098      2.00000
      4      -2.1171      2.00000
      5       2.0073      2.00000
      6       2.1729      2.00000
      7       3.9195      2.00000
      8       4.1278      2.00000
      9       5.6280      2.00000
     10       6.0211      2.00000
     11       6.2713      2.00000
     12       8.1959      2.00000
     13       8.6057      2.00000
     14       9.9267      2.00000
     15      15.7826      2.00000
     16      16.5252      2.00000
     17      16.7318      2.00000
     18      17.8023      0.00000
     19      18.2975      0.00000
     20      19.4256      0.00000
     21      20.4153      0.00000
     22      20.8454      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4488      2.00000
      2      -5.8372      2.00000
      3      -5.0333      2.00000
      4      -3.2651      2.00000
      5      -0.8347      2.00000
      6      -0.5924      2.00000
      7       2.6384      2.00000
      8       5.5979      2.00000
      9       5.9857      2.00000
     10       6.2660      2.00000
     11       7.7306      2.00000
     12       8.3183      2.00000
     13       9.1155      2.00000
     14       9.5395      2.00000
     15      11.1075      2.00000
     16      13.2693      2.00000
     17      19.1695      0.00000
     18      19.3713      0.00000
     19      19.5468      0.00000
     20      21.2023      0.00000
     21      21.3610      0.00000
     22      22.3385      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.5427      2.00000
      2      -6.2870      2.00000
      3      -3.0091      2.00000
      4      -2.0183      2.00000
      5      -0.0001      2.00000
      6       1.0586      2.00000
      7       2.1651      2.00000
      8       3.4702      2.00000
      9       4.1945      2.00000
     10       4.2039      2.00000
     11       4.4299      2.00000
     12       8.0510      2.00000
     13       9.5091      2.00000
     14      10.3122      2.00000
     15      14.9145      2.00000
     16      17.1938      1.53508
     17      17.8103      0.00000
     18      19.5655      0.00000
     19      20.4940      0.00000
     20      20.5859      0.00000
     21      21.1892      0.00000
     22      24.1508      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2757      2.00000
      2      -8.1780      2.00000
      3      -0.5987      2.00000
      4       0.2029      2.00000
      5       1.2454      2.00000
      6       1.3944      2.00000
      7       2.5772      2.00000
      8       4.2965      2.00000
      9       4.8533      2.00000
     10       5.0314      2.00000
     11       5.3522      2.00000
     12       7.5982      2.00000
     13       7.8844      2.00000
     14       9.5089      2.00000
     15      17.1083      1.94764
     16      17.7046      0.00000
     17      18.1441      0.00000
     18      18.7185      0.00000
     19      19.2825      0.00000
     20      20.3978      0.00000
     21      21.1402      0.00000
     22      21.7941      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
  9.237  12.261   0.002   0.000   0.001  -0.008  -0.001  -0.002
 12.261  16.274   0.003   0.000   0.001  -0.010  -0.002  -0.003
  0.002   0.003  -3.477  -0.002   0.001   6.803   0.003  -0.002
  0.000   0.000  -0.002  -3.473  -0.002   0.003   6.795   0.005
  0.001   0.001   0.001  -0.002  -3.474  -0.002   0.005   6.796
 -0.008  -0.010   6.803   0.003  -0.002 -15.391  -0.006   0.003
 -0.001  -0.002   0.003   6.795   0.005  -0.006 -15.378  -0.009
 -0.002  -0.003  -0.002   0.005   6.796   0.003  -0.009 -15.379
 total augmentation occupancy for first ion, spin component:           1
  8.881  -4.291   0.147  -0.044   0.054   0.037   0.007   0.007
 -4.291   2.283  -0.111   0.026  -0.043  -0.024  -0.008  -0.003
  0.147  -0.111   1.704   0.045  -0.014   0.159   0.018  -0.002
 -0.044   0.026   0.045   1.574  -0.017   0.018   0.121   0.007
  0.054  -0.043  -0.014  -0.017   1.731  -0.002   0.007   0.157
  0.037  -0.024   0.159   0.018  -0.002   0.018   0.002  -0.001
  0.007  -0.008   0.018   0.121   0.007   0.002   0.015   0.001
  0.007  -0.003  -0.002   0.007   0.157  -0.001   0.001   0.017


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


    CHARGE:  cpu time    0.0882: real time    0.0882
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.2220: real time    0.2221
    STRESS:  cpu time    0.4502: real time    0.4504
    FORCOR:  cpu time    0.0460: real time    0.0460
    FORHAR:  cpu time    0.0130: real time    0.0130
    MIXING:  cpu time    0.0012: real time    0.0012
    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   149.53378   149.53378   149.53378
  Ewald    -558.62375  -464.82913  -517.18713   -40.30638    15.32791    55.14542
  Hartree     6.21634    30.92865    35.73371   -10.86576    -4.42477    11.15958
  E(xc)    -127.03060  -126.75386  -126.77036    -0.08378     0.02577     0.32153
  Local      39.77888   -62.88840   -25.17666    45.88498    -7.62934   -57.10685
  n-local   -26.32158   -26.13174   -35.02734     0.55447     3.83409     0.98809
  augment    -3.18120    -3.28126    -3.14996     0.03079    -0.04690    -0.06167
  Kinetic   528.50726   530.21537   604.97478    -0.02657   -36.90700   -11.95023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87911    26.79340    82.93083    -4.81224   -29.82024    -1.50413
  in kB     404.62183  1220.97710  3779.16380  -219.29425 -1358.91060   -68.54337
  external pressure =     1801.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.539E+01 0.163E+02 0.432E+01   -.602E+01 -.188E+02 -.480E+01   0.923E+00 0.228E+01 0.862E-01   -.267E-03 0.958E-03 -.930E-04
   -.539E+01 -.163E+02 -.432E+01   0.602E+01 0.188E+02 0.480E+01   -.923E+00 -.228E+01 -.862E-01   0.267E-03 -.958E-03 0.930E-04
   0.539E+01 0.163E+02 0.432E+01   -.602E+01 -.188E+02 -.480E+01   0.923E+00 0.228E+01 0.862E-01   -.267E-03 0.958E-03 -.930E-04
   -.539E+01 -.163E+02 -.432E+01   0.602E+01 0.188E+02 0.480E+01   -.923E+00 -.228E+01 -.862E-01   0.267E-03 -.958E-03 0.930E-04
   0.539E+01 0.163E+02 0.432E+01   -.602E+01 -.188E+02 -.480E+01   0.923E+00 0.228E+01 0.862E-01   -.267E-03 0.958E-03 -.930E-04
   -.539E+01 -.163E+02 -.432E+01   0.602E+01 0.188E+02 0.480E+01   -.923E+00 -.228E+01 -.862E-01   0.267E-03 -.958E-03 0.930E-04
   0.539E+01 0.163E+02 0.432E+01   -.602E+01 -.188E+02 -.480E+01   0.923E+00 0.228E+01 0.862E-01   -.267E-03 0.958E-03 -.930E-04
   -.539E+01 -.163E+02 -.432E+01   0.602E+01 0.188E+02 0.480E+01   -.923E+00 -.228E+01 -.862E-01   0.267E-03 -.958E-03 0.930E-04
 -----------------------------------------------------------------------------------------------
   0.111E-11 -.468E-12 -.136E-12   -.240E-13 0.355E-14 0.533E-14   -.333E-15 0.000E+00 0.555E-16   -.229E-14 -.953E-14 -.545E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.81747     -2.03082     -1.38742         0.287819     -0.230296     -0.403585
      2.17338     -2.49735     -1.71052        -0.287819      0.230296      0.403585
      2.09873     -0.63830      0.53329         0.287819     -0.230296     -0.403585
      3.45463     -1.10483      0.21019        -0.287819      0.230296      0.403585
      1.65117      0.25420     -0.99847         0.287819     -0.230296     -0.403585
      3.00708     -0.21233     -1.32157        -0.287819      0.230296      0.403585
      3.28279     -1.63556     -1.24080         0.287819     -0.230296     -0.403585
      4.63869     -2.10209     -1.56390        -0.287819      0.230296      0.403585
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.07826147 eV

  energy  without entropy=      -50.07114780  energy(sigma->0) =      -50.07470463
 
 d Force = 0.1209648E+00[ 0.687E-01, 0.173E+00]  d Energy = 0.1370348E+00-0.161E-01
 d Force = 0.1150478E+01[ 0.726E+00, 0.157E+01]  d Ewald  = 0.1127759E+01 0.227E-01


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


    POTLOK:  cpu time    0.0499: real time    0.0499


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.137035  1 .order   -0.120965   -0.173246   -0.068683
  (g-gl).g = 0.207E+00      g.g   = 0.236E+00  gl.gl    = 0.326E+00
 g(Force)  = 0.236E+00   g(Stress)= 0.000E+00 ortho     = 0.263E-01
 gamma     =   0.63385
 trial     =   0.68578
 opt step  =   0.89075  (harmonic =   1.13624) maximal distance =0.04135118
 next E    =   -50.088955   (d E  =  -0.14773)


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


    WAVPRE:  cpu time    0.0094: real time    0.0094
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0417: real time    0.0417
     LOOP+:  cpu time    7.1058: real time    7.1083


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


    POTLOK:  cpu time    0.0440: real time    0.0440
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    0.9540: real time    0.9552
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0887: real time    0.0887
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.0959: real time    1.0971

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) :-0.1141546E-01  (-0.1854587E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7922918 magnetization 

 Broyden mixing:
  rms(total) = 0.30012E-01    rms(broyden)= 0.29997E-01
  rms(prec ) = 0.57825E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.82408394
  -Hartree energ DENC   =       -72.70942006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.60253601
  PAW double counting   =      3714.55742377    -3720.19987422
  entropy T*S    EENTRO =        -0.00607484
  eigenvalues    EBANDS =       123.75373751
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.08967646 eV

  energy without entropy =      -50.08360162  energy(sigma->0) =      -50.08663904


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




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0443
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.2979: real time    1.3017
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.0725: real time    0.0726
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.4220: real time    1.4259

 eigenvalue-minimisations  :  1876
 total energy-change (2. order) :-0.6150316E-03  (-0.2243262E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7922681 magnetization 

 Broyden mixing:
  rms(total) = 0.17496E-01    rms(broyden)= 0.17495E-01
  rms(prec ) = 0.33433E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0578
  2.0578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.82408394
  -Hartree energ DENC   =       -72.71138288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.60378273
  PAW double counting   =      3717.14678066    -3722.79049681
  entropy T*S    EENTRO =        -0.00599036
  eigenvalues    EBANDS =       123.75501979
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.09029149 eV

  energy without entropy =      -50.08430113  energy(sigma->0) =      -50.08729631


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




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0307: real time    0.0307
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    1.0148: real time    1.0157
       DOS:  cpu time    0.0025: real time    0.0025
    CHARGE:  cpu time    0.0936: real time    0.0937
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1463: real time    1.1473

 eigenvalue-minimisations  :  1686
 total energy-change (2. order) : 0.6618690E-03  (-0.1500446E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7921855 magnetization 

 Broyden mixing:
  rms(total) = 0.18206E-02    rms(broyden)= 0.18202E-02
  rms(prec ) = 0.35298E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5658
  1.0234  2.1082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.82408394
  -Hartree energ DENC   =       -72.73853709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.60739827
  PAW double counting   =      3715.50060857    -3721.14652389
  entropy T*S    EENTRO =        -0.00589641
  eigenvalues    EBANDS =       123.78132555
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.08962962 eV

  energy without entropy =      -50.08373321  energy(sigma->0) =      -50.08668142


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0472
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.2009: real time    1.2012
       DOS:  cpu time    0.0025: real time    0.0025
    CHARGE:  cpu time    0.0992: real time    0.0992
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.3567: real time    1.3571

 eigenvalue-minimisations  :  1706
 total energy-change (2. order) :-0.5148121E-05  (-0.1272607E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7921954 magnetization 

 Broyden mixing:
  rms(total) = 0.12170E-02    rms(broyden)= 0.12170E-02
  rms(prec ) = 0.17224E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7179
  1.1065  1.8115  2.2357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.82408394
  -Hartree energ DENC   =       -72.74136501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.60748751
  PAW double counting   =      3715.50526147    -3721.15107005
  entropy T*S    EENTRO =        -0.00590646
  eigenvalues    EBANDS =       123.78396240
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.08963477 eV

  energy without entropy =      -50.08372831  energy(sigma->0) =      -50.08668154


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0502
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    1.0652: real time    1.0662
       DOS:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1242: real time    1.1253

 eigenvalue-minimisations  :  1334
 total energy-change (2. order) : 0.1499388E-06  (-0.1854373E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7921954 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1540.82408394
  -Hartree energ DENC   =       -72.74564519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.60780738
  PAW double counting   =      3715.47590548    -3721.12178849
  entropy T*S    EENTRO =        -0.00590940
  eigenvalues    EBANDS =       123.78800022
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.08963462 eV

  energy without entropy =      -50.08372522  energy(sigma->0) =      -50.08667992


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9668       2 -41.9668       3 -41.9668       4 -41.9668       5 -41.9668
       6 -41.9668       7 -41.9668       8 -41.9668
 
 
 
 E-fermi :  17.2993     XC(G=0): -14.7952     alpha+bet :-22.8049

 Fermi energy:        17.2992680097

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0825      2.00000
      2      -5.8219      2.00000
      3      -1.8896      2.00000
      4      -1.7513      2.00000
      5       1.3582      2.00000
      6       1.7007      2.00000
      7       3.2553      2.00000
      8       3.2605      2.00000
      9       4.0833      2.00000
     10       7.1804      2.00000
     11       7.4443      2.00000
     12       7.7615      2.00000
     13       8.4456      2.00000
     14       8.4815      2.00000
     15      13.3954      2.00000
     16      17.5885      0.00004
     17      17.6246      0.00000
     18      18.4560      0.00000
     19      18.8209      0.00000
     20      20.3134      0.00000
     21      21.0305      0.00000
     22      21.2225      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2109      2.00000
      2      -4.5861      2.00000
      3      -4.0550      2.00000
      4      -1.2671      2.00000
      5       0.0104      2.00000
      6       1.4949      2.00000
      7       2.2359      2.00000
      8       2.5872      2.00000
      9       4.6846      2.00000
     10       5.0640      2.00000
     11       5.7111      2.00000
     12       5.7656      2.00000
     13       6.2755      2.00000
     14      11.2961      2.00000
     15      14.4968      2.00000
     16      14.5830      2.00000
     17      18.5563      0.00000
     18      18.9450      0.00000
     19      22.0308      0.00000
     20      23.6261      0.00000
     21      23.7869      0.00000
     22      24.2176      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.4474      2.00000
      2      -5.3405      2.00000
      3      -4.0642      2.00000
      4      -2.9102      2.00000
      5      -0.1372      2.00000
      6       0.3921      2.00000
      7       2.8221      2.00000
      8       4.3107      2.00000
      9       4.3269      2.00000
     10       4.5199      2.00000
     11       6.3377      2.00000
     12       8.2883      2.00000
     13       8.7355      2.00000
     14       9.4398      2.00000
     15      13.5525      2.00000
     16      15.2763      2.00000
     17      16.9848      1.99999
     18      17.8039      0.00000
     19      21.5496      0.00000
     20      21.6497      0.00000
     21      23.3422      0.00000
     22      24.6233      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8284      2.00000
      2      -5.3247      2.00000
      3      -3.8167      2.00000
      4      -1.7791      2.00000
      5      -0.1655      2.00000
      6       2.4287      2.00000
      7       3.9471      2.00000
      8       4.2655      2.00000
      9       5.1942      2.00000
     10       5.2933      2.00000
     11       8.2586      2.00000
     12       8.4515      2.00000
     13       8.9569      2.00000
     14      10.4568      2.00000
     15      13.8960      2.00000
     16      15.1262      2.00000
     17      16.8350      2.00000
     18      17.7830      0.00000
     19      18.7605      0.00000
     20      19.7186      0.00000
     21      20.6403      0.00000
     22      21.6945      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9205      2.00000
      2      -6.1312      2.00000
      3      -5.0519      2.00000
      4      -0.9724      2.00000
      5      -0.4707      2.00000
      6       1.7891      2.00000
      7       2.1509      2.00000
      8       5.4811      2.00000
      9       6.7210      2.00000
     10       6.8379      2.00000
     11       6.9996      2.00000
     12       7.1968      2.00000
     13       8.7726      2.00000
     14      10.1221      2.00000
     15      15.7801      2.00000
     16      16.7970      2.00000
     17      17.1584      1.95366
     18      18.8868      0.00000
     19      19.3657      0.00000
     20      21.6187      0.00000
     21      21.8238      0.00000
     22      22.4704      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.6335      2.00000
      2      -5.2246      2.00000
      3      -2.5977      2.00000
      4      -2.3511      2.00000
      5      -1.2787      2.00000
      6       1.6011      2.00000
      7       2.5102      2.00000
      8       2.7774      2.00000
      9       3.5360      2.00000
     10       3.7637      2.00000
     11       4.9070      2.00000
     12       5.5326      2.00000
     13       9.2405      2.00000
     14       9.9617      2.00000
     15      17.0457      1.99966
     16      19.3657      0.00000
     17      19.5721      0.00000
     18      21.0303      0.00000
     19      21.0488      0.00000
     20      22.6658      0.00000
     21      22.7908      0.00000
     22      23.4003      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -7.0037      2.00000
      2      -6.1720      2.00000
      3      -5.4537      2.00000
      4      -0.9338      2.00000
      5      -0.2148      2.00000
      6      -0.0680      2.00000
      7       1.7986      2.00000
      8       2.2056      2.00000
      9       3.1575      2.00000
     10       4.5347      2.00000
     11       7.1241      2.00000
     12       8.1201      2.00000
     13       8.2722      2.00000
     14      12.1009      2.00000
     15      15.4079      2.00000
     16      16.7480      2.00000
     17      18.5666      0.00000
     18      20.5784      0.00000
     19      21.2770      0.00000
     20      22.0033      0.00000
     21      23.4214      0.00000
     22      23.9583      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1038      2.00000
      2      -7.5810      2.00000
      3      -3.9297      2.00000
      4      -2.0801      2.00000
      5      -0.3751      2.00000
      6       0.0177      2.00000
      7       2.5585      2.00000
      8       4.5596      2.00000
      9       6.5442      2.00000
     10       8.2100      2.00000
     11       9.3276      2.00000
     12      10.0588      2.00000
     13      10.2594      2.00000
     14      11.0790      2.00000
     15      12.5995      2.00000
     16      13.1475      2.00000
     17      18.0875      0.00000
     18      18.0979      0.00000
     19      18.4815      0.00000
     20      21.1441      0.00000
     21      21.6472      0.00000
     22      23.8069      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1801      2.00000
      2      -7.3819      2.00000
      3      -3.4527      2.00000
      4      -3.1671      2.00000
      5      -0.5273      2.00000
      6       0.1469      2.00000
      7       3.1631      2.00000
      8       5.9059      2.00000
      9       6.5179      2.00000
     10       6.8182      2.00000
     11       9.2122      2.00000
     12      10.0069      2.00000
     13      10.3865      2.00000
     14      10.7099      2.00000
     15      13.0468      2.00000
     16      13.1147      2.00000
     17      17.6393      0.00000
     18      18.6800      0.00000
     19      19.0401      0.00000
     20      20.4117      0.00000
     21      21.6108      0.00000
     22      23.0795      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.7256      2.00000
      2      -6.1904      2.00000
      3      -5.7865      2.00000
      4      -1.3273      2.00000
      5      -0.9118      2.00000
      6       1.0857      2.00000
      7       2.3035      2.00000
      8       2.9659      2.00000
      9       3.0792      2.00000
     10       3.3948      2.00000
     11       7.1978      2.00000
     12       7.9079      2.00000
     13       8.5847      2.00000
     14      11.6996      2.00000
     15      15.1873      2.00000
     16      17.4671      0.01759
     17      19.2400      0.00000
     18      20.2250      0.00000
     19      21.0002      0.00000
     20      21.3461      0.00000
     21      22.3813      0.00000
     22      22.5789      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8251      2.00000
      2      -4.5667      2.00000
      3      -2.5340      2.00000
      4      -2.0294      2.00000
      5      -1.2089      2.00000
      6       0.5653      2.00000
      7       0.9403      2.00000
      8       2.2807      2.00000
      9       3.1782      2.00000
     10       5.3998      2.00000
     11       5.7213      2.00000
     12       5.7437      2.00000
     13       9.2456      2.00000
     14      10.4539      2.00000
     15      17.8461      0.00000
     16      19.5608      0.00000
     17      19.6788      0.00000
     18      20.4296      0.00000
     19      21.3090      0.00000
     20      21.7814      0.00000
     21      22.7273      0.00000
     22      22.8672      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0509      2.00000
      2      -5.9924      2.00000
      3      -4.1823      2.00000
      4      -1.8779      2.00000
      5      -1.2962      2.00000
      6       2.2126      2.00000
      7       2.6129      2.00000
      8       5.0383      2.00000
      9       5.6613      2.00000
     10       6.4907      2.00000
     11       7.2516      2.00000
     12       8.6197      2.00000
     13       8.9485      2.00000
     14      10.5666      2.00000
     15      16.9716      2.00000
     16      17.2495      1.51854
     17      17.5901      0.00004
     18      18.0106      0.00000
     19      19.8276      0.00000
     20      19.9678      0.00000
     21      20.9234      0.00000
     22      22.4651      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8368      2.00000
      2      -5.2893      2.00000
      3      -3.5523      2.00000
      4      -1.8114      2.00000
      5      -0.7813      2.00000
      6       1.9771      2.00000
      7       3.7807      2.00000
      8       5.1310      2.00000
      9       5.1440      2.00000
     10       6.2709      2.00000
     11       7.4095      2.00000
     12       8.8042      2.00000
     13       9.2325      2.00000
     14      10.2261      2.00000
     15      14.3969      2.00000
     16      15.1409      2.00000
     17      16.8749      2.00000
     18      17.3844      0.22881
     19      18.3086      0.00000
     20      18.5559      0.00000
     21      20.7244      0.00000
     22      22.0187      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.4008      2.00000
      2      -5.5409      2.00000
      3      -3.6640      2.00000
      4      -3.2926      2.00000
      5       0.2856      2.00000
      6       1.0107      2.00000
      7       1.3711      2.00000
      8       3.5601      2.00000
      9       4.0214      2.00000
     10       5.9645      2.00000
     11       8.0381      2.00000
     12       8.2852      2.00000
     13       8.4139      2.00000
     14       8.4182      2.00000
     15      13.7145      2.00000
     16      15.1030      2.00000
     17      17.0634      1.99915
     18      17.4752      0.01287
     19      21.3495      0.00000
     20      21.6463      0.00000
     21      23.2244      0.00000
     22      23.4621      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.3275      2.00000
      2      -3.9378      2.00000
      3      -3.7874      2.00000
      4      -1.7948      2.00000
      5      -0.5580      2.00000
      6       1.3201      2.00000
      7       2.1402      2.00000
      8       2.8361      2.00000
      9       3.2298      2.00000
     10       5.3775      2.00000
     11       6.1592      2.00000
     12       6.1985      2.00000
     13       7.8156      2.00000
     14      10.1412      2.00000
     15      14.3778      2.00000
     16      15.0609      2.00000
     17      19.6500      0.00000
     18      20.0004      0.00000
     19      21.7220      0.00000
     20      22.6105      0.00000
     21      22.6879      0.00000
     22      24.0385      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1433      2.00000
      2      -5.3935      2.00000
      3      -2.4073      2.00000
      4      -1.5651      2.00000
      5       1.0390      2.00000
      6       1.8469      2.00000
      7       2.4589      2.00000
      8       3.4758      2.00000
      9       4.9001      2.00000
     10       6.4560      2.00000
     11       6.7421      2.00000
     12       7.2135      2.00000
     13       9.5338      2.00000
     14       9.7749      2.00000
     15      14.2146      2.00000
     16      16.3616      2.00000
     17      18.2072      0.00000
     18      18.4538      0.00000
     19      18.7250      0.00000
     20      19.2944      0.00000
     21      21.4655      0.00000
     22      21.6006      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0847      2.00000
      2      -8.4760      2.00000
      3      -1.1241      2.00000
      4       0.9406      2.00000
      5       1.7069      2.00000
      6       1.8660      2.00000
      7       2.1480      2.00000
      8       4.4496      2.00000
      9       4.4926      2.00000
     10       5.0852      2.00000
     11       5.8296      2.00000
     12       6.9556      2.00000
     13       8.3564      2.00000
     14       8.4538      2.00000
     15      14.8822      2.00000
     16      19.1291      0.00000
     17      19.2578      0.00000
     18      19.7580      0.00000
     19      19.9114      0.00000
     20      19.9751      0.00000
     21      20.9172      0.00000
     22      20.9323      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1786      2.00000
      2      -6.8845      2.00000
      3      -3.3569      2.00000
      4      -1.3276      2.00000
      5      -0.4407      2.00000
      6       2.3075      2.00000
      7       2.7096      2.00000
      8       3.0568      2.00000
      9       3.1411      2.00000
     10       4.8591      2.00000
     11       4.9663      2.00000
     12       6.5549      2.00000
     13       8.3953      2.00000
     14      12.1690      2.00000
     15      15.4036      2.00000
     16      16.1214      2.00000
     17      16.2121      2.00000
     18      17.9978      0.00000
     19      21.5598      0.00000
     20      22.2243      0.00000
     21      23.6238      0.00000
     22      23.7645      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5797      2.00000
      2      -5.5726      2.00000
      3      -4.3669      2.00000
      4      -4.2787      2.00000
      5      -1.1950      2.00000
      6       0.3852      2.00000
      7       2.9189      2.00000
      8       4.3176      2.00000
      9       6.2359      2.00000
     10       6.3798      2.00000
     11       7.1846      2.00000
     12       8.5355      2.00000
     13       9.0542      2.00000
     14      10.4745      2.00000
     15      11.2768      2.00000
     16      12.3955      2.00000
     17      18.0393      0.00000
     18      19.3368      0.00000
     19      21.4753      0.00000
     20      22.7396      0.00000
     21      22.8484      0.00000
     22      23.2197      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8839      2.00000
      2      -8.0555      2.00000
      3      -3.2771      2.00000
      4      -0.9142      2.00000
      5       2.2557      2.00000
      6       2.3284      2.00000
      7       3.1402      2.00000
      8       4.7221      2.00000
      9       4.8356      2.00000
     10       5.8588      2.00000
     11       6.3621      2.00000
     12       8.0317      2.00000
     13       8.3250      2.00000
     14      10.3350      2.00000
     15      15.2118      2.00000
     16      15.7454      2.00000
     17      16.9702      2.00000
     18      17.7108      0.00000
     19      19.0563      0.00000
     20      19.3358      0.00000
     21      22.2444      0.00000
     22      22.6886      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8655      2.00000
      2      -7.5619      2.00000
      3      -5.3737      2.00000
      4      -3.0890      2.00000
      5       1.1651      2.00000
      6       3.9215      2.00000
      7       4.6716      2.00000
      8       5.0521      2.00000
      9       5.7904      2.00000
     10       6.6570      2.00000
     11       6.8471      2.00000
     12       7.7507      2.00000
     13       7.7669      2.00000
     14       8.8882      2.00000
     15      15.0353      2.00000
     16      16.4371      2.00000
     17      17.4491      0.03412
     18      18.3476      0.00000
     19      19.0698      0.00000
     20      22.8073      0.00000
     21      23.0610      0.00000
     22      23.0973      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.5538      2.00000
      2      -6.7118      2.00000
      3      -2.6374      2.00000
      4      -1.8439      2.00000
      5      -0.8577      2.00000
      6      -0.2725      2.00000
      7       0.7254      2.00000
      8       1.4894      2.00000
      9       5.2900      2.00000
     10       5.4342      2.00000
     11       6.3203      2.00000
     12       6.8091      2.00000
     13      10.7678      2.00000
     14      10.9892      2.00000
     15      15.7948      2.00000
     16      16.6904      2.00000
     17      18.9459      0.00000
     18      19.9992      0.00000
     19      20.6579      0.00000
     20      21.4232      0.00000
     21      21.6740      0.00000
     22      22.0132      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.5311      2.00000
      2      -5.2585      2.00000
      3      -4.7876      2.00000
      4      -3.5347      2.00000
      5      -2.4482      2.00000
      6      -2.2545      2.00000
      7       3.8005      2.00000
      8       4.6760      2.00000
      9       5.2817      2.00000
     10       5.6825      2.00000
     11       7.1846      2.00000
     12       7.2076      2.00000
     13       9.5930      2.00000
     14      11.9632      2.00000
     15      16.0821      2.00000
     16      16.2056      2.00000
     17      16.5249      2.00000
     18      18.5012      0.00000
     19      19.7486      0.00000
     20      20.9404      0.00000
     21      21.3775      0.00000
     22      21.7995      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1037      2.00000
      2      -6.8869      2.00000
      3      -6.5641      2.00000
      4      -4.3835      2.00000
      5       1.2699      2.00000
      6       2.4509      2.00000
      7       3.8744      2.00000
      8       4.9570      2.00000
      9       7.1244      2.00000
     10       7.4288      2.00000
     11       8.4260      2.00000
     12       8.6916      2.00000
     13      10.7634      2.00000
     14      11.8245      2.00000
     15      11.8284      2.00000
     16      12.4636      2.00000
     17      17.5890      0.00004
     18      18.0552      0.00000
     19      18.9425      0.00000
     20      19.9735      0.00000
     21      21.9841      0.00000
     22      23.0493      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3289      2.00000
      2      -6.2935      2.00000
      3      -6.2020      2.00000
      4      -5.3495      2.00000
      5       0.9738      2.00000
      6       3.3767      2.00000
      7       3.3789      2.00000
      8       6.2347      2.00000
      9       7.1735      2.00000
     10       7.2671      2.00000
     11       7.2927      2.00000
     12       9.1664      2.00000
     13      10.6251      2.00000
     14      10.8536      2.00000
     15      11.9466      2.00000
     16      13.1050      2.00000
     17      17.6825      0.00000
     18      18.2489      0.00000
     19      19.0880      0.00000
     20      19.2040      0.00000
     21      21.8875      0.00000
     22      22.4726      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.8654      2.00000
      2      -5.6770      2.00000
      3      -5.3063      2.00000
      4      -3.4791      2.00000
      5      -2.9361      2.00000
      6      -1.5629      2.00000
      7       3.8361      2.00000
      8       5.3156      2.00000
      9       5.3390      2.00000
     10       5.3979      2.00000
     11       6.5879      2.00000
     12       8.1198      2.00000
     13       9.0583      2.00000
     14      11.2893      2.00000
     15      15.2414      2.00000
     16      18.0452      0.00000
     17      18.0521      0.00000
     18      18.1765      0.00000
     19      18.3132      0.00000
     20      20.3521      0.00000
     21      20.7171      0.00000
     22      21.8370      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1380      2.00000
      2      -5.7195      2.00000
      3      -2.2432      2.00000
      4      -1.6928      2.00000
      5      -1.3195      2.00000
      6      -0.7074      2.00000
      7       0.3255      2.00000
      8       1.3218      2.00000
      9       3.7248      2.00000
     10       6.1939      2.00000
     11       7.1250      2.00000
     12       7.4249      2.00000
     13      11.0792      2.00000
     14      11.3697      2.00000
     15      16.3077      2.00000
     16      17.8252      0.00000
     17      18.4804      0.00000
     18      19.2819      0.00000
     19      20.0117      0.00000
     20      20.8048      0.00000
     21      21.1838      0.00000
     22      21.9245      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2558      2.00000
      2      -6.9152      2.00000
      3      -4.9649      2.00000
      4      -3.7402      2.00000
      5       1.2038      2.00000
      6       2.8897      2.00000
      7       4.0444      2.00000
      8       5.4482      2.00000
      9       6.1853      2.00000
     10       6.4261      2.00000
     11       7.4220      2.00000
     12       7.9224      2.00000
     13       8.1065      2.00000
     14       9.2224      2.00000
     15      16.1308      2.00000
     16      16.8221      2.00000
     17      17.3347      0.61614
     18      17.4798      0.01067
     19      20.5614      0.00000
     20      20.9520      0.00000
     21      21.9655      0.00000
     22      22.9608      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9079      2.00000
      2      -8.0222      2.00000
      3      -2.5006      2.00000
      4      -2.0749      2.00000
      5       1.9550      2.00000
      6       2.1861      2.00000
      7       3.9567      2.00000
      8       4.1768      2.00000
      9       5.6039      2.00000
     10       5.9960      2.00000
     11       6.2753      2.00000
     12       8.1595      2.00000
     13       8.4943      2.00000
     14      10.0417      2.00000
     15      15.8155      2.00000
     16      16.3980      2.00000
     17      16.8046      2.00000
     18      17.7554      0.00000
     19      18.2497      0.00000
     20      19.4353      0.00000
     21      20.3832      0.00000
     22      20.8199      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4350      2.00000
      2      -5.8301      2.00000
      3      -5.0107      2.00000
      4      -3.2448      2.00000
      5      -0.8230      2.00000
      6      -0.6284      2.00000
      7       2.6207      2.00000
      8       5.6280      2.00000
      9       5.9908      2.00000
     10       6.2213      2.00000
     11       7.7063      2.00000
     12       8.2819      2.00000
     13       9.1394      2.00000
     14       9.5654      2.00000
     15      11.1063      2.00000
     16      13.3736      2.00000
     17      19.1770      0.00000
     18      19.3454      0.00000
     19      19.5268      0.00000
     20      21.1883      0.00000
     21      21.2595      0.00000
     22      22.2446      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.5340      2.00000
      2      -6.2731      2.00000
      3      -2.9873      2.00000
      4      -1.9963      2.00000
      5       0.0247      2.00000
      6       1.0293      2.00000
      7       2.1338      2.00000
      8       3.4540      2.00000
      9       4.1375      2.00000
     10       4.2324      2.00000
     11       4.4643      2.00000
     12       8.0528      2.00000
     13       9.5945      2.00000
     14      10.1784      2.00000
     15      14.9918      2.00000
     16      17.2416      1.58525
     17      17.8845      0.00000
     18      19.3656      0.00000
     19      20.4937      0.00000
     20      20.6390      0.00000
     21      21.2179      0.00000
     22      23.9999      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2679      2.00000
      2      -8.1690      2.00000
      3      -0.5935      2.00000
      4       0.2498      2.00000
      5       1.2862      2.00000
      6       1.4226      2.00000
      7       2.5939      2.00000
      8       4.2578      2.00000
      9       4.8043      2.00000
     10       5.0436      2.00000
     11       5.2801      2.00000
     12       7.6177      2.00000
     13       7.8062      2.00000
     14       9.6101      2.00000
     15      17.0858      1.99746
     16      17.4567      0.02597
     17      18.1267      0.00000
     18      18.6785      0.00000
     19      19.3843      0.00000
     20      20.3747      0.00000
     21      21.1748      0.00000
     22      21.8526      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
  9.237  12.261   0.002   0.000   0.001  -0.007  -0.001  -0.002
 12.261  16.273   0.003   0.000   0.001  -0.010  -0.001  -0.002
  0.002   0.003  -3.477  -0.002   0.001   6.803   0.003  -0.001
  0.000   0.000  -0.002  -3.473  -0.002   0.003   6.794   0.005
  0.001   0.001   0.001  -0.002  -3.474  -0.001   0.005   6.796
 -0.007  -0.010   6.803   0.003  -0.001 -15.391  -0.006   0.002
 -0.001  -0.001   0.003   6.794   0.005  -0.006 -15.376  -0.009
 -0.002  -0.002  -0.001   0.005   6.796   0.002  -0.009 -15.378
 total augmentation occupancy for first ion, spin component:           1
  8.879  -4.286   0.139  -0.054   0.032   0.035   0.005   0.004
 -4.286   2.275  -0.104   0.031  -0.029  -0.023  -0.007  -0.002
  0.139  -0.104   1.716   0.042  -0.010   0.160   0.017  -0.002
 -0.054   0.031   0.042   1.562  -0.014   0.018   0.118   0.007
  0.032  -0.029  -0.010  -0.014   1.732  -0.002   0.007   0.158
  0.035  -0.023   0.160   0.018  -0.002   0.019   0.002  -0.001
  0.005  -0.007   0.017   0.118   0.007   0.002   0.015   0.001
  0.004  -0.002  -0.002   0.007   0.158  -0.001   0.001   0.017


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


    CHARGE:  cpu time    0.1046: real time    0.1046
    FORLOC:  cpu time    0.0042: real time    0.0042
    FORNL :  cpu time    0.2438: real time    0.2438
    STRESS:  cpu time    0.4760: real time    0.4760
    FORCOR:  cpu time    0.0501: real time    0.0501
    FORHAR:  cpu time    0.0151: real time    0.0151
    MIXING:  cpu time    0.0010: real time    0.0010
    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   149.53378   149.53378   149.53378
  Ewald    -555.15444  -459.96198  -525.70994   -37.06165    13.43062    55.89238
  Hartree     6.78611    31.25535    34.70341   -10.32188    -4.68878    11.22765
  E(xc)    -127.02119  -126.74794  -126.78440    -0.07684     0.01607     0.32098
  Local      36.48162   -67.16925   -17.10847    42.67749    -5.61746   -57.83580
  n-local   -26.26809   -26.13285   -35.32959     0.59821     3.80756     0.99407
  augment    -3.19174    -3.29360    -3.14445     0.02701    -0.04579    -0.06277
  Kinetic   527.38118   529.23897   607.19181    -0.70941   -36.27269   -12.33156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.54723    26.72248    83.35214    -4.86706   -29.37047    -1.79506
  in kB     389.49772  1217.74530  3798.36301  -221.79238 -1338.41459   -81.80089
  external pressure =     1801.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.460E+01 0.158E+02 0.375E+01   -.507E+01 -.182E+02 -.419E+01   0.861E+00 0.209E+01 0.215E+00   -.782E-04 0.306E-03 0.421E-04
   -.460E+01 -.158E+02 -.375E+01   0.507E+01 0.182E+02 0.419E+01   -.861E+00 -.209E+01 -.215E+00   0.782E-04 -.306E-03 -.421E-04
   0.460E+01 0.158E+02 0.375E+01   -.507E+01 -.182E+02 -.419E+01   0.861E+00 0.209E+01 0.215E+00   -.782E-04 0.306E-03 0.421E-04
   -.460E+01 -.158E+02 -.375E+01   0.507E+01 0.182E+02 0.419E+01   -.861E+00 -.209E+01 -.215E+00   0.782E-04 -.306E-03 -.421E-04
   0.460E+01 0.158E+02 0.375E+01   -.507E+01 -.182E+02 -.419E+01   0.861E+00 0.209E+01 0.215E+00   -.782E-04 0.306E-03 0.421E-04
   -.460E+01 -.158E+02 -.375E+01   0.507E+01 0.182E+02 0.419E+01   -.861E+00 -.209E+01 -.215E+00   0.782E-04 -.306E-03 -.421E-04
   0.460E+01 0.158E+02 0.375E+01   -.507E+01 -.182E+02 -.419E+01   0.861E+00 0.209E+01 0.215E+00   -.782E-04 0.306E-03 0.421E-04
   -.460E+01 -.158E+02 -.375E+01   0.507E+01 0.182E+02 0.419E+01   -.861E+00 -.209E+01 -.215E+00   0.782E-04 -.306E-03 -.421E-04
 -----------------------------------------------------------------------------------------------
   0.231E-11 -.978E-12 0.129E-12   -.533E-14 -.711E-14 0.355E-14   0.777E-15 0.000E+00 -.111E-15   -.311E-14 -.215E-14 0.220E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.81457     -2.02890     -1.39694         0.397334     -0.354729     -0.219738
      2.17628     -2.49926     -1.70101        -0.397334      0.354729      0.219738
      2.09583     -0.63638      0.52377         0.397334     -0.354729     -0.219738
      3.45753     -1.10674      0.21971        -0.397334      0.354729      0.219738
      1.64827      0.25611     -1.00798         0.397334     -0.354729     -0.219738
      3.00997     -0.21425     -1.31205        -0.397334      0.354729      0.219738
      3.27989     -1.63365     -1.25032         0.397334     -0.354729     -0.219738
      4.64159     -2.10401     -1.55439        -0.397334      0.354729      0.219738
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.08963462 eV

  energy  without entropy=      -50.08372522  energy(sigma->0) =      -50.08667992
 
 d Force = 0.1130986E-01[ 0.209E-02, 0.205E-01]  d Energy = 0.1137315E-01-0.633E-04
 d Force = 0.1869410E+00[ 0.157E+00, 0.217E+00]  d Ewald  = 0.1863473E+00 0.594E-03


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


    POTLOK:  cpu time    0.0539: real time    0.0539


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




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


    WAVPRE:  cpu time    0.0101: real time    0.0101
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0425: real time    0.0425
     LOOP+:  cpu time    7.1585: real time    7.1661


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


    POTLOK:  cpu time    0.0462: real time    0.0462
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.1142: real time    1.1158
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.0992: real time    0.0992
    MIXING:  cpu time    0.0013: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.2691: real time    1.2708

 eigenvalue-minimisations  :  1582
 total energy-change (2. order) :-0.3802814E-01  (-0.1216100E+01)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7862468 magnetization 

 Broyden mixing:
  rms(total) = 0.83950E-01    rms(broyden)= 0.83905E-01
  rms(prec ) = 0.17060E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.01422391
  -Hartree energ DENC   =       -71.99186680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.57010106
  PAW double counting   =      3715.47447056    -3721.12034040
  entropy T*S    EENTRO =        -0.00377390
  eigenvalues    EBANDS =       124.22189118
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.12766291 eV

  energy without entropy =      -50.12388901  energy(sigma->0) =      -50.12577596


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0538
    SETDIJ:  cpu time    0.0065: real time    0.0065
     EDDAV:  cpu time    1.3274: real time    1.3288
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0931: real time    0.0932
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.4842: real time    1.4858

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.4455290E-02  (-0.2076765E-01)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7867570 magnetization 

 Broyden mixing:
  rms(total) = 0.47863E-01    rms(broyden)= 0.47860E-01
  rms(prec ) = 0.97566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3282
  1.3282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.01422391
  -Hartree energ DENC   =       -71.79378079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55681366
  PAW double counting   =      3731.55011789    -3737.18886278
  entropy T*S    EENTRO =        -0.00365945
  eigenvalues    EBANDS =       124.02539787
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.13211820 eV

  energy without entropy =      -50.12845875  energy(sigma->0) =      -50.13028848


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0481
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    1.1068: real time    1.1079
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0927: real time    0.0929
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.2589

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) : 0.6345162E-02  (-0.1380229E-02)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7866146 magnetization 

 Broyden mixing:
  rms(total) = 0.81715E-02    rms(broyden)= 0.81700E-02
  rms(prec ) = 0.11326E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5394
  1.0585  2.0203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.01422391
  -Hartree energ DENC   =       -71.72493365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55511729
  PAW double counting   =      3709.37791511    -3715.01540763
  entropy T*S    EENTRO =        -0.00380811
  eigenvalues    EBANDS =       123.96348854
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.12577304 eV

  energy without entropy =      -50.12196493  energy(sigma->0) =      -50.12386899


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0536
    SETDIJ:  cpu time    0.0062: real time    0.0062
     EDDAV:  cpu time    1.2205: real time    1.2207
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.1039: real time    0.1039
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    1.3881: real time    1.3884

 eigenvalue-minimisations  :  1678
 total energy-change (2. order) :-0.1667937E-03  (-0.1760080E-03)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7865697 magnetization 

 Broyden mixing:
  rms(total) = 0.56650E-02    rms(broyden)= 0.56649E-02
  rms(prec ) = 0.70459E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4301
  1.9661  0.9276  1.3966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.01422391
  -Hartree energ DENC   =       -71.73708394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55639471
  PAW double counting   =      3704.52387854    -3710.16164062
  entropy T*S    EENTRO =        -0.00381493
  eigenvalues    EBANDS =       123.97447101
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.12593983 eV

  energy without entropy =      -50.12212491  energy(sigma->0) =      -50.12403237


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0530
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    1.2344: real time    1.2355
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0982: real time    0.0983
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.3955: real time    1.3967

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1386588E-05  (-0.2035393E-05)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7865570 magnetization 

 Broyden mixing:
  rms(total) = 0.18793E-02    rms(broyden)= 0.18793E-02
  rms(prec ) = 0.24424E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6168
  2.5378  1.8594  0.9794  1.0908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.01422391
  -Hartree energ DENC   =       -71.74973864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55738602
  PAW double counting   =      3699.56296923    -3705.20104007
  entropy T*S    EENTRO =        -0.00380674
  eigenvalues    EBANDS =       123.98643359
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.12594122 eV

  energy without entropy =      -50.12213448  energy(sigma->0) =      -50.12403785


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0498
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    1.1256: real time    1.1260
       DOS:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1841: real time    1.1845

 eigenvalue-minimisations  :  1588
 total energy-change (2. order) :-0.6284415E-06  (-0.3104432E-06)
 number of electron      32.0000004 magnetization 
 augmentation part        0.7865570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.01422391
  -Hartree energ DENC   =       -71.75182973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55761236
  PAW double counting   =      3697.17172754    -3702.80981542
  entropy T*S    EENTRO =        -0.00380964
  eigenvalues    EBANDS =       123.98831765
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.12594185 eV

  energy without entropy =      -50.12213221  energy(sigma->0) =      -50.12403703


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9764       2 -41.9764       3 -41.9764       4 -41.9764       5 -41.9764
       6 -41.9764       7 -41.9764       8 -41.9764
 
 
 
 E-fermi :  17.2827     XC(G=0): -14.8012     alpha+bet :-22.8049

 Fermi energy:        17.2826515942

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0612      2.00000
      2      -5.7731      2.00000
      3      -1.8008      2.00000
      4      -1.7049      2.00000
      5       1.4333      2.00000
      6       1.9070      2.00000
      7       3.0584      2.00000
      8       3.3392      2.00000
      9       4.1119      2.00000
     10       6.9507      2.00000
     11       7.3719      2.00000
     12       7.9424      2.00000
     13       8.0876      2.00000
     14       8.5674      2.00000
     15      13.2788      2.00000
     16      17.3800      0.16839
     17      18.0315      0.00000
     18      18.3759      0.00000
     19      19.0080      0.00000
     20      20.0329      0.00000
     21      20.4543      0.00000
     22      21.1138      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1832      2.00000
      2      -4.5091      2.00000
      3      -3.9948      2.00000
      4      -1.2157      2.00000
      5       0.2498      2.00000
      6       1.3198      2.00000
      7       2.1966      2.00000
      8       2.4243      2.00000
      9       4.7239      2.00000
     10       4.7387      2.00000
     11       5.7352      2.00000
     12       5.9827      2.00000
     13       6.2479      2.00000
     14      11.3881      2.00000
     15      14.3892      2.00000
     16      14.6368      2.00000
     17      19.0351      0.00000
     18      19.1212      0.00000
     19      21.7663      0.00000
     20      23.4571      0.00000
     21      23.5405      0.00000
     22      24.1458      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.4149      2.00000
      2      -5.2795      2.00000
      3      -3.9973      2.00000
      4      -2.8019      2.00000
      5      -0.1321      2.00000
      6       0.3504      2.00000
      7       2.5672      2.00000
      8       4.1704      2.00000
      9       4.4480      2.00000
     10       4.4892      2.00000
     11       6.3454      2.00000
     12       8.3769      2.00000
     13       8.8642      2.00000
     14       9.3215      2.00000
     15      13.6430      2.00000
     16      15.6732      2.00000
     17      16.6710      2.00000
     18      17.9360      0.00000
     19      21.3560      0.00000
     20      21.9093      0.00000
     21      23.1931      0.00000
     22      24.2674      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8051      2.00000
      2      -5.2711      2.00000
      3      -3.7748      2.00000
      4      -1.7114      2.00000
      5       0.0746      2.00000
      6       2.2029      2.00000
      7       3.9971      2.00000
      8       4.3031      2.00000
      9       5.0958      2.00000
     10       5.1504      2.00000
     11       8.4139      2.00000
     12       8.5348      2.00000
     13       9.0888      2.00000
     14      10.0722      2.00000
     15      13.7740      2.00000
     16      15.2975      2.00000
     17      16.6914      2.00000
     18      17.9092      0.00000
     19      19.4074      0.00000
     20      19.4406      0.00000
     21      19.7946      0.00000
     22      21.2972      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8991      2.00000
      2      -6.0942      2.00000
      3      -4.9909      2.00000
      4      -0.8564      2.00000
      5      -0.4045      2.00000
      6       1.9246      2.00000
      7       1.9515      2.00000
      8       5.5629      2.00000
      9       6.4317      2.00000
     10       6.8965      2.00000
     11       6.9347      2.00000
     12       7.1673      2.00000
     13       8.8622      2.00000
     14      10.1120      2.00000
     15      15.6287      2.00000
     16      17.0941      1.99234
     17      17.4293      0.03813
     18      18.8667      0.00000
     19      19.2610      0.00000
     20      21.3278      0.00000
     21      21.6399      0.00000
     22      22.1718      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.6068      2.00000
      2      -5.1347      2.00000
      3      -2.5424      2.00000
      4      -2.3982      2.00000
      5      -1.1952      2.00000
      6       1.5033      2.00000
      7       2.2735      2.00000
      8       2.7784      2.00000
      9       3.8105      2.00000
     10       3.9134      2.00000
     11       5.1508      2.00000
     12       5.3510      2.00000
     13       9.1127      2.00000
     14       9.6020      2.00000
     15      17.0074      1.99990
     16      19.7711      0.00000
     17      19.8524      0.00000
     18      21.0096      0.00000
     19      21.4318      0.00000
     20      22.3537      0.00000
     21      22.3903      0.00000
     22      23.3866      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.9674      2.00000
      2      -6.1314      2.00000
      3      -5.3756      2.00000
      4      -0.8349      2.00000
      5      -0.4330      2.00000
      6      -0.0947      2.00000
      7       1.9077      2.00000
      8       2.3512      2.00000
      9       3.1473      2.00000
     10       4.4504      2.00000
     11       7.1336      2.00000
     12       8.0193      2.00000
     13       8.2899      2.00000
     14      12.0206      2.00000
     15      15.6050      2.00000
     16      16.4558      2.00000
     17      18.8936      0.00000
     18      20.3452      0.00000
     19      21.3404      0.00000
     20      21.7228      0.00000
     21      24.0199      0.00000
     22      24.0354      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0767      2.00000
      2      -7.5519      2.00000
      3      -3.8681      2.00000
      4      -1.8458      2.00000
      5      -0.5607      2.00000
      6       0.1124      2.00000
      7       2.5011      2.00000
      8       4.5548      2.00000
      9       6.3179      2.00000
     10       8.0275      2.00000
     11       9.4665      2.00000
     12       9.9447      2.00000
     13      10.1875      2.00000
     14      11.4080      2.00000
     15      12.7803      2.00000
     16      13.5644      2.00000
     17      17.8493      0.00000
     18      17.8725      0.00000
     19      18.1320      0.00000
     20      21.2875      0.00000
     21      21.3285      0.00000
     22      23.5996      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1511      2.00000
      2      -7.3553      2.00000
      3      -3.4059      2.00000
      4      -3.0713      2.00000
      5      -0.4178      2.00000
      6       0.2002      2.00000
      7       2.9799      2.00000
      8       5.6495      2.00000
      9       6.2974      2.00000
     10       6.9885      2.00000
     11       9.3883      2.00000
     12      10.1071      2.00000
     13      10.2908      2.00000
     14      10.5890      2.00000
     15      13.3182      2.00000
     16      13.5372      2.00000
     17      17.4709      0.00778
     18      18.5213      0.00000
     19      18.5964      0.00000
     20      20.3829      0.00000
     21      21.9420      0.00000
     22      22.9603      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6871      2.00000
      2      -6.1479      2.00000
      3      -5.7224      2.00000
      4      -1.3677      2.00000
      5      -0.8427      2.00000
      6       0.8966      2.00000
      7       2.4852      2.00000
      8       3.0804      2.00000
      9       3.1150      2.00000
     10       3.3055      2.00000
     11       7.4145      2.00000
     12       7.6047      2.00000
     13       8.4882      2.00000
     14      11.5480      2.00000
     15      15.3617      2.00000
     16      17.3750      0.19143
     17      19.6989      0.00000
     18      20.0016      0.00000
     19      21.2631      0.00000
     20      21.5526      0.00000
     21      22.1711      0.00000
     22      22.5659      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7977      2.00000
      2      -4.3969      2.00000
      3      -2.4783      2.00000
      4      -2.2808      2.00000
      5      -1.1295      2.00000
      6       0.6154      2.00000
      7       0.9229      2.00000
      8       2.3952      2.00000
      9       3.2586      2.00000
     10       5.4445      2.00000
     11       5.6189      2.00000
     12       5.8448      2.00000
     13       9.0474      2.00000
     14      10.1482      2.00000
     15      17.9081      0.00000
     16      19.3554      0.00000
     17      19.8594      0.00000
     18      20.9002      0.00000
     19      20.9089      0.00000
     20      22.4169      0.00000
     21      22.6182      0.00000
     22      22.9016      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0274      2.00000
      2      -5.9584      2.00000
      3      -4.0958      2.00000
      4      -1.8649      2.00000
      5      -1.2120      2.00000
      6       2.0781      2.00000
      7       2.7709      2.00000
      8       5.0613      2.00000
      9       5.7354      2.00000
     10       6.5155      2.00000
     11       6.9971      2.00000
     12       8.6963      2.00000
     13       8.7171      2.00000
     14      10.6749      2.00000
     15      17.1792      1.85656
     16      17.1989      1.76386
     17      17.4274      0.04062
     18      17.6498      0.00000
     19      19.9838      0.00000
     20      20.3785      0.00000
     21      20.7059      0.00000
     22      22.2592      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8129      2.00000
      2      -5.2445      2.00000
      3      -3.5113      2.00000
      4      -1.7239      2.00000
      5      -0.6321      2.00000
      6       1.9667      2.00000
      7       3.8018      2.00000
      8       4.9341      2.00000
      9       5.0095      2.00000
     10       6.1959      2.00000
     11       7.5505      2.00000
     12       9.0718      2.00000
     13       9.4363      2.00000
     14       9.7213      2.00000
     15      14.0837      2.00000
     16      15.2823      2.00000
     17      16.7621      2.00000
     18      17.6245      0.00000
     19      18.3760      0.00000
     20      18.7094      0.00000
     21      20.2354      0.00000
     22      22.0120      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3671      2.00000
      2      -5.4859      2.00000
      3      -3.5743      2.00000
      4      -3.2298      2.00000
      5       0.4222      2.00000
      6       0.8174      2.00000
      7       1.3445      2.00000
      8       3.6493      2.00000
      9       3.7734      2.00000
     10       5.8763      2.00000
     11       7.6587      2.00000
     12       8.5040      2.00000
     13       8.5142      2.00000
     14       8.5708      2.00000
     15      13.8295      2.00000
     16      15.5666      2.00000
     17      16.7176      2.00000
     18      17.6439      0.00000
     19      21.4176      0.00000
     20      21.4527      0.00000
     21      23.2192      0.00000
     22      23.3153      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2998      2.00000
      2      -3.8732      2.00000
      3      -3.6011      2.00000
      4      -1.9632      2.00000
      5      -0.4370      2.00000
      6       1.2693      2.00000
      7       2.2056      2.00000
      8       2.7605      2.00000
      9       3.2198      2.00000
     10       5.4559      2.00000
     11       6.0508      2.00000
     12       6.1608      2.00000
     13       7.6538      2.00000
     14      10.1438      2.00000
     15      14.5178      2.00000
     16      15.1176      2.00000
     17      19.9401      0.00000
     18      20.7628      0.00000
     19      21.3388      0.00000
     20      22.0951      0.00000
     21      22.2106      0.00000
     22      23.9495      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1213      2.00000
      2      -5.3376      2.00000
      3      -2.3558      2.00000
      4      -1.5222      2.00000
      5       1.1048      2.00000
      6       2.0470      2.00000
      7       2.6169      2.00000
      8       3.3107      2.00000
      9       4.7718      2.00000
     10       6.5331      2.00000
     11       6.7283      2.00000
     12       7.0596      2.00000
     13       9.4505      2.00000
     14       9.6410      2.00000
     15      14.1718      2.00000
     16      16.0702      2.00000
     17      18.0813      0.00000
     18      18.4865      0.00000
     19      18.9562      0.00000
     20      19.0115      0.00000
     21      21.4433      0.00000
     22      21.5042      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0603      2.00000
      2      -8.4419      2.00000
      3      -1.0613      2.00000
      4       1.0878      2.00000
      5       1.9038      2.00000
      6       1.9108      2.00000
      7       2.2929      2.00000
      8       4.1801      2.00000
      9       4.4373      2.00000
     10       5.0839      2.00000
     11       5.6645      2.00000
     12       6.8629      2.00000
     13       8.3151      2.00000
     14       8.5076      2.00000
     15      14.6213      2.00000
     16      19.2588      0.00000
     17      19.3089      0.00000
     18      19.6793      0.00000
     19      19.7633      0.00000
     20      19.8519      0.00000
     21      20.5212      0.00000
     22      20.6501      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1440      2.00000
      2      -6.8408      2.00000
      3      -3.2897      2.00000
      4      -1.1704      2.00000
      5      -0.4113      2.00000
      6       2.1664      2.00000
      7       2.5131      2.00000
      8       3.1022      2.00000
      9       3.1545      2.00000
     10       4.8065      2.00000
     11       4.8598      2.00000
     12       6.6090      2.00000
     13       8.4550      2.00000
     14      12.3686      2.00000
     15      15.5751      2.00000
     16      15.6479      2.00000
     17      16.5126      2.00000
     18      18.1182      0.00000
     19      21.4654      0.00000
     20      22.2828      0.00000
     21      23.6798      0.00000
     22      24.1132      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5438      2.00000
      2      -5.5147      2.00000
      3      -4.2681      2.00000
      4      -4.2000      2.00000
      5      -1.2292      2.00000
      6       0.1961      2.00000
      7       2.8736      2.00000
      8       4.3738      2.00000
      9       6.1762      2.00000
     10       6.4682      2.00000
     11       7.0182      2.00000
     12       8.3711      2.00000
     13       9.1698      2.00000
     14      10.6873      2.00000
     15      11.3542      2.00000
     16      12.5408      2.00000
     17      18.2480      0.00000
     18      19.1916      0.00000
     19      21.2599      0.00000
     20      22.6396      0.00000
     21      23.0184      0.00000
     22      23.0261      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8577      2.00000
      2      -8.0181      2.00000
      3      -3.2209      2.00000
      4      -0.7579      2.00000
      5       2.1452      2.00000
      6       2.3595      2.00000
      7       3.2010      2.00000
      8       4.7830      2.00000
      9       4.8358      2.00000
     10       6.1135      2.00000
     11       6.1434      2.00000
     12       7.6428      2.00000
     13       8.3207      2.00000
     14      10.4786      2.00000
     15      15.1507      2.00000
     16      15.9490      2.00000
     17      17.1519      1.93565
     18      17.5032      0.00181
     19      18.3474      0.00000
     20      19.1207      0.00000
     21      22.3037      0.00000
     22      22.4882      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8411      2.00000
      2      -7.5219      2.00000
      3      -5.3278      2.00000
      4      -3.0401      2.00000
      5       1.2760      2.00000
      6       3.8294      2.00000
      7       4.4380      2.00000
      8       5.2843      2.00000
      9       5.8730      2.00000
     10       6.6757      2.00000
     11       7.0688      2.00000
     12       7.4847      2.00000
     13       7.8154      2.00000
     14       8.6827      2.00000
     15      14.8749      2.00000
     16      16.6941      2.00000
     17      17.7852      0.00000
     18      17.9475      0.00000
     19      19.1937      0.00000
     20      22.1976      0.00000
     21      22.8940      0.00000
     22      22.9192      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.5157      2.00000
      2      -6.6577      2.00000
      3      -2.6507      2.00000
      4      -1.7746      2.00000
      5      -0.7185      2.00000
      6      -0.4016      2.00000
      7       0.6730      2.00000
      8       1.6111      2.00000
      9       5.1359      2.00000
     10       5.4801      2.00000
     11       6.4886      2.00000
     12       6.6534      2.00000
     13      10.7849      2.00000
     14      10.8898      2.00000
     15      15.4418      2.00000
     16      16.9614      1.99999
     17      18.6916      0.00000
     18      20.2833      0.00000
     19      21.0693      0.00000
     20      21.6674      0.00000
     21      21.8993      0.00000
     22      22.1927      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.4807      2.00000
      2      -5.2138      2.00000
      3      -4.6110      2.00000
      4      -3.4662      2.00000
      5      -2.7032      2.00000
      6      -2.2730      2.00000
      7       3.8940      2.00000
      8       4.7263      2.00000
      9       5.3019      2.00000
     10       5.7124      2.00000
     11       7.0153      2.00000
     12       7.3171      2.00000
     13       9.4094      2.00000
     14      12.0162      2.00000
     15      15.6162      2.00000
     16      16.5265      2.00000
     17      16.8189      2.00000
     18      18.5960      0.00000
     19      19.4201      0.00000
     20      21.2374      0.00000
     21      21.3680      0.00000
     22      22.1295      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0743      2.00000
      2      -6.8490      2.00000
      3      -6.5180      2.00000
      4      -4.3226      2.00000
      5       1.1821      2.00000
      6       2.4800      2.00000
      7       4.0362      2.00000
      8       4.9858      2.00000
      9       7.1362      2.00000
     10       7.3787      2.00000
     11       8.2008      2.00000
     12       8.3419      2.00000
     13      10.9524      2.00000
     14      11.9562      2.00000
     15      12.0176      2.00000
     16      12.8414      2.00000
     17      17.4994      0.00217
     18      17.8021      0.00000
     19      18.4998      0.00000
     20      19.7150      0.00000
     21      21.9482      0.00000
     22      23.3635      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2937      2.00000
      2      -6.2608      2.00000
      3      -6.1656      2.00000
      4      -5.2951      2.00000
      5       1.0174      2.00000
      6       3.2773      2.00000
      7       3.5373      2.00000
      8       6.0522      2.00000
      9       7.0370      2.00000
     10       7.2246      2.00000
     11       7.5409      2.00000
     12       8.7201      2.00000
     13      10.7311      2.00000
     14      10.9991      2.00000
     15      12.2420      2.00000
     16      13.4617      2.00000
     17      17.5178      0.00088
     18      18.2348      0.00000
     19      18.6290      0.00000
     20      18.7185      0.00000
     21      22.3876      0.00000
     22      22.4630      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.7928      2.00000
      2      -5.6001      2.00000
      3      -5.2554      2.00000
      4      -3.4246      2.00000
      5      -2.9726      2.00000
      6      -1.7184      2.00000
      7       3.8540      2.00000
      8       5.3817      2.00000
      9       5.4409      2.00000
     10       5.6615      2.00000
     11       6.4119      2.00000
     12       8.0334      2.00000
     13       8.7500      2.00000
     14      11.2517      2.00000
     15      15.4931      2.00000
     16      17.8793      0.00000
     17      18.0943      0.00000
     18      18.1686      0.00000
     19      18.4559      0.00000
     20      20.6782      0.00000
     21      21.0788      0.00000
     22      21.7227      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1028      2.00000
      2      -5.6231      2.00000
      3      -2.4120      2.00000
      4      -1.6138      2.00000
      5      -1.3221      2.00000
      6      -0.5982      2.00000
      7       0.3847      2.00000
      8       1.3361      2.00000
      9       3.7674      2.00000
     10       6.2864      2.00000
     11       7.0488      2.00000
     12       7.2115      2.00000
     13      11.0133      2.00000
     14      11.4455      2.00000
     15      15.7677      2.00000
     16      17.5917      0.00001
     17      18.7141      0.00000
     18      19.8356      0.00000
     19      20.3617      0.00000
     20      21.1310      0.00000
     21      21.4757      0.00000
     22      21.8512      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2264      2.00000
      2      -6.8788      2.00000
      3      -4.9276      2.00000
      4      -3.6785      2.00000
      5       1.1926      2.00000
      6       2.9455      2.00000
      7       3.9881      2.00000
      8       5.7260      2.00000
      9       6.2375      2.00000
     10       6.4812      2.00000
     11       7.5512      2.00000
     12       7.6252      2.00000
     13       7.8607      2.00000
     14       9.1847      2.00000
     15      15.7830      2.00000
     16      16.9098      2.00000
     17      17.0323      1.99960
     18      17.9220      0.00000
     19      20.4209      0.00000
     20      21.0966      0.00000
     21      21.8883      0.00000
     22      23.1080      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8796      2.00000
      2      -7.9892      2.00000
      3      -2.4387      2.00000
      4      -1.9864      2.00000
      5       1.9818      2.00000
      6       2.3459      2.00000
      7       3.7948      2.00000
      8       4.3351      2.00000
      9       5.5419      2.00000
     10       5.7206      2.00000
     11       6.4588      2.00000
     12       7.8460      2.00000
     13       8.5265      2.00000
     14      10.1968      2.00000
     15      15.9544      2.00000
     16      15.9608      2.00000
     17      17.0315      1.99962
     18      17.6199      0.00000
     19      18.0738      0.00000
     20      19.0915      0.00000
     21      20.2003      0.00000
     22      21.2663      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3944      2.00000
      2      -5.7861      2.00000
      3      -4.9461      2.00000
      4      -3.0402      2.00000
      5      -1.1000      2.00000
      6      -0.6472      2.00000
      7       2.7569      2.00000
      8       5.4855      2.00000
      9       5.7410      2.00000
     10       6.2684      2.00000
     11       7.5520      2.00000
     12       8.3407      2.00000
     13       9.2596      2.00000
     14       9.6778      2.00000
     15      11.2359      2.00000
     16      13.6220      2.00000
     17      19.2880      0.00000
     18      19.4306      0.00000
     19      19.6405      0.00000
     20      20.9208      0.00000
     21      21.0155      0.00000
     22      22.0995      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.5013      2.00000
      2      -6.2149      2.00000
      3      -2.9005      2.00000
      4      -1.9095      2.00000
      5      -0.0904      2.00000
      6       1.0442      2.00000
      7       2.1395      2.00000
      8       3.4506      2.00000
      9       4.1611      2.00000
     10       4.1867      2.00000
     11       4.4277      2.00000
     12       7.8434      2.00000
     13       9.6287      2.00000
     14      10.2251      2.00000
     15      15.1628      2.00000
     16      17.5098      0.00132
     17      18.0169      0.00000
     18      18.8934      0.00000
     19      20.6612      0.00000
     20      21.0149      0.00000
     21      21.1516      0.00000
     22      23.9838      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2417      2.00000
      2      -8.1359      2.00000
      3      -0.5354      2.00000
      4       0.3472      2.00000
      5       1.3652      2.00000
      6       1.4843      2.00000
      7       2.8621      2.00000
      8       4.3897      2.00000
      9       4.6545      2.00000
     10       4.7478      2.00000
     11       5.2581      2.00000
     12       7.3265      2.00000
     13       7.8208      2.00000
     14       9.6955      2.00000
     15      16.8792      2.00000
     16      16.9970      1.99995
     17      17.7881      0.00000
     18      18.5142      0.00000
     19      19.6162      0.00000
     20      20.5054      0.00000
     21      21.1711      0.00000
     22      22.1847      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
  9.237  12.261   0.002   0.000   0.001  -0.005  -0.001  -0.003
 12.261  16.274   0.002   0.000   0.001  -0.007  -0.001  -0.003
  0.002   0.002  -3.477  -0.001   0.001   6.803   0.002  -0.002
  0.000   0.000  -0.001  -3.473  -0.002   0.002   6.795   0.004
  0.001   0.001   0.001  -0.002  -3.476  -0.002   0.004   6.800
 -0.005  -0.007   6.803   0.002  -0.002 -15.392  -0.004   0.003
 -0.001  -0.001   0.002   6.795   0.004  -0.004 -15.377  -0.008
 -0.003  -0.003  -0.002   0.004   6.800   0.003  -0.008 -15.385
 total augmentation occupancy for first ion, spin component:           1
  8.840  -4.255   0.048  -0.086   0.075   0.021  -0.001   0.011
 -4.255   2.254  -0.048   0.049  -0.049  -0.016  -0.004  -0.005
  0.048  -0.048   1.690   0.051  -0.013   0.157   0.016  -0.003
 -0.086   0.049   0.051   1.533  -0.019   0.016   0.113   0.006
  0.075  -0.049  -0.013  -0.019   1.775  -0.003   0.006   0.166
  0.021  -0.016   0.157   0.016  -0.003   0.018   0.001  -0.001
 -0.001  -0.004   0.016   0.113   0.006   0.001   0.014   0.001
  0.011  -0.005  -0.003   0.006   0.166  -0.001   0.001   0.018


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


    CHARGE:  cpu time    0.0993: real time    0.0994
    FORLOC:  cpu time    0.0040: real time    0.0040
    FORNL :  cpu time    0.2485: real time    0.2485
    STRESS:  cpu time    0.4886: real time    0.4886
    FORCOR:  cpu time    0.0479: real time    0.0479
    FORHAR:  cpu time    0.0129: real time    0.0129
    MIXING:  cpu time    0.0010: real time    0.0010
    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   149.53378   149.53378   149.53378
  Ewald    -519.49431  -479.15373  -543.36853   -41.28189     8.51038    45.35043
  Hartree    11.74737    27.85671    32.14598   -10.89405    -5.74199     9.24973
  E(xc)    -126.88352  -126.73472  -126.74843    -0.08570    -0.03465     0.28780
  Local       2.23770   -47.93069    -0.01541    46.58942    -0.17728   -47.20486
  n-local   -25.35306   -25.68864   -35.18811     0.52975     3.23816     0.84531
  augment    -3.21388    -3.24269    -3.09915     0.03212    -0.03831    -0.05073
  Kinetic   522.42542   530.05282   609.18112     0.43340   -30.23637   -11.08533
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.99950    24.69282    82.44124    -4.67694   -24.48005    -2.60764
  in kB     501.24783  1125.25375  3756.85339  -213.12830 -1115.55750  -118.83057
  external pressure =     1794.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.682E+01 0.113E+02 0.165E+01   -.779E+01 -.129E+02 -.185E+01   0.408E+00 0.179E+01 0.189E+00   0.572E-03 0.232E-04 -.206E-03
   -.682E+01 -.113E+02 -.165E+01   0.779E+01 0.129E+02 0.185E+01   -.408E+00 -.179E+01 -.189E+00   -.572E-03 -.232E-04 0.206E-03
   0.682E+01 0.113E+02 0.165E+01   -.779E+01 -.129E+02 -.185E+01   0.408E+00 0.179E+01 0.189E+00   0.572E-03 0.232E-04 -.206E-03
   -.682E+01 -.113E+02 -.165E+01   0.779E+01 0.129E+02 0.185E+01   -.408E+00 -.179E+01 -.189E+00   -.572E-03 -.232E-04 0.206E-03
   0.682E+01 0.113E+02 0.165E+01   -.779E+01 -.129E+02 -.185E+01   0.408E+00 0.179E+01 0.189E+00   0.572E-03 0.232E-04 -.206E-03
   -.682E+01 -.113E+02 -.165E+01   0.779E+01 0.129E+02 0.185E+01   -.408E+00 -.179E+01 -.189E+00   -.572E-03 -.232E-04 0.206E-03
   0.682E+01 0.113E+02 0.165E+01   -.779E+01 -.129E+02 -.185E+01   0.408E+00 0.179E+01 0.189E+00   0.572E-03 0.232E-04 -.206E-03
   -.682E+01 -.113E+02 -.165E+01   0.779E+01 0.129E+02 0.185E+01   -.408E+00 -.179E+01 -.189E+00   -.572E-03 -.232E-04 0.206E-03
 -----------------------------------------------------------------------------------------------
   0.128E-11 -.123E-11 -.466E-12   -.533E-14 -.213E-13 -.120E-13   0.555E-16 -.222E-15 0.555E-16   -.854E-15 -.241E-14 0.598E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.82498     -2.03901     -1.41624        -0.557724      0.190949     -0.007667
      2.16587     -2.48915     -1.68171         0.557724     -0.190949      0.007667
      2.10623     -0.64649      0.50447        -0.557724      0.190949     -0.007667
      3.44713     -1.09663      0.23901         0.557724     -0.190949      0.007667
      1.65868      0.24600     -1.02728        -0.557724      0.190949     -0.007667
      2.99957     -0.20414     -1.29275         0.557724     -0.190949      0.007667
      3.29029     -1.64376     -1.26962        -0.557724      0.190949     -0.007667
      4.63119     -2.09390     -1.53509         0.557724     -0.190949      0.007667
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.12594185 eV

  energy  without entropy=      -50.12213221  energy(sigma->0) =      -50.12403703
 
 d Force = 0.1750332E-01[-0.607E-01, 0.957E-01]  d Energy = 0.3630723E-01-0.188E-01
 d Force = 0.1191411E+01[ 0.683E+00, 0.170E+01]  d Ewald  = 0.1190140E+01 0.127E-02


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


    POTLOK:  cpu time    0.0499: real time    0.0500


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.036307  1 .order   -0.017503   -0.095670    0.060663
  (g-gl).g = 0.811E-01      g.g   = 0.128E+00  gl.gl    = 0.236E+00
 g(Force)  = 0.128E+00   g(Stress)= 0.000E+00 ortho     = 0.102E-01
 gamma     =   0.34368
 trial     =   0.72678
 opt step  =   0.54363  (harmonic =   0.44476) maximal distance =0.01443617
 next E    =   -50.133285   (d E  =  -0.04365)


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


    WAVPRE:  cpu time    0.0095: real time    0.0095
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0422: real time    0.0422
     LOOP+:  cpu time    8.9942: real time    9.0011


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


    POTLOK:  cpu time    0.0463: real time    0.0463
    SETDIJ:  cpu time    0.0059: real time    0.0059
     EDDAV:  cpu time    1.0115: real time    1.0115
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0899: real time    0.0899
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1569: real time    1.1569

 eigenvalue-minimisations  :  1570
 total energy-change (2. order) :-0.7624265E-02  (-0.7692321E-01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7868446 magnetization 

 Broyden mixing:
  rms(total) = 0.19612E-01    rms(broyden)= 0.19600E-01
  rms(prec ) = 0.40924E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1541.80994156
  -Hartree energ DENC   =       -71.88809212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.56360947
  PAW double counting   =      3697.22122627    -3702.85923193
  entropy T*S    EENTRO =        -0.00470334
  eigenvalues    EBANDS =       123.90748842
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.13356549 eV

  energy without entropy =      -50.12886214  energy(sigma->0) =      -50.13121381


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0437
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0823: real time    1.0825
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0890: real time    0.0890
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2238: real time    1.2240

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3561958E-03  (-0.1324095E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7868836 magnetization 

 Broyden mixing:
  rms(total) = 0.11455E-01    rms(broyden)= 0.11454E-01
  rms(prec ) = 0.23693E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8517
  1.8517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1541.80994156
  -Hartree energ DENC   =       -71.92026440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.56545439
  PAW double counting   =      3697.12831293    -3702.76635720
  entropy T*S    EENTRO =        -0.00460283
  eigenvalues    EBANDS =       123.93739768
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.13392168 eV

  energy without entropy =      -50.12931885  energy(sigma->0) =      -50.13162026


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0454
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0761: real time    1.0764
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0926: real time    0.0926
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2229: real time    1.2232

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) : 0.3748820E-03  (-0.1044090E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7869056 magnetization 

 Broyden mixing:
  rms(total) = 0.14354E-02    rms(broyden)= 0.14348E-02
  rms(prec ) = 0.29043E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5219
  1.0317  2.0122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1541.80994156
  -Hartree energ DENC   =       -71.94401943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.56627926
  PAW double counting   =      3699.26559160    -3704.90376742
  entropy T*S    EENTRO =        -0.00447738
  eigenvalues    EBANDS =       123.96070882
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.13354680 eV

  energy without entropy =      -50.12906942  energy(sigma->0) =      -50.13130811


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0476
    SETDIJ:  cpu time    0.0060: real time    0.0060
     EDDAV:  cpu time    1.1004: real time    1.1009
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0930: real time    0.0932
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2510

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.5435503E-05  (-0.1150438E-04)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7868999 magnetization 

 Broyden mixing:
  rms(total) = 0.10544E-02    rms(broyden)= 0.10543E-02
  rms(prec ) = 0.13939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8496
  1.1953  2.6663  1.6873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1541.80994156
  -Hartree energ DENC   =       -71.93809351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.56587927
  PAW double counting   =      3699.35067501    -3704.98870880
  entropy T*S    EENTRO =        -0.00449228
  eigenvalues    EBANDS =       123.95505032
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.13355224 eV

  energy without entropy =      -50.12905995  energy(sigma->0) =      -50.13130610


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0460
    SETDIJ:  cpu time    0.0059: real time    0.0059
     EDDAV:  cpu time    0.8731: real time    0.8735
       DOS:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9274: real time    0.9278

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) : 0.2683471E-06  (-0.1326546E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7868999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1541.80994156
  -Hartree energ DENC   =       -71.93479226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.56559168
  PAW double counting   =      3699.64845808    -3705.28633268
  entropy T*S    EENTRO =        -0.00449509
  eigenvalues    EBANDS =       123.95188056
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.13355197 eV

  energy without entropy =      -50.12905688  energy(sigma->0) =      -50.13130442


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9748       2 -41.9748       3 -41.9748       4 -41.9748       5 -41.9748
       6 -41.9748       7 -41.9748       8 -41.9748
 
 
 
 E-fermi :  17.3081     XC(G=0): -14.8001     alpha+bet :-22.8049

 Fermi energy:        17.3081343429

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0661      2.00000
      2      -5.7830      2.00000
      3      -1.8260      2.00000
      4      -1.7149      2.00000
      5       1.4176      2.00000
      6       1.8586      2.00000
      7       3.1094      2.00000
      8       3.3343      2.00000
      9       4.0907      2.00000
     10       7.0034      2.00000
     11       7.3883      2.00000
     12       7.9697      2.00000
     13       8.1017      2.00000
     14       8.5427      2.00000
     15      13.3076      2.00000
     16      17.4423      0.05775
     17      17.9208      0.00000
     18      18.4061      0.00000
     19      18.9569      0.00000
     20      20.1765      0.00000
     21      20.5172      0.00000
     22      21.1535      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1895      2.00000
      2      -4.5250      2.00000
      3      -4.0085      2.00000
      4      -1.2317      2.00000
      5       0.1918      2.00000
      6       1.3628      2.00000
      7       2.2347      2.00000
      8       2.4384      2.00000
      9       4.7188      2.00000
     10       4.8236      2.00000
     11       5.7269      2.00000
     12       5.9228      2.00000
     13       6.2547      2.00000
     14      11.3618      2.00000
     15      14.4334      2.00000
     16      14.6038      2.00000
     17      18.9682      0.00000
     18      19.0325      0.00000
     19      21.8385      0.00000
     20      23.4969      0.00000
     21      23.6126      0.00000
     22      24.1748      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.4224      2.00000
      2      -5.2935      2.00000
      3      -4.0115      2.00000
      4      -2.8251      2.00000
      5      -0.1365      2.00000
      6       0.3605      2.00000
      7       2.6318      2.00000
      8       4.2093      2.00000
      9       4.4419      2.00000
     10       4.4629      2.00000
     11       6.3510      2.00000
     12       8.3562      2.00000
     13       8.8333      2.00000
     14       9.3426      2.00000
     15      13.6277      2.00000
     16      15.5753      2.00000
     17      16.7513      2.00000
     18      17.8971      0.00000
     19      21.4060      0.00000
     20      21.8521      0.00000
     21      23.2443      0.00000
     22      24.3637      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8105      2.00000
      2      -5.2820      2.00000
      3      -3.7836      2.00000
      4      -1.7311      2.00000
      5       0.0165      2.00000
      6       2.2623      2.00000
      7       3.9896      2.00000
      8       4.2900      2.00000
      9       5.1456      2.00000
     10       5.1589      2.00000
     11       8.3876      2.00000
     12       8.5155      2.00000
     13       9.0495      2.00000
     14      10.1510      2.00000
     15      13.8025      2.00000
     16      15.2568      2.00000
     17      16.7298      2.00000
     18      17.8854      0.00000
     19      19.2477      0.00000
     20      19.5116      0.00000
     21      20.0030      0.00000
     22      21.3982      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9039      2.00000
      2      -6.1026      2.00000
      3      -5.0033      2.00000
      4      -0.8897      2.00000
      5      -0.4154      2.00000
      6       1.9065      2.00000
      7       1.9821      2.00000
      8       5.5439      2.00000
      9       6.5201      2.00000
     10       6.8923      2.00000
     11       6.9993      2.00000
     12       7.1070      2.00000
     13       8.8395      2.00000
     14      10.1027      2.00000
     15      15.6668      2.00000
     16      17.0236      1.99994
     17      17.3627      0.44001
     18      18.9921      0.00000
     19      19.1687      0.00000
     20      21.4089      0.00000
     21      21.6955      0.00000
     22      22.2456      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.6127      2.00000
      2      -5.1540      2.00000
      3      -2.5551      2.00000
      4      -2.3881      2.00000
      5      -1.2146      2.00000
      6       1.5252      2.00000
      7       2.3357      2.00000
      8       2.7828      2.00000
      9       3.7449      2.00000
     10       3.8708      2.00000
     11       5.0872      2.00000
     12       5.3977      2.00000
     13       9.1410      2.00000
     14       9.6908      2.00000
     15      17.0133      1.99997
     16      19.6722      0.00000
     17      19.7848      0.00000
     18      21.0160      0.00000
     19      21.3343      0.00000
     20      22.4421      0.00000
     21      22.4914      0.00000
     22      23.3875      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.9751      2.00000
      2      -6.1407      2.00000
      3      -5.3935      2.00000
      4      -0.8557      2.00000
      5      -0.3783      2.00000
      6      -0.0873      2.00000
      7       1.8778      2.00000
      8       2.3139      2.00000
      9       3.1491      2.00000
     10       4.4674      2.00000
     11       7.1370      2.00000
     12       8.0824      2.00000
     13       8.2534      2.00000
     14      12.0310      2.00000
     15      15.5581      2.00000
     16      16.5231      2.00000
     17      18.8175      0.00000
     18      20.4052      0.00000
     19      21.3301      0.00000
     20      21.7929      0.00000
     21      23.8856      0.00000
     22      24.0075      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0829      2.00000
      2      -7.5582      2.00000
      3      -3.8807      2.00000
      4      -1.9014      2.00000
      5      -0.5155      2.00000
      6       0.0859      2.00000
      7       2.5135      2.00000
      8       4.5590      2.00000
      9       6.3746      2.00000
     10       8.0670      2.00000
     11       9.4617      2.00000
     12       9.9933      2.00000
     13      10.1569      2.00000
     14      11.3255      2.00000
     15      12.7384      2.00000
     16      13.4581      2.00000
     17      17.9148      0.00000
     18      17.9253      0.00000
     19      18.2285      0.00000
     20      21.2483      0.00000
     21      21.4313      0.00000
     22      23.6542      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1578      2.00000
      2      -7.3611      2.00000
      3      -3.4141      2.00000
      4      -3.0914      2.00000
      5      -0.4485      2.00000
      6       0.1838      2.00000
      7       3.0242      2.00000
      8       5.7175      2.00000
      9       6.3531      2.00000
     10       6.9399      2.00000
     11       9.3569      2.00000
     12      10.0838      2.00000
     13      10.3810      2.00000
     14      10.5400      2.00000
     15      13.2514      2.00000
     16      13.4294      2.00000
     17      17.5143      0.00354
     18      18.5754      0.00000
     19      18.7076      0.00000
     20      20.4043      0.00000
     21      21.8443      0.00000
     22      22.9814      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6954      2.00000
      2      -6.1578      2.00000
      3      -5.7364      2.00000
      4      -1.3576      2.00000
      5      -0.8561      2.00000
      6       0.9451      2.00000
      7       2.4384      2.00000
      8       3.0482      2.00000
      9       3.1053      2.00000
     10       3.3243      2.00000
     11       7.3640      2.00000
     12       7.6810      2.00000
     13       8.5219      2.00000
     14      11.5728      2.00000
     15      15.3209      2.00000
     16      17.3976      0.20574
     17      19.5841      0.00000
     18      20.0567      0.00000
     19      21.2013      0.00000
     20      21.5112      0.00000
     21      22.2391      0.00000
     22      22.5669      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8037      2.00000
      2      -4.4380      2.00000
      3      -2.4911      2.00000
      4      -2.2179      2.00000
      5      -1.1479      2.00000
      6       0.6008      2.00000
      7       0.9291      2.00000
      8       2.3710      2.00000
      9       3.2445      2.00000
     10       5.4320      2.00000
     11       5.6446      2.00000
     12       5.8123      2.00000
     13       9.0935      2.00000
     14      10.2208      2.00000
     15      17.8942      0.00000
     16      19.4361      0.00000
     17      19.7869      0.00000
     18      20.7895      0.00000
     19      21.0073      0.00000
     20      22.2558      0.00000
     21      22.6703      0.00000
     22      22.8585      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0327      2.00000
      2      -5.9660      2.00000
      3      -4.1130      2.00000
      4      -1.8724      2.00000
      5      -1.2296      2.00000
      6       2.1114      2.00000
      7       2.7298      2.00000
      8       5.0600      2.00000
      9       5.7174      2.00000
     10       6.5174      2.00000
     11       7.0589      2.00000
     12       8.6788      2.00000
     13       8.7658      2.00000
     14      10.6349      2.00000
     15      17.1446      1.97929
     16      17.2835      1.27280
     17      17.5510      0.00059
     18      17.5774      0.00014
     19      19.9802      0.00000
     20      20.2462      0.00000
     21      20.7631      0.00000
     22      22.3117      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8184      2.00000
      2      -5.2531      2.00000
      3      -3.5199      2.00000
      4      -1.7486      2.00000
      5      -0.6653      2.00000
      6       1.9686      2.00000
      7       3.8008      2.00000
      8       4.9871      2.00000
      9       5.0379      2.00000
     10       6.2125      2.00000
     11       7.5112      2.00000
     12       9.0166      2.00000
     13       9.3838      2.00000
     14       9.8309      2.00000
     15      14.1620      2.00000
     16      15.2496      2.00000
     17      16.7922      2.00000
     18      17.5737      0.00017
     19      18.4231      0.00000
     20      18.6142      0.00000
     21      20.3673      0.00000
     22      22.0150      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3749      2.00000
      2      -5.4982      2.00000
      3      -3.5943      2.00000
      4      -3.2421      2.00000
      5       0.3840      2.00000
      6       0.8652      2.00000
      7       1.3527      2.00000
      8       3.6246      2.00000
      9       3.8365      2.00000
     10       5.8941      2.00000
     11       7.7569      2.00000
     12       8.4839      2.00000
     13       8.4907      2.00000
     14       8.4960      2.00000
     15      13.8050      2.00000
     16      15.4490      2.00000
     17      16.8076      2.00000
     18      17.6032      0.00003
     19      21.4229      0.00000
     20      21.4772      0.00000
     21      23.2260      0.00000
     22      23.3705      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.3061      2.00000
      2      -3.8882      2.00000
      3      -3.6451      2.00000
      4      -1.9224      2.00000
      5      -0.4627      2.00000
      6       1.2805      2.00000
      7       2.1913      2.00000
      8       2.7770      2.00000
      9       3.2259      2.00000
     10       5.4458      2.00000
     11       6.0741      2.00000
     12       6.1670      2.00000
     13       7.6866      2.00000
     14      10.1381      2.00000
     15      14.4849      2.00000
     16      15.1015      2.00000
     17      19.8809      0.00000
     18      20.5721      0.00000
     19      21.4378      0.00000
     20      22.2381      0.00000
     21      22.3048      0.00000
     22      23.9767      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1263      2.00000
      2      -5.3486      2.00000
      3      -2.3718      2.00000
      4      -1.5312      2.00000
      5       1.0911      2.00000
      6       1.9993      2.00000
      7       2.5832      2.00000
      8       3.3522      2.00000
      9       4.8028      2.00000
     10       6.5212      2.00000
     11       6.7312      2.00000
     12       7.0909      2.00000
     13       9.5183      2.00000
     14       9.6081      2.00000
     15      14.1831      2.00000
     16      16.1440      2.00000
     17      18.1167      0.00000
     18      18.6908      0.00000
     19      18.8853      0.00000
     20      18.8988      0.00000
     21      21.4518      0.00000
     22      21.5205      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0659      2.00000
      2      -8.4496      2.00000
      3      -1.0752      2.00000
      4       1.0547      2.00000
      5       1.8512      2.00000
      6       1.9029      2.00000
      7       2.2604      2.00000
      8       4.2599      2.00000
      9       4.4387      2.00000
     10       5.0911      2.00000
     11       5.7032      2.00000
     12       6.8786      2.00000
     13       8.3205      2.00000
     14       8.4916      2.00000
     15      14.6869      2.00000
     16      19.2738      0.00000
     17      19.2780      0.00000
     18      19.7651      0.00000
     19      19.7940      0.00000
     20      19.8217      0.00000
     21      20.6161      0.00000
     22      20.7157      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1519      2.00000
      2      -6.8504      2.00000
      3      -3.3048      2.00000
      4      -1.2082      2.00000
      5      -0.4184      2.00000
      6       2.2040      2.00000
      7       2.5683      2.00000
      8       3.0870      2.00000
      9       3.1537      2.00000
     10       4.8432      2.00000
     11       4.8598      2.00000
     12       6.5916      2.00000
     13       8.4379      2.00000
     14      12.3130      2.00000
     15      15.5355      2.00000
     16      15.7641      2.00000
     17      16.4430      2.00000
     18      18.0879      0.00000
     19      21.4886      0.00000
     20      22.2718      0.00000
     21      23.7149      0.00000
     22      24.0105      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5520      2.00000
      2      -5.5280      2.00000
      3      -4.2915      2.00000
      4      -4.2169      2.00000
      5      -1.2219      2.00000
      6       0.2441      2.00000
      7       2.8869      2.00000
      8       4.3632      2.00000
      9       6.1883      2.00000
     10       6.4435      2.00000
     11       7.0559      2.00000
     12       8.4075      2.00000
     13       9.1431      2.00000
     14      10.6358      2.00000
     15      11.3385      2.00000
     16      12.5087      2.00000
     17      18.1964      0.00000
     18      19.2282      0.00000
     19      21.3142      0.00000
     20      22.5595      0.00000
     21      22.6632      0.00000
     22      22.9760      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8637      2.00000
      2      -8.0266      2.00000
      3      -3.2329      2.00000
      4      -0.7945      2.00000
      5       2.1919      2.00000
      6       2.3330      2.00000
      7       3.1876      2.00000
      8       4.7960      2.00000
      9       4.8064      2.00000
     10       6.0479      2.00000
     11       6.1979      2.00000
     12       7.7407      2.00000
     13       8.3211      2.00000
     14      10.4356      2.00000
     15      15.1662      2.00000
     16      15.8999      2.00000
     17      17.1120      1.99446
     18      17.5595      0.00038
     19      18.5237      0.00000
     20      19.1834      0.00000
     21      22.3988      0.00000
     22      22.4171      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8465      2.00000
      2      -7.5308      2.00000
      3      -5.3382      2.00000
      4      -3.0507      2.00000
      5       1.2479      2.00000
      6       3.8562      2.00000
      7       4.4942      2.00000
      8       5.2277      2.00000
      9       5.8526      2.00000
     10       6.6660      2.00000
     11       7.0267      2.00000
     12       7.5542      2.00000
     13       7.7977      2.00000
     14       8.7205      2.00000
     15      14.9138      2.00000
     16      16.6336      2.00000
     17      17.7015      0.00000
     18      18.0485      0.00000
     19      19.1668      0.00000
     20      22.3569      0.00000
     21      22.9500      0.00000
     22      22.9693      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.5243      2.00000
      2      -6.6693      2.00000
      3      -2.6482      2.00000
      4      -1.7907      2.00000
      5      -0.7522      2.00000
      6      -0.3683      2.00000
      7       0.6883      2.00000
      8       1.5829      2.00000
      9       5.1704      2.00000
     10       5.4654      2.00000
     11       6.4513      2.00000
     12       6.6957      2.00000
     13      10.7746      2.00000
     14      10.9099      2.00000
     15      15.5236      2.00000
     16      16.8960      2.00000
     17      18.7546      0.00000
     18      20.2169      0.00000
     19      20.9682      0.00000
     20      21.6120      0.00000
     21      21.9240      0.00000
     22      22.0774      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.4915      2.00000
      2      -5.2240      2.00000
      3      -4.6558      2.00000
      4      -3.4819      2.00000
      5      -2.6372      2.00000
      6      -2.2691      2.00000
      7       3.8731      2.00000
      8       4.7112      2.00000
      9       5.2990      2.00000
     10       5.7063      2.00000
     11       7.0578      2.00000
     12       7.2910      2.00000
     13       9.4517      2.00000
     14      11.9954      2.00000
     15      15.7262      2.00000
     16      16.4499      2.00000
     17      16.7489      2.00000
     18      18.5763      0.00000
     19      19.5017      0.00000
     20      21.2699      0.00000
     21      21.2749      0.00000
     22      22.0475      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0810      2.00000
      2      -6.8574      2.00000
      3      -6.5285      2.00000
      4      -4.3361      2.00000
      5       1.2046      2.00000
      6       2.4736      2.00000
      7       3.9947      2.00000
      8       4.9760      2.00000
      9       7.2089      2.00000
     10       7.3139      2.00000
     11       8.2527      2.00000
     12       8.4311      2.00000
     13      10.9066      2.00000
     14      11.9278      2.00000
     15      11.9721      2.00000
     16      12.7444      2.00000
     17      17.5218      0.00251
     18      17.8639      0.00000
     19      18.6139      0.00000
     20      19.7936      0.00000
     21      21.9562      0.00000
     22      23.2843      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3018      2.00000
      2      -6.2679      2.00000
      3      -6.1737      2.00000
      4      -5.3070      2.00000
      5       1.0064      2.00000
      6       3.3047      2.00000
      7       3.4965      2.00000
      8       6.0947      2.00000
      9       7.1017      2.00000
     10       7.2077      2.00000
     11       7.4688      2.00000
     12       8.8333      2.00000
     13      10.7068      2.00000
     14      10.9659      2.00000
     15      12.1687      2.00000
     16      13.3707      2.00000
     17      17.5583      0.00040
     18      18.2425      0.00000
     19      18.7492      0.00000
     20      18.8432      0.00000
     21      22.2650      0.00000
     22      22.4624      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.8084      2.00000
      2      -5.6179      2.00000
      3      -5.2672      2.00000
      4      -3.4368      2.00000
      5      -2.9648      2.00000
      6      -1.6794      2.00000
      7       3.8506      2.00000
      8       5.3682      2.00000
      9       5.4121      2.00000
     10       5.5969      2.00000
     11       6.4510      2.00000
     12       8.0635      2.00000
     13       8.8266      2.00000
     14      11.2490      2.00000
     15      15.4337      2.00000
     16      17.9571      0.00000
     17      18.1405      0.00000
     18      18.1439      0.00000
     19      18.3580      0.00000
     20      20.5948      0.00000
     21      21.0021      0.00000
     22      21.7482      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1105      2.00000
      2      -5.6459      2.00000
      3      -2.3695      2.00000
      4      -1.6321      2.00000
      5      -1.3212      2.00000
      6      -0.6242      2.00000
      7       0.3720      2.00000
      8       1.3347      2.00000
      9       3.7544      2.00000
     10       6.2676      2.00000
     11       7.0725      2.00000
     12       7.2584      2.00000
     13      11.0209      2.00000
     14      11.4189      2.00000
     15      15.8990      2.00000
     16      17.6559      0.00000
     17      18.6579      0.00000
     18      19.7126      0.00000
     19      20.2764      0.00000
     20      21.0545      0.00000
     21      21.3986      0.00000
     22      21.8652      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2331      2.00000
      2      -6.8869      2.00000
      3      -4.9359      2.00000
      4      -3.6924      2.00000
      5       1.1967      2.00000
      6       2.9332      2.00000
      7       3.9997      2.00000
      8       5.6609      2.00000
      9       6.2318      2.00000
     10       6.4648      2.00000
     11       7.5226      2.00000
     12       7.6956      2.00000
     13       7.9160      2.00000
     14       9.1828      2.00000
     15      15.8710      2.00000
     16      16.9833      2.00000
     17      17.0189      1.99996
     18      17.8117      0.00000
     19      20.4594      0.00000
     20      21.0897      0.00000
     21      21.9108      0.00000
     22      23.0694      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8861      2.00000
      2      -7.9966      2.00000
      3      -2.4521      2.00000
      4      -2.0057      2.00000
      5       1.9751      2.00000
      6       2.3045      2.00000
      7       3.8376      2.00000
      8       4.2942      2.00000
      9       5.5578      2.00000
     10       5.7903      2.00000
     11       6.4155      2.00000
     12       7.9206      2.00000
     13       8.5162      2.00000
     14      10.1524      2.00000
     15      15.9228      2.00000
     16      16.0715      2.00000
     17      16.9789      2.00000
     18      17.6568      0.00000
     19      18.1214      0.00000
     20      19.1813      0.00000
     21      20.2494      0.00000
     22      21.1503      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4038      2.00000
      2      -5.7959      2.00000
      3      -4.9603      2.00000
      4      -3.0922      2.00000
      5      -1.0281      2.00000
      6      -0.6427      2.00000
      7       2.7233      2.00000
      8       5.5260      2.00000
      9       5.8016      2.00000
     10       6.2539      2.00000
     11       7.5868      2.00000
     12       8.3212      2.00000
     13       9.2322      2.00000
     14       9.6520      2.00000
     15      11.2061      2.00000
     16      13.5617      2.00000
     17      19.3099      0.00000
     18      19.3656      0.00000
     19      19.6145      0.00000
     20      20.9874      0.00000
     21      21.0796      0.00000
     22      22.1405      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.5087      2.00000
      2      -6.2283      2.00000
      3      -2.9208      2.00000
      4      -1.9286      2.00000
      5      -0.0607      2.00000
      6       1.0418      2.00000
      7       2.1397      2.00000
      8       3.4512      2.00000
      9       4.1528      2.00000
     10       4.2221      2.00000
     11       4.4165      2.00000
     12       7.8893      2.00000
     13       9.6170      2.00000
     14      10.2100      2.00000
     15      15.1231      2.00000
     16      17.4516      0.04244
     17      17.9840      0.00000
     18      19.0072      0.00000
     19      20.6203      0.00000
     20      21.0343      0.00000
     21      21.0692      0.00000
     22      23.9826      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2478      2.00000
      2      -8.1433      2.00000
      3      -0.5476      2.00000
      4       0.3251      2.00000
      5       1.3484      2.00000
      6       1.4691      2.00000
      7       2.7957      2.00000
      8       4.3590      2.00000
      9       4.6912      2.00000
     10       4.8236      2.00000
     11       5.2626      2.00000
     12       7.3939      2.00000
     13       7.8125      2.00000
     14       9.6684      2.00000
     15      17.0235      1.99994
     16      17.0258      1.99993
     17      17.8699      0.00000
     18      18.5577      0.00000
     19      19.5607      0.00000
     20      20.5170      0.00000
     21      21.2034      0.00000
     22      22.0311      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
  9.237  12.261   0.002   0.000   0.001  -0.006  -0.001  -0.002
 12.261  16.274   0.002   0.000   0.001  -0.007  -0.001  -0.003
  0.002   0.002  -3.477  -0.001   0.001   6.803   0.002  -0.002
  0.000   0.000  -0.001  -3.473  -0.002   0.002   6.795   0.004
  0.001   0.001   0.001  -0.002  -3.475  -0.002   0.004   6.799
 -0.006  -0.007   6.803   0.002  -0.002 -15.392  -0.005   0.003
 -0.001  -0.001   0.002   6.795   0.004  -0.005 -15.377  -0.008
 -0.002  -0.003  -0.002   0.004   6.799   0.003  -0.008 -15.383
 total augmentation occupancy for first ion, spin component:           1
  8.847  -4.262   0.070  -0.079   0.063   0.025   0.000   0.009
 -4.262   2.260  -0.061   0.046  -0.043  -0.018  -0.004  -0.005
  0.070  -0.061   1.696   0.050  -0.011   0.158   0.016  -0.003
 -0.079   0.046   0.050   1.539  -0.019   0.016   0.114   0.006
  0.063  -0.043  -0.011  -0.019   1.763  -0.003   0.006   0.164
  0.025  -0.018   0.158   0.016  -0.003   0.018   0.001  -0.001
  0.000  -0.004   0.016   0.114   0.006   0.001   0.014   0.001
  0.009  -0.005  -0.003   0.006   0.164  -0.001   0.001   0.018


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


    CHARGE:  cpu time    0.0962: real time    0.0962
    FORLOC:  cpu time    0.0038: real time    0.0038
    FORNL :  cpu time    0.2451: real time    0.2455
    STRESS:  cpu time    0.5343: real time    0.5346
    FORCOR:  cpu time    0.0516: real time    0.0517
    FORHAR:  cpu time    0.0143: real time    0.0143
    MIXING:  cpu time    0.0010: real time    0.0010
    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   149.53378   149.53378   149.53378
  Ewald    -528.55991  -474.18565  -539.06668   -40.25737     9.92064    47.90232
  Hartree    10.49271    28.70838    32.73454   -10.77144    -5.44457     9.71696
  E(xc)    -126.91255  -126.73175  -126.75135    -0.08424    -0.02353     0.29676
  Local      10.85346   -52.94512    -4.06339    45.63689    -1.78913   -49.66990
  n-local   -25.49783   -25.70926   -35.13991     0.53273     3.30071     0.91961
  augment    -3.20297    -3.25010    -3.10618     0.03110    -0.03911    -0.05466
  Kinetic   523.34066   529.81674   608.77141     0.39917   -31.11494   -11.52834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.04734    25.23702    82.91221    -4.51316   -25.18993    -2.41726
  in kB     457.85799  1150.05283  3778.31550  -205.66485 -1147.90674  -110.15449
  external pressure =     1795.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.623E+01 0.124E+02 0.214E+01   -.703E+01 -.142E+02 -.240E+01   0.526E+00 0.180E+01 0.126E+00   -.621E-03 0.138E-03 0.305E-03
   -.623E+01 -.124E+02 -.214E+01   0.703E+01 0.142E+02 0.240E+01   -.526E+00 -.180E+01 -.126E+00   0.621E-03 -.138E-03 -.305E-03
   0.623E+01 0.124E+02 0.214E+01   -.703E+01 -.142E+02 -.240E+01   0.526E+00 0.180E+01 0.126E+00   -.621E-03 0.138E-03 0.305E-03
   -.623E+01 -.124E+02 -.214E+01   0.703E+01 0.142E+02 0.240E+01   -.526E+00 -.180E+01 -.126E+00   0.621E-03 -.138E-03 -.305E-03
   0.623E+01 0.124E+02 0.214E+01   -.703E+01 -.142E+02 -.240E+01   0.526E+00 0.180E+01 0.126E+00   -.621E-03 0.138E-03 0.305E-03
   -.623E+01 -.124E+02 -.214E+01   0.703E+01 0.142E+02 0.240E+01   -.526E+00 -.180E+01 -.126E+00   0.621E-03 -.138E-03 -.305E-03
   0.623E+01 0.124E+02 0.214E+01   -.703E+01 -.142E+02 -.240E+01   0.526E+00 0.180E+01 0.126E+00   -.621E-03 0.138E-03 0.305E-03
   -.623E+01 -.124E+02 -.214E+01   0.703E+01 0.142E+02 0.240E+01   -.526E+00 -.180E+01 -.126E+00   0.621E-03 -.138E-03 -.305E-03
 -----------------------------------------------------------------------------------------------
   -.548E-12 0.264E-12 -.316E-12   0.533E-14 0.711E-14 -.755E-14   0.333E-15 0.888E-15 -.555E-16   0.415E-14 -.471E-14 -.545E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.82236     -2.03646     -1.41138        -0.269845     -0.003336     -0.137535
      2.16850     -2.49170     -1.68657         0.269845      0.003336      0.137535
      2.10361     -0.64394      0.50934        -0.269845     -0.003336     -0.137535
      3.44975     -1.09918      0.23414         0.269845      0.003336      0.137535
      1.65605      0.24855     -1.02242        -0.269845     -0.003336     -0.137535
      3.00219     -0.20669     -1.29762         0.269845      0.003336      0.137535
      3.28767     -1.64121     -1.26475        -0.269845     -0.003336     -0.137535
      4.63381     -2.09645     -1.53995         0.269845      0.003336      0.137535
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.13355197 eV

  energy  without entropy=      -50.12905688  energy(sigma->0) =      -50.13130442
 
 d Force = 0.7763273E-02[ 0.239E-03, 0.153E-01]  d Energy = 0.7610118E-02 0.153E-03
 d Force =-0.2043048E+00[-0.236E+00,-0.172E+00]  d Ewald  =-0.2042824E+00-0.224E-04


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


    POTLOK:  cpu time    0.0548: real time    0.0548


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




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


    WAVPRE:  cpu time    0.0105: real time    0.0105
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0470: real time    0.0470
     LOOP+:  cpu time    6.8513: real time    6.8536


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


    POTLOK:  cpu time    0.0523: real time    0.0523
    SETDIJ:  cpu time    0.0062: real time    0.0062
     EDDAV:  cpu time    1.1168: real time    1.1170
       DOS:  cpu time    0.0026: real time    0.0026
    CHARGE:  cpu time    0.0981: real time    0.0981
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.2772: real time    1.2774

 eigenvalue-minimisations  :  1494
 total energy-change (2. order) :-0.9714446E-02  (-0.4627342E+00)
 number of electron      32.0000006 magnetization 
 augmentation part        0.7837594 magnetization 

 Broyden mixing:
  rms(total) = 0.56390E-01    rms(broyden)= 0.56367E-01
  rms(prec ) = 0.11782E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.70334813
  -Hartree energ DENC   =       -71.33103152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.53878243
  PAW double counting   =      3699.63121512    -3705.26911077
  entropy T*S    EENTRO =        -0.01288798
  eigenvalues    EBANDS =       124.26703485
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.14326668 eV

  energy without entropy =      -50.13037870  energy(sigma->0) =      -50.13682269


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0507
    SETDIJ:  cpu time    0.0060: real time    0.0060
     EDDAV:  cpu time    1.3231: real time    1.3239
       DOS:  cpu time    0.0025: real time    0.0025
    CHARGE:  cpu time    0.1093: real time    0.1095
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.4929: real time    1.4938

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2460788E-03  (-0.7311652E-02)
 number of electron      32.0000006 magnetization 
 augmentation part        0.7843697 magnetization 

 Broyden mixing:
  rms(total) = 0.30237E-01    rms(broyden)= 0.30235E-01
  rms(prec ) = 0.61478E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6008
  1.6008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.70334813
  -Hartree energ DENC   =       -71.13712732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.52647620
  PAW double counting   =      3704.91182725    -3710.54584574
  entropy T*S    EENTRO =        -0.01250753
  eigenvalues    EBANDS =       124.08142536
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.14302060 eV

  energy without entropy =      -50.13051307  energy(sigma->0) =      -50.13676684


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.0576
    SETDIJ:  cpu time    0.0064: real time    0.0065
     EDDAV:  cpu time    1.1915: real time    1.1933
       DOS:  cpu time    0.0025: real time    0.0025
    CHARGE:  cpu time    0.0929: real time    0.0931
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.3516: real time    1.3539

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) : 0.2251295E-02  (-0.5435135E-03)
 number of electron      32.0000006 magnetization 
 augmentation part        0.7846367 magnetization 

 Broyden mixing:
  rms(total) = 0.51273E-02    rms(broyden)= 0.51262E-02
  rms(prec ) = 0.78376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5127
  1.1016  1.9238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.70334813
  -Hartree energ DENC   =       -71.04721017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.52278863
  PAW double counting   =      3694.49761359    -3700.13131239
  entropy T*S    EENTRO =        -0.01195958
  eigenvalues    EBANDS =       123.99657942
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.14076931 eV

  energy without entropy =      -50.12880973  energy(sigma->0) =      -50.13478952


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0463
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.0732: real time    1.0737
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.0928: real time    0.0928
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2214: real time    1.2219

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.5075016E-04  (-0.5855752E-04)
 number of electron      32.0000006 magnetization 
 augmentation part        0.7845786 magnetization 

 Broyden mixing:
  rms(total) = 0.35530E-02    rms(broyden)= 0.35529E-02
  rms(prec ) = 0.47518E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6456
  1.0198  2.0895  1.8276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.70334813
  -Hartree energ DENC   =       -71.07561036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.52508814
  PAW double counting   =      3692.51199791    -3698.14664184
  entropy T*S    EENTRO =        -0.01198644
  eigenvalues    EBANDS =       124.02360134
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.14082006 eV

  energy without entropy =      -50.12883362  energy(sigma->0) =      -50.13482684


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0456
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.1510: real time    1.1512
       DOS:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2047: real time    1.2049

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.7446863E-06  (-0.9481182E-06)
 number of electron      32.0000006 magnetization 
 augmentation part        0.7845786 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.70334813
  -Hartree energ DENC   =       -71.09810413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.52694800
  PAW double counting   =      3689.55245858    -3695.18791679
  entropy T*S    EENTRO =        -0.01200263
  eigenvalues    EBANDS =       124.04506498
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.14082080 eV

  energy without entropy =      -50.12881817  energy(sigma->0) =      -50.13481949


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9839       2 -41.9839       3 -41.9839       4 -41.9839       5 -41.9839
       6 -41.9839       7 -41.9839       8 -41.9839
 
 
 
 E-fermi :  17.2671     XC(G=0): -14.8055     alpha+bet :-22.8049

 Fermi energy:        17.2671401835

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0505      2.00000
      2      -5.7515      2.00000
      3      -1.7868      2.00000
      4      -1.6816      2.00000
      5       1.4672      2.00000
      6       1.9853      2.00000
      7       3.0177      2.00000
      8       3.3799      2.00000
      9       4.0782      2.00000
     10       6.9458      2.00000
     11       7.3596      2.00000
     12       7.7269      2.00000
     13       8.2341      2.00000
     14       8.5460      2.00000
     15      13.0584      2.00000
     16      17.4490      0.01013
     17      18.2578      0.00000
     18      18.2926      0.00000
     19      19.1130      0.00000
     20      19.8532      0.00000
     21      20.3836      0.00000
     22      20.9468      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1699      2.00000
      2      -4.4507      2.00000
      3      -3.9698      2.00000
      4      -1.3203      2.00000
      5       0.2947      2.00000
      6       1.3655      2.00000
      7       2.2443      2.00000
      8       2.4423      2.00000
      9       4.6568      2.00000
     10       4.7060      2.00000
     11       5.6401      2.00000
     12       5.9809      2.00000
     13       6.2810      2.00000
     14      11.4651      2.00000
     15      14.3219      2.00000
     16      14.6801      2.00000
     17      19.0539      0.00000
     18      19.2451      0.00000
     19      21.6798      0.00000
     20      23.3716      0.00000
     21      23.3843      0.00000
     22      24.0902      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.4012      2.00000
      2      -5.2573      2.00000
      3      -3.9450      2.00000
      4      -2.7860      2.00000
      5      -0.0577      2.00000
      6       0.2318      2.00000
      7       2.5582      2.00000
      8       4.0690      2.00000
      9       4.4847      2.00000
     10       4.5160      2.00000
     11       6.2130      2.00000
     12       8.4110      2.00000
     13       8.9014      2.00000
     14       9.4277      2.00000
     15      13.6841      2.00000
     16      15.8707      2.00000
     17      16.5104      2.00000
     18      17.8555      0.00000
     19      21.2700      0.00000
     20      22.0969      0.00000
     21      23.1949      0.00000
     22      24.1733      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7944      2.00000
      2      -5.2546      2.00000
      3      -3.7489      2.00000
      4      -1.6751      2.00000
      5       0.1230      2.00000
      6       2.2281      2.00000
      7       4.0249      2.00000
      8       4.2837      2.00000
      9       5.0317      2.00000
     10       5.0387      2.00000
     11       8.1971      2.00000
     12       8.5767      2.00000
     13       9.2097      2.00000
     14      10.2409      2.00000
     15      13.5585      2.00000
     16      15.3577      2.00000
     17      16.6229      2.00000
     18      18.1141      0.00000
     19      19.3837      0.00000
     20      19.4807      0.00000
     21      19.6307      0.00000
     22      21.3392      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8872      2.00000
      2      -6.0769      2.00000
      3      -4.9565      2.00000
      4      -0.8837      2.00000
      5      -0.3958      2.00000
      6       1.9194      2.00000
      7       2.0280      2.00000
      8       5.6184      2.00000
      9       6.3782      2.00000
     10       6.8500      2.00000
     11       6.9392      2.00000
     12       7.1661      2.00000
     13       8.7467      2.00000
     14      10.2014      2.00000
     15      15.3917      2.00000
     16      17.2418      1.27952
     17      17.5088      0.00063
     18      18.8105      0.00000
     19      19.2802      0.00000
     20      21.2377      0.00000
     21      21.4565      0.00000
     22      22.3477      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5922      2.00000
      2      -5.0556      2.00000
      3      -2.5370      2.00000
      4      -2.5203      2.00000
      5      -1.1684      2.00000
      6       1.5657      2.00000
      7       2.2633      2.00000
      8       2.7996      2.00000
      9       3.8322      2.00000
     10       3.8887      2.00000
     11       5.1882      2.00000
     12       5.4491      2.00000
     13       8.9672      2.00000
     14       9.4953      2.00000
     15      16.9485      1.99999
     16      19.8341      0.00000
     17      19.9184      0.00000
     18      20.9394      0.00000
     19      21.6298      0.00000
     20      22.1974      0.00000
     21      22.5057      0.00000
     22      23.3070      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.9418      2.00000
      2      -6.1153      2.00000
      3      -5.3488      2.00000
      4      -0.8120      2.00000
      5      -0.4302      2.00000
      6      -0.1887      2.00000
      7       1.8714      2.00000
      8       2.4154      2.00000
      9       3.1760      2.00000
     10       4.5222      2.00000
     11       7.2127      2.00000
     12       7.9104      2.00000
     13       8.1509      2.00000
     14      12.0658      2.00000
     15      15.6496      2.00000
     16      16.4160      2.00000
     17      19.0819      0.00000
     18      20.2462      0.00000
     19      21.1826      0.00000
     20      21.9164      0.00000
     21      24.0259      0.00000
     22      24.1550      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0642      2.00000
      2      -7.5354      2.00000
      3      -3.8452      2.00000
      4      -1.8294      2.00000
      5      -0.4865      2.00000
      6       0.1439      2.00000
      7       2.4157      2.00000
      8       4.4424      2.00000
      9       6.2566      2.00000
     10       8.1120      2.00000
     11       9.2210      2.00000
     12      10.0999      2.00000
     13      10.2351      2.00000
     14      11.4868      2.00000
     15      12.8973      2.00000
     16      13.7476      2.00000
     17      17.6007      0.00000
     18      17.7586      0.00000
     19      17.9340      0.00000
     20      21.2337      0.00000
     21      21.6275      0.00000
     22      23.3430      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1379      2.00000
      2      -7.3402      2.00000
      3      -3.3932      2.00000
      4      -3.0027      2.00000
      5      -0.3715      2.00000
      6       0.0894      2.00000
      7       3.0331      2.00000
      8       5.6229      2.00000
      9       6.2302      2.00000
     10       6.9674      2.00000
     11       9.1776      2.00000
     12      10.1601      2.00000
     13      10.4411      2.00000
     14      10.6735      2.00000
     15      13.4027      2.00000
     16      13.6416      2.00000
     17      17.3215      0.44219
     18      18.4428      0.00000
     19      18.5524      0.00000
     20      20.2674      0.00000
     21      21.8914      0.00000
     22      22.8844      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6674      2.00000
      2      -6.1309      2.00000
      3      -5.6775      2.00000
      4      -1.4723      2.00000
      5      -0.8153      2.00000
      6       0.9002      2.00000
      7       2.5039      2.00000
      8       3.0408      2.00000
      9       3.1544      2.00000
     10       3.3722      2.00000
     11       7.4117      2.00000
     12       7.5207      2.00000
     13       8.6238      2.00000
     14      11.3549      2.00000
     15      15.4380      2.00000
     16      17.4836      0.00221
     17      19.7963      0.00000
     18      19.8741      0.00000
     19      21.2520      0.00000
     20      21.2605      0.00000
     21      22.1015      0.00000
     22      22.5954      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7818      2.00000
      2      -4.3603      2.00000
      3      -2.4581      2.00000
      4      -2.2601      2.00000
      5      -1.1011      2.00000
      6       0.5481      2.00000
      7       0.8307      2.00000
      8       2.4173      2.00000
      9       3.3446      2.00000
     10       5.5259      2.00000
     11       5.6991      2.00000
     12       5.7292      2.00000
     13       9.0623      2.00000
     14       9.9909      2.00000
     15      17.9901      0.00000
     16      19.2781      0.00000
     17      19.9952      0.00000
     18      20.8010      0.00000
     19      20.9357      0.00000
     20      22.5900      0.00000
     21      22.6192      0.00000
     22      22.6657      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0154      2.00000
      2      -5.9427      2.00000
      3      -4.0859      2.00000
      4      -1.7956      2.00000
      5      -1.1736      2.00000
      6       1.9923      2.00000
      7       2.7979      2.00000
      8       4.9337      2.00000
      9       5.7522      2.00000
     10       6.5741      2.00000
     11       6.9603      2.00000
     12       8.5457      2.00000
     13       8.8338      2.00000
     14      10.8263      2.00000
     15      17.0112      1.99970
     16      17.2300      1.40084
     17      17.3313      0.36448
     18      17.7126      0.00000
     19      20.0334      0.00000
     20      20.4980      0.00000
     21      20.5354      0.00000
     22      22.0901      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8017      2.00000
      2      -5.2280      2.00000
      3      -3.4897      2.00000
      4      -1.6949      2.00000
      5      -0.5277      2.00000
      6       1.8290      2.00000
      7       3.8221      2.00000
      8       4.8784      2.00000
      9       5.0559      2.00000
     10       6.2159      2.00000
     11       7.5217      2.00000
     12       8.8418      2.00000
     13       9.5428      2.00000
     14       9.8817      2.00000
     15      13.9067      2.00000
     16      15.3496      2.00000
     17      16.6831      2.00000
     18      17.8873      0.00000
     19      18.3513      0.00000
     20      18.6847      0.00000
     21      20.0537      0.00000
     22      21.8364      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3529      2.00000
      2      -5.4572      2.00000
      3      -3.5426      2.00000
      4      -3.1934      2.00000
      5       0.4069      2.00000
      6       0.8312      2.00000
      7       1.2539      2.00000
      8       3.5913      2.00000
      9       3.7491      2.00000
     10       5.9507      2.00000
     11       7.6147      2.00000
     12       8.5324      2.00000
     13       8.5569      2.00000
     14       8.5995      2.00000
     15      13.8130      2.00000
     16      15.7018      2.00000
     17      16.5976      2.00000
     18      17.7285      0.00000
     19      21.3440      0.00000
     20      21.3620      0.00000
     21      23.1376      0.00000
     22      23.2062      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2867      2.00000
      2      -3.8506      2.00000
      3      -3.5843      2.00000
      4      -1.8892      2.00000
      5      -0.3418      2.00000
      6       1.1677      2.00000
      7       2.1420      2.00000
      8       2.6877      2.00000
      9       3.1136      2.00000
     10       5.4486      2.00000
     11       6.1343      2.00000
     12       6.2304      2.00000
     13       7.7527      2.00000
     14      10.0281      2.00000
     15      14.5755      2.00000
     16      15.1417      2.00000
     17      19.9302      0.00000
     18      20.9858      0.00000
     19      21.2657      0.00000
     20      21.9949      0.00000
     21      22.1328      0.00000
     22      23.9581      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1108      2.00000
      2      -5.3244      2.00000
      3      -2.3093      2.00000
      4      -1.5020      2.00000
      5       1.1493      2.00000
      6       2.1564      2.00000
      7       2.6032      2.00000
      8       3.2398      2.00000
      9       4.8243      2.00000
     10       6.3699      2.00000
     11       6.6020      2.00000
     12       6.9555      2.00000
     13       9.5969      2.00000
     14       9.7645      2.00000
     15      13.9942      2.00000
     16      16.1302      2.00000
     17      17.9956      0.00000
     18      18.3018      0.00000
     19      19.0755      0.00000
     20      19.2004      0.00000
     21      21.3392      0.00000
     22      21.3994      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0483      2.00000
      2      -8.4268      2.00000
      3      -1.0292      2.00000
      4       1.1142      2.00000
      5       1.8559      2.00000
      6       2.0158      2.00000
      7       2.3172      2.00000
      8       4.2134      2.00000
      9       4.2853      2.00000
     10       5.2264      2.00000
     11       5.7328      2.00000
     12       6.6595      2.00000
     13       8.3947      2.00000
     14       8.4457      2.00000
     15      14.3558      2.00000
     16      19.1797      0.00000
     17      19.4625      0.00000
     18      19.4796      0.00000
     19      19.6109      0.00000
     20      19.9300      0.00000
     21      20.5276      0.00000
     22      20.7076      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1294      2.00000
      2      -6.8144      2.00000
      3      -3.2551      2.00000
      4      -1.1492      2.00000
      5      -0.5022      2.00000
      6       2.2319      2.00000
      7       2.5918      2.00000
      8       3.0662      2.00000
      9       3.1302      2.00000
     10       4.8685      2.00000
     11       4.8780      2.00000
     12       6.4813      2.00000
     13       8.3253      2.00000
     14      12.5828      2.00000
     15      15.4366      2.00000
     16      15.6092      2.00000
     17      16.6286      2.00000
     18      18.1028      0.00000
     19      21.3579      0.00000
     20      22.1767      0.00000
     21      23.6967      0.00000
     22      24.0314      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5284      2.00000
      2      -5.4966      2.00000
      3      -4.2495      2.00000
      4      -4.1201      2.00000
      5      -1.3655      2.00000
      6       0.2415      2.00000
      7       2.9949      2.00000
      8       4.2623      2.00000
      9       6.0108      2.00000
     10       6.3988      2.00000
     11       7.0690      2.00000
     12       8.4472      2.00000
     13       9.2133      2.00000
     14      10.7434      2.00000
     15      11.3765      2.00000
     16      12.6181      2.00000
     17      18.2143      0.00000
     18      19.0991      0.00000
     19      21.1383      0.00000
     20      22.1925      0.00000
     21      22.5539      0.00000
     22      22.9582      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8462      2.00000
      2      -8.0028      2.00000
      3      -3.1828      2.00000
      4      -0.7455      2.00000
      5       2.2221      2.00000
      6       2.4129      2.00000
      7       3.1098      2.00000
      8       4.7935      2.00000
      9       4.8709      2.00000
     10       6.0057      2.00000
     11       6.0590      2.00000
     12       7.7234      2.00000
     13       8.2386      2.00000
     14      10.6120      2.00000
     15      14.9704      2.00000
     16      15.9947      2.00000
     17      17.2492      1.20049
     18      17.4509      0.00937
     19      18.1907      0.00000
     20      18.9792      0.00000
     21      22.3199      0.00000
     22      22.7115      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8283      2.00000
      2      -7.5017      2.00000
      3      -5.3064      2.00000
      4      -3.0243      2.00000
      5       1.1867      2.00000
      6       3.9223      2.00000
      7       4.5167      2.00000
      8       5.3237      2.00000
      9       5.9821      2.00000
     10       6.5186      2.00000
     11       7.0991      2.00000
     12       7.4015      2.00000
     13       7.7418      2.00000
     14       8.7413      2.00000
     15      14.6220      2.00000
     16      16.8772      2.00000
     17      17.8260      0.00000
     18      17.9730      0.00000
     19      19.0789      0.00000
     20      22.2407      0.00000
     21      22.6957      0.00000
     22      22.9758      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.5010      2.00000
      2      -6.6121      2.00000
      3      -2.7518      2.00000
      4      -1.7455      2.00000
      5      -0.6841      2.00000
      6      -0.3572      2.00000
      7       0.6889      2.00000
      8       1.6274      2.00000
      9       5.2032      2.00000
     10       5.3738      2.00000
     11       6.3974      2.00000
     12       6.7850      2.00000
     13      10.5982      2.00000
     14      10.9979      2.00000
     15      15.2537      2.00000
     16      17.0146      1.99965
     17      18.7023      0.00000
     18      20.2939      0.00000
     19      21.3738      0.00000
     20      21.4816      0.00000
     21      22.1091      0.00000
     22      22.2684      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.4363      2.00000
      2      -5.1967      2.00000
      3      -4.6012      2.00000
      4      -3.4427      2.00000
      5      -2.6559      2.00000
      6      -2.3729      2.00000
      7       3.9166      2.00000
      8       4.6375      2.00000
      9       5.3384      2.00000
     10       5.8352      2.00000
     11       7.0839      2.00000
     12       7.1787      2.00000
     13       9.2514      2.00000
     14      12.2255      2.00000
     15      15.3905      2.00000
     16      16.5617      2.00000
     17      16.9651      1.99998
     18      18.5708      0.00000
     19      19.4031      0.00000
     20      21.4460      0.00000
     21      21.4804      0.00000
     22      21.9379      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0613      2.00000
      2      -6.8276      2.00000
      3      -6.4986      2.00000
      4      -4.3091      2.00000
      5       1.2674      2.00000
      6       2.3880      2.00000
      7       4.0606      2.00000
      8       4.8787      2.00000
      9       7.0872      2.00000
     10       7.3599      2.00000
     11       8.2748      2.00000
     12       8.3119      2.00000
     13      10.9996      2.00000
     14      12.0652      2.00000
     15      12.1387      2.00000
     16      12.9138      2.00000
     17      17.2587      1.09542
     18      17.5447      0.00009
     19      18.4855      0.00000
     20      19.7175      0.00000
     21      22.2483      0.00000
     22      23.1786      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2782      2.00000
      2      -6.2457      2.00000
      3      -6.1512      2.00000
      4      -5.2607      2.00000
      5       0.9234      2.00000
      6       3.3389      2.00000
      7       3.5838      2.00000
      8       6.1249      2.00000
      9       6.9631      2.00000
     10       7.1113      2.00000
     11       7.4633      2.00000
     12       8.7747      2.00000
     13      10.8015      2.00000
     14      11.0945      2.00000
     15      12.2974      2.00000
     16      13.5197      2.00000
     17      17.3073      0.56965
     18      18.0897      0.00000
     19      18.6238      0.00000
     20      18.7866      0.00000
     21      22.1118      0.00000
     22      22.4084      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.7184      2.00000
      2      -5.5846      2.00000
      3      -5.2356      2.00000
      4      -3.4035      2.00000
      5      -3.0998      2.00000
      6      -1.6783      2.00000
      7       3.8722      2.00000
      8       5.2831      2.00000
      9       5.4635      2.00000
     10       5.6180      2.00000
     11       6.4784      2.00000
     12       8.1949      2.00000
     13       8.7673      2.00000
     14      11.0379      2.00000
     15      15.6235      2.00000
     16      17.9587      0.00000
     17      17.9654      0.00000
     18      18.1445      0.00000
     19      18.4883      0.00000
     20      20.3732      0.00000
     21      21.1401      0.00000
     22      21.8718      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0802      2.00000
      2      -5.6113      2.00000
      3      -2.3579      2.00000
      4      -1.5907      2.00000
      5      -1.4050      2.00000
      6      -0.5478      2.00000
      7       0.3843      2.00000
      8       1.3767      2.00000
      9       3.6702      2.00000
     10       6.1513      2.00000
     11       7.1767      2.00000
     12       7.2869      2.00000
     13      10.8155      2.00000
     14      11.6151      2.00000
     15      15.5728      2.00000
     16      17.7081      0.00000
     17      18.7403      0.00000
     18      19.9138      0.00000
     19      20.5969      0.00000
     20      21.1297      0.00000
     21      21.1688      0.00000
     22      22.0206      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2122      2.00000
      2      -6.8653      2.00000
      3      -4.9119      2.00000
      4      -3.6496      2.00000
      5       1.3064      2.00000
      6       2.8459      2.00000
      7       3.8385      2.00000
      8       5.7441      2.00000
      9       6.3291      2.00000
     10       6.4570      2.00000
     11       7.4032      2.00000
     12       7.6454      2.00000
     13       7.9633      2.00000
     14       9.3324      2.00000
     15      15.5064      2.00000
     16      16.9294      2.00000
     17      17.2035      1.63154
     18      17.9582      0.00000
     19      20.1028      0.00000
     20      21.1948      0.00000
     21      21.7043      0.00000
     22      23.3966      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8668      2.00000
      2      -7.9753      2.00000
      3      -2.4193      2.00000
      4      -1.9177      2.00000
      5       1.8654      2.00000
      6       2.3599      2.00000
      7       3.8167      2.00000
      8       4.4221      2.00000
      9       5.5663      2.00000
     10       5.6817      2.00000
     11       6.5310      2.00000
     12       7.7309      2.00000
     13       8.4171      2.00000
     14      10.3247      2.00000
     15      15.8392      2.00000
     16      16.0297      2.00000
     17      17.0738      1.99376
     18      17.5230      0.00030
     19      17.8987      0.00000
     20      19.1260      0.00000
     21      20.1172      0.00000
     22      21.2076      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3783      2.00000
      2      -5.7650      2.00000
      3      -4.8973      2.00000
      4      -3.0287      2.00000
      5      -1.0447      2.00000
      6      -0.7511      2.00000
      7       2.6629      2.00000
      8       5.6000      2.00000
      9       5.8105      2.00000
     10       6.1695      2.00000
     11       7.6073      2.00000
     12       8.2004      2.00000
     13       9.3123      2.00000
     14       9.7136      2.00000
     15      11.2410      2.00000
     16      13.6845      2.00000
     17      19.2933      0.00000
     18      19.5073      0.00000
     19      19.5904      0.00000
     20      20.7333      0.00000
     21      20.9315      0.00000
     22      22.0647      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4852      2.00000
      2      -6.1996      2.00000
      3      -2.8776      2.00000
      4      -1.8474      2.00000
      5      -0.0089      2.00000
      6       0.9557      2.00000
      7       2.0309      2.00000
      8       3.4466      2.00000
      9       4.0357      2.00000
     10       4.2448      2.00000
     11       4.4778      2.00000
     12       7.9275      2.00000
     13       9.7351      2.00000
     14      10.0646      2.00000
     15      15.2414      2.00000
     16      17.5463      0.00008
     17      18.0648      0.00000
     18      18.7860      0.00000
     19      20.6274      0.00000
     20      20.8866      0.00000
     21      21.2374      0.00000
     22      23.8632      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2301      2.00000
      2      -8.1220      2.00000
      3      -0.5148      2.00000
      4       0.3983      2.00000
      5       1.4356      2.00000
      6       1.5725      2.00000
      7       2.8705      2.00000
      8       4.2691      2.00000
      9       4.5296      2.00000
     10       4.8285      2.00000
     11       5.1172      2.00000
     12       7.4426      2.00000
     13       7.7015      2.00000
     14       9.8467      2.00000
     15      16.6120      2.00000
     16      16.8148      2.00000
     17      17.8569      0.00000
     18      18.4162      0.00000
     19      19.7448      0.00000
     20      20.4104      0.00000
     21      21.2792      0.00000
     22      22.2596      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
  9.238  12.262   0.001   0.000   0.001  -0.005  -0.000  -0.002
 12.262  16.275   0.002   0.000   0.001  -0.006  -0.001  -0.003
  0.001   0.002  -3.478  -0.001   0.001   6.804   0.002  -0.001
  0.000   0.000  -0.001  -3.473  -0.002   0.002   6.795   0.004
  0.001   0.001   0.001  -0.002  -3.476  -0.001   0.004   6.801
 -0.005  -0.006   6.804   0.002  -0.001 -15.395  -0.003   0.002
 -0.000  -0.001   0.002   6.795   0.004  -0.003 -15.378  -0.008
 -0.002  -0.003  -0.001   0.004   6.801   0.002  -0.008 -15.387
 total augmentation occupancy for first ion, spin component:           1
  8.822  -4.241   0.022  -0.099   0.032   0.017  -0.003   0.005
 -4.241   2.244  -0.033   0.058  -0.025  -0.014  -0.002  -0.003
  0.022  -0.033   1.690   0.057   0.002   0.158   0.015  -0.000
 -0.099   0.058   0.057   1.524  -0.013   0.015   0.110   0.007
  0.032  -0.025   0.002  -0.013   1.778  -0.000   0.007   0.166
  0.017  -0.014   0.158   0.015  -0.000   0.018   0.001  -0.000
 -0.003  -0.002   0.015   0.110   0.007   0.001   0.014   0.001
  0.005  -0.003  -0.000   0.007   0.166  -0.000   0.001   0.018


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


    CHARGE:  cpu time    0.1084: real time    0.1086
    FORLOC:  cpu time    0.0042: real time    0.0042
    FORNL :  cpu time    0.2519: real time    0.2519
    STRESS:  cpu time    0.4121: real time    0.4123
    FORCOR:  cpu time    0.0489: real time    0.0489
    FORHAR:  cpu time    0.0132: real time    0.0132
    MIXING:  cpu time    0.0010: real time    0.0010
    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   149.53378   149.53378   149.53378
  Ewald    -513.65356  -476.61247  -552.43954   -28.60285     7.08056    49.71573
  Hartree    12.71126    27.86635    30.51545    -8.65656    -5.99006     9.90485
  E(xc)    -126.83258  -126.69533  -126.72985    -0.05471    -0.05063     0.29312
  Local      -3.69608   -49.77532     9.14599    33.79550     1.11423   -51.37701
  n-local   -25.14174   -25.18649   -35.37090     0.56157     2.88761     0.91968
  augment    -3.21023    -3.23912    -3.07893     0.01678    -0.03291    -0.05770
  Kinetic   521.55499   527.61453   611.45386    -0.48147   -26.63738   -12.29194
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.26583    23.50591    83.02985    -3.42174   -21.62858    -2.89326
  in kB     513.38456  1071.16603  3783.67612  -155.92902  -985.61587  -131.84624
  external pressure =     1789.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.484E+01 0.972E+01 0.843E+00   -.554E+01 -.111E+02 -.105E+01   0.524E+00 0.172E+01 0.688E-01   0.953E-03 0.180E-02 0.650E-03
   -.484E+01 -.972E+01 -.843E+00   0.554E+01 0.111E+02 0.105E+01   -.524E+00 -.172E+01 -.688E-01   -.953E-03 -.180E-02 -.650E-03
   0.484E+01 0.972E+01 0.843E+00   -.554E+01 -.111E+02 -.105E+01   0.524E+00 0.172E+01 0.688E-01   0.953E-03 0.180E-02 0.650E-03
   -.484E+01 -.972E+01 -.843E+00   0.554E+01 0.111E+02 0.105E+01   -.524E+00 -.172E+01 -.688E-01   -.953E-03 -.180E-02 -.650E-03
   0.484E+01 0.972E+01 0.843E+00   -.554E+01 -.111E+02 -.105E+01   0.524E+00 0.172E+01 0.688E-01   0.953E-03 0.180E-02 0.650E-03
   -.484E+01 -.972E+01 -.843E+00   0.554E+01 0.111E+02 0.105E+01   -.524E+00 -.172E+01 -.688E-01   -.953E-03 -.180E-02 -.650E-03
   0.484E+01 0.972E+01 0.843E+00   -.554E+01 -.111E+02 -.105E+01   0.524E+00 0.172E+01 0.688E-01   0.953E-03 0.180E-02 0.650E-03
   -.484E+01 -.972E+01 -.843E+00   0.554E+01 0.111E+02 0.105E+01   -.524E+00 -.172E+01 -.688E-01   -.953E-03 -.180E-02 -.650E-03
 -----------------------------------------------------------------------------------------------
   -.971E-12 0.107E-11 -.561E-13   -.195E-13 0.533E-14 -.822E-14   0.222E-15 0.155E-14 0.555E-16   0.615E-14 -.742E-15 -.346E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.81836     -2.04142     -1.42520        -0.180020      0.298405     -0.136982
      2.17249     -2.48675     -1.67274         0.180020     -0.298405      0.136982
      2.09961     -0.64890      0.49551        -0.180020      0.298405     -0.136982
      3.45375     -1.09423      0.24797         0.180020     -0.298405      0.136982
      1.65206      0.24360     -1.03625        -0.180020      0.298405     -0.136982
      3.00619     -0.20173     -1.28379         0.180020     -0.298405      0.136982
      3.28367     -1.64616     -1.27858        -0.180020      0.298405     -0.136982
      4.63781     -2.09149     -1.52612         0.180020     -0.298405      0.136982
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.14082080 eV

  energy  without entropy=      -50.12881817  energy(sigma->0) =      -50.13481949
 
 d Force = 0.1653367E-01[ 0.909E-02, 0.240E-01]  d Energy = 0.7268835E-02 0.926E-02
 d Force = 0.8950322E+00[ 0.735E+00, 0.106E+01]  d Ewald  = 0.8934066E+00 0.163E-02


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


    POTLOK:  cpu time    0.0562: real time    0.0562


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.007269  1 .order   -0.016534   -0.023981   -0.009086
  (g-gl).g = 0.647E-01      g.g   = 0.354E-01  gl.gl    = 0.128E+00
 g(Force)  = 0.354E-01   g(Stress)= 0.000E+00 ortho     =-0.131E-02
 gamma     =   0.50470
 trial     =   0.69015
 opt step  =   1.11111  (harmonic =   1.11111) maximal distance =0.02226403
 next E    =   -50.152857   (d E  =  -0.01930)


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


    WAVPRE:  cpu time    0.0097: real time    0.0097
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0416: real time    0.0416
     LOOP+:  cpu time    7.5065: real time    7.5110


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


    POTLOK:  cpu time    0.0458: real time    0.0458
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0890: real time    1.0900
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0988: real time    0.0988
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2425: real time    1.2434

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) :-0.1229656E-01  (-0.1681685E+00)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7815710 magnetization 

 Broyden mixing:
  rms(total) = 0.39704E-01    rms(broyden)= 0.39689E-01
  rms(prec ) = 0.84361E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.09452372
  -Hartree energ DENC   =       -70.78823004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51422561
  PAW double counting   =      3689.26006397    -3694.89543763
  entropy T*S    EENTRO =        -0.00567063
  eigenvalues    EBANDS =       124.12037651
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15311661 eV

  energy without entropy =      -50.14744598  energy(sigma->0) =      -50.15028130


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0495
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    1.2685: real time    1.2687
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.0998: real time    0.0998
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    1.4282: real time    1.4283

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) : 0.1232416E-02  (-0.2686083E-02)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7818486 magnetization 

 Broyden mixing:
  rms(total) = 0.21115E-01    rms(broyden)= 0.21114E-01
  rms(prec ) = 0.44243E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7840
  1.7840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.09452372
  -Hartree energ DENC   =       -70.62135386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50324738
  PAW double counting   =      3691.58486112    -3697.21707114
  entropy T*S    EENTRO =        -0.00607760
  eigenvalues    EBANDS =       123.96295432
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15188420 eV

  energy without entropy =      -50.14580659  energy(sigma->0) =      -50.14884540


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0502
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    1.0847: real time    1.0857
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.0775: real time    0.0777
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2222: real time    1.2233

 eigenvalue-minimisations  :  1678
 total energy-change (2. order) : 0.1224216E-02  (-0.3175546E-03)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7820221 magnetization 

 Broyden mixing:
  rms(total) = 0.28366E-02    rms(broyden)= 0.28356E-02
  rms(prec ) = 0.44528E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5271
  1.0951  1.9592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.09452372
  -Hartree energ DENC   =       -70.49184850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49562572
  PAW double counting   =      3686.03917551    -3691.66983039
  entropy T*S    EENTRO =        -0.00656185
  eigenvalues    EBANDS =       123.84122394
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15065998 eV

  energy without entropy =      -50.14409813  energy(sigma->0) =      -50.14737906


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0547: real time    0.0548
    SETDIJ:  cpu time    0.0066: real time    0.0066
     EDDAV:  cpu time    0.8389: real time    0.8398
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.9612: real time    0.9621

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) :-0.2973697E-04  (-0.3408202E-04)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7819857 magnetization 

 Broyden mixing:
  rms(total) = 0.22434E-02    rms(broyden)= 0.22433E-02
  rms(prec ) = 0.29781E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4886
  1.0284  1.9562  1.4813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.09452372
  -Hartree energ DENC   =       -70.50401158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49657908
  PAW double counting   =      3684.99348972    -3690.62478828
  entropy T*S    EENTRO =        -0.00653668
  eigenvalues    EBANDS =       123.85302243
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15068972 eV

  energy without entropy =      -50.14415304  energy(sigma->0) =      -50.14742138


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0326: real time    0.0326
    SETDIJ:  cpu time    0.0039: real time    0.0039
     EDDAV:  cpu time    0.7610: real time    0.7610
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0653: real time    0.0653
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.8649: real time    0.8649

 eigenvalue-minimisations  :  1706
 total energy-change (2. order) :-0.1066413E-05  (-0.3849870E-06)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7819664 magnetization 

 Broyden mixing:
  rms(total) = 0.48330E-03    rms(broyden)= 0.48329E-03
  rms(prec ) = 0.66973E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6111
  2.5070  1.8271  1.1198  0.9907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.09452372
  -Hartree energ DENC   =       -70.50978555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49708902
  PAW double counting   =      3683.23641828    -3688.86828860
  entropy T*S    EENTRO =        -0.00652620
  eigenvalues    EBANDS =       123.85884668
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15069079 eV

  energy without entropy =      -50.14416459  energy(sigma->0) =      -50.14742769


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0352
    SETDIJ:  cpu time    0.0041: real time    0.0041
     EDDAV:  cpu time    0.5206: real time    0.5207
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.5607: real time    0.5607

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3262955E-06  (-0.3556869E-07)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7819664 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.09452372
  -Hartree energ DENC   =       -70.50911706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49706055
  PAW double counting   =      3682.81769979    -3688.44963059
  entropy T*S    EENTRO =        -0.00652803
  eigenvalues    EBANDS =       123.85826864
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15069111 eV

  energy without entropy =      -50.14416309  energy(sigma->0) =      -50.14742710


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0003       2 -42.0003       3 -42.0003       4 -42.0003       5 -42.0003
       6 -42.0003       7 -42.0003       8 -42.0003
 
 
 
 E-fermi :  17.2471     XC(G=0): -14.8105     alpha+bet :-22.8049

 Fermi energy:        17.2471366599

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0467      2.00000
      2      -5.7413      2.00000
      3      -1.7664      2.00000
      4      -1.6698      2.00000
      5       1.4871      2.00000
      6       2.0477      2.00000
      7       2.9592      2.00000
      8       3.3799      2.00000
      9       4.0847      2.00000
     10       6.9137      2.00000
     11       7.3265      2.00000
     12       7.5570      2.00000
     13       8.3338      2.00000
     14       8.5585      2.00000
     15      12.9023      2.00000
     16      17.4494      0.00423
     17      18.2213      0.00000
     18      18.4452      0.00000
     19      19.1983      0.00000
     20      19.6351      0.00000
     21      20.3232      0.00000
     22      20.8224      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1644      2.00000
      2      -4.4178      2.00000
      3      -3.9551      2.00000
      4      -1.3735      2.00000
      5       0.3424      2.00000
      6       1.3648      2.00000
      7       2.2300      2.00000
      8       2.4519      2.00000
      9       4.6136      2.00000
     10       4.6177      2.00000
     11       5.5917      2.00000
     12       6.0278      2.00000
     13       6.2916      2.00000
     14      11.5038      2.00000
     15      14.2680      2.00000
     16      14.7141      2.00000
     17      19.0346      0.00000
     18      19.4021      0.00000
     19      21.5809      0.00000
     20      23.2377      0.00000
     21      23.2903      0.00000
     22      24.0306      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3949      2.00000
      2      -5.2439      2.00000
      3      -3.9158      2.00000
      4      -2.7738      2.00000
      5      -0.0132      2.00000
      6       0.1554      2.00000
      7       2.5057      2.00000
      8       3.9837      2.00000
      9       4.5138      2.00000
     10       4.5437      2.00000
     11       6.1229      2.00000
     12       8.4343      2.00000
     13       8.9316      2.00000
     14       9.4765      2.00000
     15      13.6950      2.00000
     16      16.0109      2.00000
     17      16.3842      2.00000
     18      17.8335      0.00000
     19      21.1798      0.00000
     20      22.2484      0.00000
     21      23.1335      0.00000
     22      24.0576      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7903      2.00000
      2      -5.2466      2.00000
      3      -3.7363      2.00000
      4      -1.6449      2.00000
      5       0.1712      2.00000
      6       2.2034      2.00000
      7       4.0337      2.00000
      8       4.2827      2.00000
      9       4.9590      2.00000
     10       4.9698      2.00000
     11       8.0661      2.00000
     12       8.6052      2.00000
     13       9.3006      2.00000
     14      10.3050      2.00000
     15      13.4059      2.00000
     16      15.4078      2.00000
     17      16.5568      2.00000
     18      18.2414      0.00000
     19      19.4050      0.00000
     20      19.4141      0.00000
     21      19.4573      0.00000
     22      21.3483      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8830      2.00000
      2      -6.0683      2.00000
      3      -4.9386      2.00000
      4      -0.8827      2.00000
      5      -0.3950      2.00000
      6       1.8800      2.00000
      7       2.0960      2.00000
      8       5.6488      2.00000
      9       6.2602      2.00000
     10       6.7663      2.00000
     11       6.9481      2.00000
     12       7.2300      2.00000
     13       8.6902      2.00000
     14      10.2616      2.00000
     15      15.2229      2.00000
     16      17.3576      0.11810
     17      17.5849      0.00000
     18      18.6944      0.00000
     19      19.3162      0.00000
     20      21.1304      0.00000
     21      21.3087      0.00000
     22      22.3992      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5865      2.00000
      2      -5.0078      2.00000
      3      -2.6244      2.00000
      4      -2.5071      2.00000
      5      -1.1497      2.00000
      6       1.5864      2.00000
      7       2.2059      2.00000
      8       2.7985      2.00000
      9       3.8666      2.00000
     10       3.9087      2.00000
     11       5.2445      2.00000
     12       5.4794      2.00000
     13       8.8642      2.00000
     14       9.3735      2.00000
     15      16.9088      2.00000
     16      19.9088      0.00000
     17      19.9820      0.00000
     18      20.8706      0.00000
     19      21.7837      0.00000
     20      22.0617      0.00000
     21      22.5167      0.00000
     22      23.2396      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.9301      2.00000
      2      -6.1068      2.00000
      3      -5.3314      2.00000
      4      -0.7972      2.00000
      5      -0.4683      2.00000
      6      -0.2510      2.00000
      7       1.8717      2.00000
      8       2.4709      2.00000
      9       3.1859      2.00000
     10       4.5521      2.00000
     11       7.2474      2.00000
     12       7.8049      2.00000
     13       8.0763      2.00000
     14      12.0769      2.00000
     15      15.6903      2.00000
     16      16.3688      2.00000
     17      19.2281      0.00000
     18      20.1463      0.00000
     19      21.0626      0.00000
     20      21.9533      0.00000
     21      23.9992      0.00000
     22      24.3069      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0589      2.00000
      2      -7.5285      2.00000
      3      -3.8332      2.00000
      4      -1.8042      2.00000
      5      -0.4680      2.00000
      6       0.1754      2.00000
      7       2.3600      2.00000
      8       4.3674      2.00000
      9       6.1805      2.00000
     10       8.1389      2.00000
     11       9.0586      2.00000
     12      10.1764      2.00000
     13      10.2736      2.00000
     14      11.5713      2.00000
     15      12.9831      2.00000
     16      13.9138      2.00000
     17      17.3994      0.03127
     18      17.6632      0.00000
     19      17.7424      0.00000
     20      21.0965      0.00000
     21      21.8640      0.00000
     22      23.1529      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1319      2.00000
      2      -7.3342      2.00000
      3      -3.3899      2.00000
      4      -2.9620      2.00000
      5      -0.3294      2.00000
      6       0.0329      2.00000
      7       3.0363      2.00000
      8       5.5464      2.00000
      9       6.1518      2.00000
     10       6.9994      2.00000
     11       9.0463      2.00000
     12      10.1978      2.00000
     13      10.4957      2.00000
     14      10.7414      2.00000
     15      13.4827      2.00000
     16      13.7519      2.00000
     17      17.2062      1.43757
     18      18.2759      0.00000
     19      18.5254      0.00000
     20      20.1564      0.00000
     21      21.8799      0.00000
     22      22.8252      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6583      2.00000
      2      -6.1215      2.00000
      3      -5.6525      2.00000
      4      -1.5402      2.00000
      5      -0.8017      2.00000
      6       0.8633      2.00000
      7       2.5336      2.00000
      8       3.0421      2.00000
      9       3.1805      2.00000
     10       3.3979      2.00000
     11       7.4220      2.00000
     12       7.4236      2.00000
     13       8.6769      2.00000
     14      11.2271      2.00000
     15      15.4932      2.00000
     16      17.5347      0.00005
     17      19.7717      0.00000
     18      19.8994      0.00000
     19      21.0865      0.00000
     20      21.2724      0.00000
     21      22.0123      0.00000
     22      22.5892      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7756      2.00000
      2      -4.3259      2.00000
      3      -2.4459      2.00000
      4      -2.2897      2.00000
      5      -1.0822      2.00000
      6       0.5205      2.00000
      7       0.7682      2.00000
      8       2.4344      2.00000
      9       3.3915      2.00000
     10       5.5791      2.00000
     11       5.6727      2.00000
     12       5.7301      2.00000
     13       9.0424      2.00000
     14       9.8494      2.00000
     15      18.0416      0.00000
     16      19.1937      0.00000
     17      20.1008      0.00000
     18      20.6767      0.00000
     19      21.0048      0.00000
     20      22.5118      0.00000
     21      22.5408      0.00000
     22      22.8316      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0110      2.00000
      2      -5.9353      2.00000
      3      -4.0805      2.00000
      4      -1.7523      2.00000
      5      -1.1509      2.00000
      6       1.9205      2.00000
      7       2.8349      2.00000
      8       4.8507      2.00000
      9       5.7539      2.00000
     10       6.5909      2.00000
     11       6.9100      2.00000
     12       8.4653      2.00000
     13       8.8760      2.00000
     14      10.9440      2.00000
     15      16.8416      2.00000
     16      17.0179      1.99881
     17      17.4339      0.00827
     18      17.7935      0.00000
     19      20.0604      0.00000
     20      20.3333      0.00000
     21      20.7064      0.00000
     22      21.9520      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7973      2.00000
      2      -5.2214      2.00000
      3      -3.4795      2.00000
      4      -1.6663      2.00000
      5      -0.4575      2.00000
      6       1.7445      2.00000
      7       3.8242      2.00000
      8       4.8087      2.00000
      9       5.0636      2.00000
     10       6.2022      2.00000
     11       7.5403      2.00000
     12       8.6976      2.00000
     13       9.6307      2.00000
     14       9.9473      2.00000
     15      13.7441      2.00000
     16      15.3992      2.00000
     17      16.6174      2.00000
     18      18.0524      0.00000
     19      18.3056      0.00000
     20      18.7218      0.00000
     21      19.8569      0.00000
     22      21.7168      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3460      2.00000
      2      -5.4416      2.00000
      3      -3.5216      2.00000
      4      -3.1751      2.00000
      5       0.4173      2.00000
      6       0.8035      2.00000
      7       1.1931      2.00000
      8       3.5753      2.00000
      9       3.6946      2.00000
     10       5.9817      2.00000
     11       7.5097      2.00000
     12       8.5522      2.00000
     13       8.5865      2.00000
     14       8.6716      2.00000
     15      13.7985      2.00000
     16      15.8276      2.00000
     17      16.4763      2.00000
     18      17.8057      0.00000
     19      21.2638      0.00000
     20      21.2991      0.00000
     21      23.0625      0.00000
     22      23.1010      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2814      2.00000
      2      -3.8364      2.00000
      3      -3.5617      2.00000
      4      -1.8708      2.00000
      5      -0.2806      2.00000
      6       1.1022      2.00000
      7       2.0892      2.00000
      8       2.6496      2.00000
      9       3.0411      2.00000
     10       5.4402      2.00000
     11       6.1651      2.00000
     12       6.2625      2.00000
     13       7.7915      2.00000
     14       9.9546      2.00000
     15      14.6170      2.00000
     16      15.1667      2.00000
     17      19.9281      0.00000
     18      21.1504      0.00000
     19      21.2176      0.00000
     20      21.8581      0.00000
     21      22.0540      0.00000
     22      23.8966      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1071      2.00000
      2      -5.3186      2.00000
      3      -2.2754      2.00000
      4      -1.4925      2.00000
      5       1.1740      2.00000
      6       2.2375      2.00000
      7       2.6040      2.00000
      8       3.1699      2.00000
      9       4.8350      2.00000
     10       6.2685      2.00000
     11       6.5241      2.00000
     12       6.8761      2.00000
     13       9.6479      2.00000
     14       9.8543      2.00000
     15      13.8689      2.00000
     16      16.1234      2.00000
     17      17.9181      0.00000
     18      18.0664      0.00000
     19      19.1725      0.00000
     20      19.3920      0.00000
     21      21.2495      0.00000
     22      21.3246      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0434      2.00000
      2      -8.4196      2.00000
      3      -1.0103      2.00000
      4       1.1389      2.00000
      5       1.8515      2.00000
      6       2.0733      2.00000
      7       2.3399      2.00000
      8       4.1833      2.00000
      9       4.1929      2.00000
     10       5.2976      2.00000
     11       5.7438      2.00000
     12       6.5313      2.00000
     13       8.3396      2.00000
     14       8.5199      2.00000
     15      14.1511      2.00000
     16      19.1107      0.00000
     17      19.2857      0.00000
     18      19.2945      0.00000
     19      19.7832      0.00000
     20      19.9927      0.00000
     21      20.4785      0.00000
     22      20.6974      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1223      2.00000
      2      -6.8011      2.00000
      3      -3.2347      2.00000
      4      -1.1246      2.00000
      5      -0.5543      2.00000
      6       2.2380      2.00000
      7       2.5986      2.00000
      8       3.0102      2.00000
      9       3.1492      2.00000
     10       4.8690      2.00000
     11       4.8947      2.00000
     12       6.4222      2.00000
     13       8.2599      2.00000
     14      12.7297      2.00000
     15      15.2501      2.00000
     16      15.6398      2.00000
     17      16.7199      2.00000
     18      18.0879      0.00000
     19      21.2488      0.00000
     20      22.1142      0.00000
     21      23.6649      0.00000
     22      24.0239      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5211      2.00000
      2      -5.4851      2.00000
      3      -4.2332      2.00000
      4      -4.0730      2.00000
      5      -1.4504      2.00000
      6       0.2338      2.00000
      7       3.0525      2.00000
      8       4.1961      2.00000
      9       5.9054      2.00000
     10       6.3745      2.00000
     11       7.0744      2.00000
     12       8.4678      2.00000
     13       9.2437      2.00000
     14      10.7930      2.00000
     15      11.3859      2.00000
     16      12.6610      2.00000
     17      18.2081      0.00000
     18      19.0360      0.00000
     19      21.0003      0.00000
     20      22.1251      0.00000
     21      22.4809      0.00000
     22      22.9591      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8414      2.00000
      2      -7.9948      2.00000
      3      -3.1620      2.00000
      4      -0.7270      2.00000
      5       2.2315      2.00000
      6       2.4547      2.00000
      7       3.0573      2.00000
      8       4.7897      2.00000
      9       4.9081      2.00000
     10       5.9621      2.00000
     11       5.9717      2.00000
     12       7.7200      2.00000
     13       8.1867      2.00000
     14      10.7122      2.00000
     15      14.8443      2.00000
     16      16.0386      2.00000
     17      17.3198      0.30409
     18      17.3821      0.05634
     19      17.9856      0.00000
     20      18.8558      0.00000
     21      22.2636      0.00000
     22      22.8927      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8233      2.00000
      2      -7.4915      2.00000
      3      -5.2944      2.00000
      4      -3.0159      2.00000
      5       1.1458      2.00000
      6       3.9467      2.00000
      7       4.5271      2.00000
      8       5.3593      2.00000
      9       6.0564      2.00000
     10       6.4408      2.00000
     11       7.1108      2.00000
     12       7.3194      2.00000
     13       7.7136      2.00000
     14       8.7609      2.00000
     15      14.4426      2.00000
     16      17.0129      1.99907
     17      17.8875      0.00000
     18      17.9180      0.00000
     19      18.9868      0.00000
     20      22.1676      0.00000
     21      22.5283      0.00000
     22      23.0130      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4938      2.00000
      2      -6.5878      2.00000
      3      -2.8134      2.00000
      4      -1.7270      2.00000
      5      -0.6524      2.00000
      6      -0.3585      2.00000
      7       0.6813      2.00000
      8       1.6450      2.00000
      9       5.2195      2.00000
     10       5.3243      2.00000
     11       6.3569      2.00000
     12       6.8302      2.00000
     13      10.4937      2.00000
     14      11.0378      2.00000
     15      15.1116      2.00000
     16      17.0628      1.99087
     17      18.6528      0.00000
     18      20.3236      0.00000
     19      21.4052      0.00000
     20      21.6159      0.00000
     21      22.2016      0.00000
     22      22.3700      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.4130      2.00000
      2      -5.1873      2.00000
      3      -4.5787      2.00000
      4      -3.4272      2.00000
      5      -2.6708      2.00000
      6      -2.4346      2.00000
      7       3.9334      2.00000
      8       4.5970      2.00000
      9       5.3527      2.00000
     10       5.9071      2.00000
     11       7.0974      2.00000
     12       7.1034      2.00000
     13       9.1280      2.00000
     14      12.3486      2.00000
     15      15.2130      2.00000
     16      16.6122      2.00000
     17      17.0830      1.97971
     18      18.5359      0.00000
     19      19.3270      0.00000
     20      21.5363      0.00000
     21      21.5876      0.00000
     22      21.8726      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0556      2.00000
      2      -6.8170      2.00000
      3      -6.4875      2.00000
      4      -4.3006      2.00000
      5       1.2949      2.00000
      6       2.3330      2.00000
      7       4.0938      2.00000
      8       4.8254      2.00000
      9       7.0097      2.00000
     10       7.3516      2.00000
     11       8.2656      2.00000
     12       8.2862      2.00000
     13      11.0455      2.00000
     14      12.1368      2.00000
     15      12.2292      2.00000
     16      13.0028      2.00000
     17      17.0907      1.97304
     18      17.3577      0.11802
     19      18.4046      0.00000
     20      19.6600      0.00000
     21      22.4003      0.00000
     22      23.1059      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2702      2.00000
      2      -6.2391      2.00000
      3      -6.1444      2.00000
      4      -5.2417      2.00000
      5       0.8717      2.00000
      6       3.3471      2.00000
      7       3.6271      2.00000
      8       6.1398      2.00000
      9       6.8774      2.00000
     10       7.0618      2.00000
     11       7.4370      2.00000
     12       8.7526      2.00000
     13      10.8496      2.00000
     14      11.1601      2.00000
     15      12.3613      2.00000
     16      13.5967      2.00000
     17      17.1609      1.77747
     18      17.9763      0.00000
     19      18.5406      0.00000
     20      18.7455      0.00000
     21      22.0134      0.00000
     22      22.3706      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.6753      2.00000
      2      -5.5728      2.00000
      3      -5.2238      2.00000
      4      -3.3914      2.00000
      5      -3.1792      2.00000
      6      -1.6834      2.00000
      7       3.8765      2.00000
      8       5.2366      2.00000
      9       5.4838      2.00000
     10       5.6185      2.00000
     11       6.4924      2.00000
     12       8.2644      2.00000
     13       8.7292      2.00000
     14      10.9120      2.00000
     15      15.7230      2.00000
     16      17.8629      0.00000
     17      17.9553      0.00000
     18      18.1211      0.00000
     19      18.5433      0.00000
     20      20.2441      0.00000
     21      21.2159      0.00000
     22      21.9267      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0698      2.00000
      2      -5.5989      2.00000
      3      -2.3570      2.00000
      4      -1.5741      2.00000
      5      -1.4569      2.00000
      6      -0.5131      2.00000
      7       0.3857      2.00000
      8       1.3922      2.00000
      9       3.6234      2.00000
     10       6.0776      2.00000
     11       7.2318      2.00000
     12       7.3021      2.00000
     13      10.6907      2.00000
     14      11.7172      2.00000
     15      15.4004      2.00000
     16      17.7298      0.00000
     17      18.7647      0.00000
     18      20.0204      0.00000
     19      20.7742      0.00000
     20      21.0292      0.00000
     21      21.1532      0.00000
     22      22.0879      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2060      2.00000
      2      -6.8589      2.00000
      3      -4.9043      2.00000
      4      -3.6318      2.00000
      5       1.3636      2.00000
      6       2.7884      2.00000
      7       3.7440      2.00000
      8       5.7824      2.00000
      9       6.3727      2.00000
     10       6.4365      2.00000
     11       7.3174      2.00000
     12       7.6248      2.00000
     13       7.9896      2.00000
     14       9.4381      2.00000
     15      15.2818      2.00000
     16      16.8641      2.00000
     17      17.3281      0.25213
     18      18.0306      0.00000
     19      19.8839      0.00000
     20      21.2508      0.00000
     21      21.5815      0.00000
     22      23.5853      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8610      2.00000
      2      -7.9689      2.00000
      3      -2.4080      2.00000
      4      -1.8761      2.00000
      5       1.7985      2.00000
      6       2.3859      2.00000
      7       3.7932      2.00000
      8       4.4936      2.00000
      9       5.5668      2.00000
     10       5.6128      2.00000
     11       6.5880      2.00000
     12       7.6199      2.00000
     13       8.3605      2.00000
     14      10.4211      2.00000
     15      15.6897      2.00000
     16      16.0828      2.00000
     17      17.1112      1.94547
     18      17.4436      0.00547
     19      17.7548      0.00000
     20      19.0752      0.00000
     21      20.0374      0.00000
     22      21.2572      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3695      2.00000
      2      -5.7541      2.00000
      3      -4.8699      2.00000
      4      -3.0016      2.00000
      5      -1.0586      2.00000
      6      -0.8157      2.00000
      7       2.6213      2.00000
      8       5.6306      2.00000
      9       5.8122      2.00000
     10       6.1229      2.00000
     11       7.6170      2.00000
     12       8.1328      2.00000
     13       9.3483      2.00000
     14       9.7385      2.00000
     15      11.2506      2.00000
     16      13.7364      2.00000
     17      19.2786      0.00000
     18      19.5525      0.00000
     19      19.5612      0.00000
     20      20.5966      0.00000
     21      20.8511      0.00000
     22      22.0203      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4781      2.00000
      2      -6.1897      2.00000
      3      -2.8605      2.00000
      4      -1.8099      2.00000
      5       0.0136      2.00000
      6       0.9005      2.00000
      7       1.9618      2.00000
      8       3.4413      2.00000
      9       3.9695      2.00000
     10       4.2503      2.00000
     11       4.5068      2.00000
     12       7.9478      2.00000
     13       9.7925      2.00000
     14       9.9774      2.00000
     15      15.2968      2.00000
     16      17.5791      0.00000
     17      18.1064      0.00000
     18      18.6670      0.00000
     19      20.5941      0.00000
     20      20.7585      0.00000
     21      21.3563      0.00000
     22      23.7918      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2253      2.00000
      2      -8.1155      2.00000
      3      -0.5036      2.00000
      4       0.4320      2.00000
      5       1.4767      2.00000
      6       1.6279      2.00000
      7       2.9020      2.00000
      8       4.2071      2.00000
      9       4.4312      2.00000
     10       4.8281      2.00000
     11       5.0309      2.00000
     12       7.4701      2.00000
     13       7.6375      2.00000
     14       9.9510      2.00000
     15      16.3622      2.00000
     16      16.6691      2.00000
     17      17.8580      0.00000
     18      18.3187      0.00000
     19      19.8465      0.00000
     20      20.3305      0.00000
     21      21.3246      0.00000
     22      22.3930      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
  9.239  12.263   0.001   0.000   0.001  -0.004  -0.001  -0.002
 12.263  16.277   0.002   0.000   0.001  -0.006  -0.001  -0.003
  0.001   0.002  -3.479  -0.001   0.000   6.806   0.001  -0.001
  0.000   0.000  -0.001  -3.473  -0.002   0.001   6.796   0.004
  0.001   0.001   0.000  -0.002  -3.478  -0.001   0.004   6.803
 -0.004  -0.006   6.806   0.001  -0.001 -15.399  -0.002   0.001
 -0.001  -0.001   0.001   6.796   0.004  -0.002 -15.380  -0.009
 -0.002  -0.003  -0.001   0.004   6.803   0.001  -0.009 -15.391
 total augmentation occupancy for first ion, spin component:           1
  8.809  -4.230  -0.006  -0.107   0.012   0.012  -0.005   0.003
 -4.230   2.235  -0.016   0.061  -0.014  -0.011  -0.001  -0.002
 -0.006  -0.016   1.684   0.064   0.011   0.158   0.015   0.001
 -0.107   0.061   0.064   1.516  -0.011   0.015   0.108   0.007
  0.012  -0.014   0.011  -0.011   1.787   0.001   0.007   0.168
  0.012  -0.011   0.158   0.015   0.001   0.018   0.001  -0.000
 -0.005  -0.001   0.015   0.108   0.007   0.001   0.013   0.001
  0.003  -0.002   0.001   0.007   0.168  -0.000   0.001   0.018


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


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.0032: real time    0.0032
    FORNL :  cpu time    0.1728: real time    0.1728
    STRESS:  cpu time    0.3712: real time    0.3712
    FORCOR:  cpu time    0.0561: real time    0.0562
    FORHAR:  cpu time    0.0164: real time    0.0164
    MIXING:  cpu time    0.0012: real time    0.0012
    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   149.53378   149.53378   149.53378
  Ewald    -504.63997  -478.32744  -560.12946   -21.32660     5.20704    50.77602
  Hartree    14.13873    27.25973    29.10986    -7.26941    -6.29455     9.98654
  E(xc)    -126.77191  -126.66417  -126.70992    -0.03558    -0.06631     0.28951
  Local     -12.66283   -47.42808    16.83160    26.19323     2.63384   -52.18985
  n-local   -24.90969   -24.68635   -35.38834     0.51644     2.56924     1.01600
  augment    -3.20896    -3.22881    -3.05751     0.00862    -0.02627    -0.06146
  Kinetic   521.22725   525.44567   612.73797    -0.79016   -23.33362   -13.56833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.70640    21.90433    82.92797    -2.70346   -19.31062    -3.75157
  in kB     579.03152   998.18174  3779.03327  -123.19667  -879.98644  -170.95931
  external pressure =     1785.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.383E+01 0.795E+01 0.532E-01   -.454E+01 -.924E+01 -.337E+00   0.459E+00 0.164E+01 0.971E-01   -.682E-04 0.113E-03 -.106E-03
   -.383E+01 -.795E+01 -.532E-01   0.454E+01 0.924E+01 0.337E+00   -.459E+00 -.164E+01 -.971E-01   0.682E-04 -.113E-03 0.106E-03
   0.383E+01 0.795E+01 0.532E-01   -.454E+01 -.924E+01 -.337E+00   0.459E+00 0.164E+01 0.971E-01   -.682E-04 0.113E-03 -.106E-03
   -.383E+01 -.795E+01 -.532E-01   0.454E+01 0.924E+01 0.337E+00   -.459E+00 -.164E+01 -.971E-01   0.682E-04 -.113E-03 0.106E-03
   0.383E+01 0.795E+01 0.532E-01   -.454E+01 -.924E+01 -.337E+00   0.459E+00 0.164E+01 0.971E-01   -.682E-04 0.113E-03 -.106E-03
   -.383E+01 -.795E+01 -.532E-01   0.454E+01 0.924E+01 0.337E+00   -.459E+00 -.164E+01 -.971E-01   0.682E-04 -.113E-03 0.106E-03
   0.383E+01 0.795E+01 0.532E-01   -.454E+01 -.924E+01 -.337E+00   0.459E+00 0.164E+01 0.971E-01   -.682E-04 0.113E-03 -.106E-03
   -.383E+01 -.795E+01 -.532E-01   0.454E+01 0.924E+01 0.337E+00   -.459E+00 -.164E+01 -.971E-01   0.682E-04 -.113E-03 0.106E-03
 -----------------------------------------------------------------------------------------------
   0.100E-11 0.802E-12 0.162E-11   -.266E-14 0.711E-14 -.361E-14   0.611E-15 0.155E-14 0.278E-16   -.382E-14 -.572E-14 -.250E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.81592     -2.04444     -1.43364        -0.257427      0.358832     -0.187289
      2.17493     -2.48372     -1.66431         0.257427     -0.358832      0.187289
      2.09717     -0.65192      0.48707        -0.257427      0.358832     -0.187289
      3.45619     -1.09120      0.25641         0.257427     -0.358832      0.187289
      1.64962      0.24057     -1.04469        -0.257427      0.358832     -0.187289
      3.00863     -0.19871     -1.27535         0.257427     -0.358832      0.187289
      3.28123     -1.64919     -1.28702        -0.257427      0.358832     -0.187289
      4.64025     -2.08847     -1.51769         0.257427     -0.358832      0.187289
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.15069111 eV

  energy  without entropy=      -50.14416309  energy(sigma->0) =      -50.14742710
 
 d Force = 0.7264352E-02[ 0.899E-02, 0.554E-02]  d Energy = 0.9870310E-02-0.261E-02
 d Force = 0.3915166E+00[ 0.335E+00, 0.448E+00]  d Ewald  = 0.3911756E+00 0.341E-03


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


    POTLOK:  cpu time    0.0620: real time    0.0621


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




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


    WAVPRE:  cpu time    0.0116: real time    0.0116
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0496: real time    0.0496
     LOOP+:  cpu time    7.0956: real time    7.0991


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


    POTLOK:  cpu time    0.0574: real time    0.0574
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    0.8251: real time    0.8256
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.1248: real time    0.1249
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.0179: real time    1.0186

 eigenvalue-minimisations  :  1482
 total energy-change (2. order) :-0.7287628E-02  (-0.6694476E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7833600 magnetization 

 Broyden mixing:
  rms(total) = 0.65579E-01    rms(broyden)= 0.65550E-01
  rms(prec ) = 0.13857E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.54644076
  -Hartree energ DENC   =       -69.99849466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.47809607
  PAW double counting   =      3682.78594366    -3688.41783679
  entropy T*S    EENTRO =        -0.00589302
  eigenvalues    EBANDS =       123.81056778
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15797841 eV

  energy without entropy =      -50.15208539  energy(sigma->0) =      -50.15503190


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0371
    SETDIJ:  cpu time    0.0046: real time    0.0046
     EDDAV:  cpu time    0.8602: real time    0.8604
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.9648: real time    0.9650

 eigenvalue-minimisations  :  1860
 total energy-change (2. order) : 0.4739239E-03  (-0.1066337E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7836563 magnetization 

 Broyden mixing:
  rms(total) = 0.36299E-01    rms(broyden)= 0.36297E-01
  rms(prec ) = 0.76368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6704
  1.6704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.54644076
  -Hartree energ DENC   =       -69.92312747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.47730103
  PAW double counting   =      3695.33743719    -3700.97146526
  entropy T*S    EENTRO =        -0.00581890
  eigenvalues    EBANDS =       123.73853037
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15750449 eV

  energy without entropy =      -50.15168559  energy(sigma->0) =      -50.15459504


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0324
    SETDIJ:  cpu time    0.0040: real time    0.0040
     EDDAV:  cpu time    0.7196: real time    0.7196
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8157: real time    0.8158

 eigenvalue-minimisations  :  1666
 total energy-change (2. order) : 0.3960190E-02  (-0.1010231E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7834138 magnetization 

 Broyden mixing:
  rms(total) = 0.44622E-02    rms(broyden)= 0.44600E-02
  rms(prec ) = 0.73297E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5261
  1.0548  1.9975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.54644076
  -Hartree energ DENC   =       -69.93290893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.48432218
  PAW double counting   =      3690.85538505    -3696.49527530
  entropy T*S    EENTRO =        -0.00582484
  eigenvalues    EBANDS =       123.75111898
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15354430 eV

  energy without entropy =      -50.14771946  energy(sigma->0) =      -50.15063188


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0354
    SETDIJ:  cpu time    0.0039: real time    0.0039
     EDDAV:  cpu time    1.2567: real time    1.2660
       DOS:  cpu time    0.0031: real time    0.0046
    CHARGE:  cpu time    0.1356: real time    0.1356
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    1.4362: real time    1.4470

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) :-0.1008763E-03  (-0.1133512E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7833842 magnetization 

 Broyden mixing:
  rms(total) = 0.35842E-02    rms(broyden)= 0.35841E-02
  rms(prec ) = 0.49166E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3922
  1.9884  1.0539  1.1345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.54644076
  -Hartree energ DENC   =       -69.94633088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.48538923
  PAW double counting   =      3690.08227365    -3695.72255446
  entropy T*S    EENTRO =        -0.00583149
  eigenvalues    EBANDS =       123.76377022
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15364518 eV

  energy without entropy =      -50.14781368  energy(sigma->0) =      -50.15072943


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0629: real time    0.0629
    SETDIJ:  cpu time    0.0074: real time    0.0074
     EDDAV:  cpu time    1.7627: real time    1.7678
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.1117: real time    0.1117
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.9489: real time    1.9540

 eigenvalue-minimisations  :  1866
 total energy-change (2. order) : 0.2005859E-06  (-0.1038812E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7833609 magnetization 

 Broyden mixing:
  rms(total) = 0.10895E-02    rms(broyden)= 0.10895E-02
  rms(prec ) = 0.14864E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6112
  2.4802  1.8736  0.9981  1.0928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.54644076
  -Hartree energ DENC   =       -69.95660519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.48634672
  PAW double counting   =      3688.76029626    -3694.40106982
  entropy T*S    EENTRO =        -0.00583833
  eigenvalues    EBANDS =       123.77358684
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15364498 eV

  energy without entropy =      -50.14780664  energy(sigma->0) =      -50.15072581


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0528
    SETDIJ:  cpu time    0.0066: real time    0.0066
     EDDAV:  cpu time    0.8435: real time    0.8439
       DOS:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.9052: real time    0.9055

 eigenvalue-minimisations  :  1036
 total energy-change (2. order) :-0.6012590E-06  (-0.9693636E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7833609 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.54644076
  -Hartree energ DENC   =       -69.95943163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.48667417
  PAW double counting   =      3688.21543733    -3693.85636184
  entropy T*S    EENTRO =        -0.00584039
  eigenvalues    EBANDS =       123.77623824
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15364558 eV

  energy without entropy =      -50.14780519  energy(sigma->0) =      -50.15072538


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0017       2 -42.0017       3 -42.0017       4 -42.0017       5 -42.0017
       6 -42.0017       7 -42.0017       8 -42.0017
 
 
 
 E-fermi :  17.1961     XC(G=0): -14.8132     alpha+bet :-22.8049

 Fermi energy:        17.1961335099

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0308      2.00000
      2      -5.7163      2.00000
      3      -1.7087      2.00000
      4      -1.6386      2.00000
      5       1.5329      2.00000
      6       2.1749      2.00000
      7       2.8500      2.00000
      8       3.3573      2.00000
      9       4.1282      2.00000
     10       6.8869      2.00000
     11       7.2298      2.00000
     12       7.2482      2.00000
     13       8.5655      2.00000
     14       8.6236      2.00000
     15      12.5962      2.00000
     16      17.4690      0.00011
     17      18.0795      0.00000
     18      18.7654      0.00000
     19      19.2286      0.00000
     20      19.3862      0.00000
     21      20.2324      0.00000
     22      20.6149      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1456      2.00000
      2      -4.3442      2.00000
      3      -3.9189      2.00000
      4      -1.4720      2.00000
      5       0.4379      2.00000
      6       1.3777      2.00000
      7       2.1963      2.00000
      8       2.4947      2.00000
      9       4.4331      2.00000
     10       4.5283      2.00000
     11       5.5159      2.00000
     12       6.1632      2.00000
     13       6.3285      2.00000
     14      11.5558      2.00000
     15      14.2281      2.00000
     16      14.7864      2.00000
     17      18.9521      0.00000
     18      19.7117      0.00000
     19      21.4079      0.00000
     20      22.9478      0.00000
     21      23.1416      0.00000
     22      23.9066      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3743      2.00000
      2      -5.2110      2.00000
      3      -3.8476      2.00000
      4      -2.7526      2.00000
      5       0.0098      2.00000
      6       0.1039      2.00000
      7       2.4039      2.00000
      8       3.8197      2.00000
      9       4.5963      2.00000
     10       4.6146      2.00000
     11       5.9451      2.00000
     12       8.4865      2.00000
     13       8.9957      2.00000
     14       9.6011      2.00000
     15      13.7019      2.00000
     16      15.9193      2.00000
     17      16.5308      2.00000
     18      17.8281      0.00000
     19      20.9949      0.00000
     20      22.5692      0.00000
     21      22.9745      0.00000
     22      23.8689      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7739      2.00000
      2      -5.2281      2.00000
      3      -3.7029      2.00000
      4      -1.5655      2.00000
      5       0.2637      2.00000
      6       2.1675      2.00000
      7       4.0469      2.00000
      8       4.2977      2.00000
      9       4.8218      2.00000
     10       4.8581      2.00000
     11       7.7980      2.00000
     12       8.6819      2.00000
     13       9.4927      2.00000
     14      10.4812      2.00000
     15      13.1080      2.00000
     16      15.5145      2.00000
     17      16.4289      2.00000
     18      18.4855      0.00000
     19      18.9985      0.00000
     20      19.3792      0.00000
     21      19.4272      0.00000
     22      21.4951      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8663      2.00000
      2      -6.0430      2.00000
      3      -4.8986      2.00000
      4      -0.8654      2.00000
      5      -0.3923      2.00000
      6       1.8120      2.00000
      7       2.2470      2.00000
      8       5.6974      2.00000
      9       6.0116      2.00000
     10       6.6402      2.00000
     11       6.9495      2.00000
     12       7.4092      2.00000
     13       8.6083      2.00000
     14      10.3996      2.00000
     15      14.9008      2.00000
     16      17.5864      0.00000
     17      17.7421      0.00000
     18      18.4925      0.00000
     19      19.3299      0.00000
     20      20.9299      0.00000
     21      21.0272      0.00000
     22      22.5078      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5673      2.00000
      2      -4.8967      2.00000
      3      -2.7985      2.00000
      4      -2.4738      2.00000
      5      -1.1058      2.00000
      6       1.6433      2.00000
      7       2.0833      2.00000
      8       2.7992      2.00000
      9       3.9172      2.00000
     10       3.9872      2.00000
     11       5.3660      2.00000
     12       5.5743      2.00000
     13       8.6771      2.00000
     14       9.1487      2.00000
     15      16.8622      2.00000
     16      20.0121      0.00000
     17      20.1046      0.00000
     18      20.7039      0.00000
     19      21.8577      0.00000
     20      22.0465      0.00000
     21      22.5538      0.00000
     22      23.0865      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8982      2.00000
      2      -6.0819      2.00000
      3      -5.2907      2.00000
      4      -0.7709      2.00000
      5      -0.5405      2.00000
      6      -0.3686      2.00000
      7       1.8965      2.00000
      8       2.6036      2.00000
      9       3.2153      2.00000
     10       4.6310      2.00000
     11       7.3233      2.00000
     12       7.6065      2.00000
     13       7.9239      2.00000
     14      12.0932      2.00000
     15      15.7721      2.00000
     16      16.3628      2.00000
     17      19.5179      0.00000
     18      19.9522      0.00000
     19      20.8082      0.00000
     20      21.9401      0.00000
     21      23.8621      0.00000
     22      24.5906      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0400      2.00000
      2      -7.5062      2.00000
      3      -3.8076      2.00000
      4      -1.7658      2.00000
      5      -0.3991      2.00000
      6       0.2583      2.00000
      7       2.2599      2.00000
      8       4.2219      2.00000
      9       6.0349      2.00000
     10       8.2209      2.00000
     11       8.7377      2.00000
     12      10.3612      2.00000
     13      10.3693      2.00000
     14      11.7409      2.00000
     15      13.1740      2.00000
     16      14.2615      2.00000
     17      17.0058      1.99289
     18      17.3704      0.01372
     19      17.4814      0.00005
     20      20.8334      0.00000
     21      22.3132      0.00000
     22      22.8158      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1119      2.00000
      2      -7.3138      2.00000
      3      -3.3803      2.00000
      4      -2.8759      2.00000
      5      -0.2289      2.00000
      6      -0.0699      2.00000
      7       3.0594      2.00000
      8       5.3786      2.00000
      9       6.0033      2.00000
     10       7.1113      2.00000
     11       8.7705      2.00000
     12      10.2871      2.00000
     13      10.6629      2.00000
     14      10.8829      2.00000
     15      13.6525      2.00000
     16      13.9593      2.00000
     17      16.9893      1.99656
     18      17.9548      0.00000
     19      18.4838      0.00000
     20      19.9163      0.00000
     21      21.7369      0.00000
     22      22.7084      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6322      2.00000
      2      -6.0955      2.00000
      3      -5.5941      2.00000
      4      -1.6695      2.00000
      5      -0.7710      2.00000
      6       0.7866      2.00000
      7       2.5933      2.00000
      8       3.0759      2.00000
      9       3.2528      2.00000
     10       3.4679      2.00000
     11       7.2388      2.00000
     12       7.4267      2.00000
     13       8.8006      2.00000
     14      11.0108      2.00000
     15      15.6002      2.00000
     16      17.6727      0.00000
     17      19.6035      0.00000
     18      20.0691      0.00000
     19      20.7523      0.00000
     20      21.2605      0.00000
     21      21.8788      0.00000
     22      22.5456      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7549      2.00000
      2      -4.2530      2.00000
      3      -2.4138      2.00000
      4      -2.3393      2.00000
      5      -1.0390      2.00000
      6       0.4845      2.00000
      7       0.6488      2.00000
      8       2.4635      2.00000
      9       3.4940      2.00000
     10       5.5574      2.00000
     11       5.7128      2.00000
     12       5.8157      2.00000
     13       9.0196      2.00000
     14       9.5820      2.00000
     15      18.1648      0.00000
     16      19.0944      0.00000
     17      20.2940      0.00000
     18      20.4576      0.00000
     19      21.1284      0.00000
     20      22.2871      0.00000
     21      22.3111      0.00000
     22      23.2496      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9937      2.00000
      2      -5.9122      2.00000
      3      -4.0704      2.00000
      4      -1.6400      2.00000
      5      -1.1062      2.00000
      6       1.7828      2.00000
      7       2.9307      2.00000
      8       4.6869      2.00000
      9       5.7323      2.00000
     10       6.6164      2.00000
     11       6.8565      2.00000
     12       8.3314      2.00000
     13       8.9929      2.00000
     14      11.2001      2.00000
     15      16.5152      2.00000
     16      16.6345      2.00000
     17      17.6534      0.00000
     18      17.9510      0.00000
     19      20.0157      0.00000
     20      20.1346      0.00000
     21      21.0531      0.00000
     22      21.6883      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7803      2.00000
      2      -5.2038      2.00000
      3      -3.4510      2.00000
      4      -1.5930      2.00000
      5      -0.3048      2.00000
      6       1.5750      2.00000
      7       3.8293      2.00000
      8       4.6780      2.00000
      9       5.0979      2.00000
     10       6.1652      2.00000
     11       7.6222      2.00000
     12       8.3886      2.00000
     13       9.8259      2.00000
     14      10.1478      2.00000
     15      13.4202      2.00000
     16      15.5093      2.00000
     17      16.4905      2.00000
     18      18.2359      0.00000
     19      18.2777      0.00000
     20      18.8673      0.00000
     21      19.4891      0.00000
     22      21.4756      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3246      2.00000
      2      -5.4030      2.00000
      3      -3.4729      2.00000
      4      -3.1338      2.00000
      5       0.4505      2.00000
      6       0.7503      2.00000
      7       1.0780      2.00000
      8       3.5683      2.00000
      9       3.5979      2.00000
     10       6.0654      2.00000
     11       7.2931      2.00000
     12       8.5983      2.00000
     13       8.6505      2.00000
     14       8.8511      2.00000
     15      13.7605      2.00000
     16      15.9267      2.00000
     17      16.4061      2.00000
     18      17.9956      0.00000
     19      21.1170      0.00000
     20      21.1296      0.00000
     21      22.8990      0.00000
     22      22.9134      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2627      2.00000
      2      -3.8020      2.00000
      3      -3.5231      2.00000
      4      -1.8049      2.00000
      5      -0.1425      2.00000
      6       0.9803      2.00000
      7       1.9571      2.00000
      8       2.6106      2.00000
      9       2.9000      2.00000
     10       5.4162      2.00000
     11       6.2425      2.00000
     12       6.3342      2.00000
     13       7.8964      2.00000
     14       9.8276      2.00000
     15      14.7011      2.00000
     16      15.2484      2.00000
     17      19.8679      0.00000
     18      20.9273      0.00000
     19      21.6042      0.00000
     20      21.6483      0.00000
     21      22.0609      0.00000
     22      23.6761      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0914      2.00000
      2      -5.3049      2.00000
      3      -2.1870      2.00000
      4      -1.4655      2.00000
      5       1.2309      2.00000
      6       2.4007      2.00000
      7       2.6002      2.00000
      8       3.0377      2.00000
      9       4.8822      2.00000
     10       6.0641      2.00000
     11       6.3806      2.00000
     12       6.7412      2.00000
     13       9.7893      2.00000
     14      10.0459      2.00000
     15      13.6184      2.00000
     16      16.1360      2.00000
     17      17.6445      0.00000
     18      17.7610      0.00000
     19      19.3814      0.00000
     20      19.7897      0.00000
     21      21.0370      0.00000
     22      21.1912      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0256      2.00000
      2      -8.3974      2.00000
      3      -0.9661      2.00000
      4       1.1914      2.00000
      5       1.8469      2.00000
      6       2.2082      2.00000
      7       2.3881      2.00000
      8       4.0054      2.00000
      9       4.1411      2.00000
     10       5.4430      2.00000
     11       5.7710      2.00000
     12       6.3064      2.00000
     13       8.2581      2.00000
     14       8.6972      2.00000
     15      13.7564      2.00000
     16      18.9123      0.00000
     17      18.9434      0.00000
     18      18.9682      0.00000
     19      20.1394      0.00000
     20      20.1541      0.00000
     21      20.4077      0.00000
     22      20.6945      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1009      2.00000
      2      -6.7660      2.00000
      3      -3.1863      2.00000
      4      -1.0746      2.00000
      5      -0.6514      2.00000
      6       2.2523      2.00000
      7       2.6255      2.00000
      8       2.9042      2.00000
      9       3.1925      2.00000
     10       4.8845      2.00000
     11       4.9435      2.00000
     12       6.3391      2.00000
     13       8.1547      2.00000
     14      12.9882      2.00000
     15      14.9694      2.00000
     16      15.7033      2.00000
     17      16.8793      1.99999
     18      18.0240      0.00000
     19      20.9951      0.00000
     20      22.0128      0.00000
     21      23.5966      0.00000
     22      23.9876      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4981      2.00000
      2      -5.4569      2.00000
      3      -4.1960      2.00000
      4      -3.9622      2.00000
      5      -1.6206      2.00000
      6       0.2284      2.00000
      7       3.1886      2.00000
      8       4.0684      2.00000
      9       5.7044      2.00000
     10       6.3467      2.00000
     11       7.1060      2.00000
     12       8.5319      2.00000
     13       9.3075      2.00000
     14      10.8855      2.00000
     15      11.4103      2.00000
     16      12.7233      2.00000
     17      18.1796      0.00000
     18      18.9776      0.00000
     19      20.6858      0.00000
     20      22.0214      0.00000
     21      22.3459      0.00000
     22      22.9993      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8236      2.00000
      2      -7.9719      2.00000
      3      -3.1125      2.00000
      4      -0.6870      2.00000
      5       2.2548      2.00000
      6       2.5538      2.00000
      7       2.9548      2.00000
      8       4.8016      2.00000
      9       4.9974      2.00000
     10       5.8072      2.00000
     11       5.8570      2.00000
     12       7.7571      2.00000
     13       8.1079      2.00000
     14      10.9223      2.00000
     15      14.5980      2.00000
     16      16.1210      2.00000
     17      17.2514      0.43481
     18      17.4701      0.00011
     19      17.6094      0.00000
     20      18.6168      0.00000
     21      22.1651      0.00000
     22      22.9012      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8052      2.00000
      2      -7.4635      2.00000
      3      -5.2632      2.00000
      4      -2.9912      2.00000
      5       1.0700      2.00000
      6       3.9865      2.00000
      7       4.5662      2.00000
      8       5.4014      2.00000
      9       6.2279      2.00000
     10       6.3301      2.00000
     11       7.0706      2.00000
     12       7.2036      2.00000
     13       7.7239      2.00000
     14       8.8307      2.00000
     15      14.0986      2.00000
     16      17.2917      0.17644
     17      17.8178      0.00000
     18      18.0098      0.00000
     19      18.7541      0.00000
     20      22.0389      0.00000
     21      22.2192      0.00000
     22      23.1169      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4723      2.00000
      2      -6.5288      2.00000
      3      -2.9311      2.00000
      4      -1.6842      2.00000
      5      -0.5808      2.00000
      6      -0.3556      2.00000
      7       0.6739      2.00000
      8       1.6798      2.00000
      9       5.2570      2.00000
     10       5.2707      2.00000
     11       6.2749      2.00000
     12       6.9372      2.00000
     13      10.3104      2.00000
     14      11.1051      2.00000
     15      14.9212      2.00000
     16      17.1150      1.74907
     17      18.5406      0.00000
     18      20.3822      0.00000
     19      21.2804      0.00000
     20      22.1299      0.00000
     21      22.3333      0.00000
     22      22.5622      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3564      2.00000
      2      -5.1603      2.00000
      3      -4.5304      2.00000
      4      -3.3918      2.00000
      5      -2.6890      2.00000
      6      -2.5525      2.00000
      7       3.9689      2.00000
      8       4.5405      2.00000
      9       5.3883      2.00000
     10       6.0772      2.00000
     11       6.9601      2.00000
     12       7.1464      2.00000
     13       8.8918      2.00000
     14      12.5515      2.00000
     15      14.9828      2.00000
     16      16.7081      2.00000
     17      17.3173      0.08669
     18      18.4202      0.00000
     19      19.1586      0.00000
     20      21.7030      0.00000
     21      21.7495      0.00000
     22      21.7706      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0357      2.00000
      2      -6.7879      2.00000
      3      -6.4591      2.00000
      4      -4.2772      2.00000
      5       1.3551      2.00000
      6       2.2290      2.00000
      7       4.1736      2.00000
      8       4.7410      2.00000
      9       6.8657      2.00000
     10       7.2658      2.00000
     11       8.2696      2.00000
     12       8.3345      2.00000
     13      11.1431      2.00000
     14      12.2968      2.00000
     15      12.4246      2.00000
     16      13.1784      2.00000
     17      16.7575      2.00000
     18      17.0151      1.98955
     19      18.2505      0.00000
     20      19.5504      0.00000
     21      22.6302      0.00000
     22      22.9661      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2468      2.00000
      2      -6.2177      2.00000
      3      -6.1227      2.00000
      4      -5.1966      2.00000
      5       0.7752      2.00000
      6       3.3600      2.00000
      7       3.7186      2.00000
      8       6.1900      2.00000
      9       6.7220      2.00000
     10       6.9989      2.00000
     11       7.3531      2.00000
     12       8.7708      2.00000
     13      10.9610      2.00000
     14      11.3028      2.00000
     15      12.4868      2.00000
     16      13.7508      2.00000
     17      16.8910      1.99998
     18      17.7333      0.00000
     19      18.3854      0.00000
     20      18.6735      0.00000
     21      21.8188      0.00000
     22      22.2888      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5730      2.00000
      2      -5.5429      2.00000
      3      -5.1938      2.00000
      4      -3.3592      2.00000
      5      -3.3386      2.00000
      6      -1.6860      2.00000
      7       3.8910      2.00000
      8       5.1721      2.00000
      9       5.5208      2.00000
     10       5.6181      2.00000
     11       6.5420      2.00000
     12       8.4171      2.00000
     13       8.6690      2.00000
     14      10.6922      2.00000
     15      15.9136      2.00000
     16      17.7380      0.00000
     17      17.9249      0.00000
     18      18.0381      0.00000
     19      18.6331      0.00000
     20      20.0188      0.00000
     21      21.3657      0.00000
     22      21.9935      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0405      2.00000
      2      -5.5692      2.00000
      3      -2.3449      2.00000
      4      -1.5543      2.00000
      5      -1.5327      2.00000
      6      -0.4382      2.00000
      7       0.3899      2.00000
      8       1.4323      2.00000
      9       3.5531      2.00000
     10       5.9364      2.00000
     11       7.3561      2.00000
     12       7.3607      2.00000
     13      10.4610      2.00000
     14      11.8879      2.00000
     15      15.1727      2.00000
     16      17.7853      0.00000
     17      18.7680      0.00000
     18      20.2207      0.00000
     19      20.7640      0.00000
     20      21.1100      0.00000
     21      21.1863      0.00000
     22      22.1608      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1854      2.00000
      2      -6.8387      2.00000
      3      -4.8806      2.00000
      4      -3.5910      2.00000
      5       1.4936      2.00000
      6       2.6780      2.00000
      7       3.5664      2.00000
      8       5.8561      2.00000
      9       6.3912      2.00000
     10       6.4577      2.00000
     11       7.1501      2.00000
     12       7.6272      2.00000
     13       8.0664      2.00000
     14       9.6963      2.00000
     15      14.8537      2.00000
     16      16.7325      2.00000
     17      17.5992      0.00000
     18      18.1695      0.00000
     19      19.4599      0.00000
     20      21.3662      0.00000
     21      21.3818      0.00000
     22      23.9433      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8415      2.00000
      2      -7.9479      2.00000
      3      -2.3780      2.00000
      4      -1.7848      2.00000
      5       1.6694      2.00000
      6       2.4456      2.00000
      7       3.7465      2.00000
      8       4.6465      2.00000
      9       5.4892      2.00000
     10       5.5854      2.00000
     11       6.6841      2.00000
     12       7.4479      2.00000
     13       8.2784      2.00000
     14      10.6254      2.00000
     15      15.3995      2.00000
     16      16.2009      2.00000
     17      17.1614      1.37693
     18      17.2903      0.18302
     19      17.4781      0.00007
     20      18.9594      0.00000
     21      19.9123      0.00000
     22      21.3999      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3451      2.00000
      2      -5.7242      2.00000
      3      -4.8057      2.00000
      4      -2.9451      2.00000
      5      -1.0739      2.00000
      6      -0.9388      2.00000
      7       2.5417      2.00000
      8       5.6886      2.00000
      9       5.8335      2.00000
     10       6.0538      2.00000
     11       7.6595      2.00000
     12       8.0288      2.00000
     13       9.4247      2.00000
     14       9.7896      2.00000
     15      11.2769      2.00000
     16      13.8165      2.00000
     17      19.2787      0.00000
     18      19.4469      0.00000
     19      19.5530      0.00000
     20      20.4509      0.00000
     21      20.7309      0.00000
     22      21.9695      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4555      2.00000
      2      -6.1643      2.00000
      3      -2.8218      2.00000
      4      -1.7248      2.00000
      5       0.0692      2.00000
      6       0.7963      2.00000
      7       1.8284      2.00000
      8       3.4447      2.00000
      9       3.8579      2.00000
     10       4.2663      2.00000
     11       4.5721      2.00000
     12       8.0107      2.00000
     13       9.8328      2.00000
     14       9.8993      2.00000
     15      15.4013      2.00000
     16      17.6257      0.00000
     17      18.2087      0.00000
     18      18.5063      0.00000
     19      20.4613      0.00000
     20      20.4883      0.00000
     21      21.5959      0.00000
     22      23.4173      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2076      2.00000
      2      -8.0949      2.00000
      3      -0.4733      2.00000
      4       0.5024      2.00000
      5       1.5685      2.00000
      6       1.7576      2.00000
      7       2.9613      2.00000
      8       4.0841      2.00000
      9       4.2418      2.00000
     10       4.8464      2.00000
     11       4.8672      2.00000
     12       7.5349      2.00000
     13       7.5502      2.00000
     14      10.1769      2.00000
     15      15.9039      2.00000
     16      16.3769      2.00000
     17      17.8949      0.00000
     18      18.1093      0.00000
     19      20.0643      0.00000
     20      20.1587      0.00000
     21      21.4336      0.00000
     22      22.6735      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
  9.239  12.264   0.001   0.000   0.001  -0.004  -0.001  -0.002
 12.264  16.277   0.002   0.000   0.001  -0.005  -0.001  -0.002
  0.001   0.002  -3.479  -0.000  -0.000   6.806   0.000   0.000
  0.000   0.000  -0.000  -3.472  -0.002   0.000   6.794   0.005
  0.001   0.001  -0.000  -0.002  -3.478   0.000   0.005   6.804
 -0.004  -0.005   6.806   0.000   0.000 -15.398  -0.000   0.000
 -0.001  -0.001   0.000   6.794   0.005  -0.000 -15.377  -0.009
 -0.002  -0.002   0.000   0.005   6.804   0.000  -0.009 -15.392
 total augmentation occupancy for first ion, spin component:           1
  8.810  -4.220  -0.061  -0.118  -0.032   0.003  -0.008  -0.003
 -4.220   2.221   0.015   0.067   0.013  -0.006   0.001   0.001
 -0.061   0.015   1.678   0.070   0.030   0.158   0.014   0.004
 -0.118   0.067   0.070   1.507  -0.004   0.014   0.105   0.008
 -0.032   0.013   0.030  -0.004   1.804   0.004   0.008   0.171
  0.003  -0.006   0.158   0.014   0.004   0.018   0.001   0.000
 -0.008   0.001   0.014   0.105   0.008   0.001   0.013   0.001
 -0.003   0.001   0.004   0.008   0.171   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0933: real time    0.0933
    FORLOC:  cpu time    0.0038: real time    0.0038
    FORNL :  cpu time    0.2213: real time    0.2213
    STRESS:  cpu time    0.4501: real time    0.4501
    FORCOR:  cpu time    0.0464: real time    0.0464
    FORHAR:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0010: real time    0.0010
    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   149.53378   149.53378   149.53378
  Ewald    -486.82723  -482.25650  -574.46511    -6.43967     1.10077    52.73410
  Hartree    17.00767    26.17846    26.77197    -4.62827    -7.07789    10.19996
  E(xc)    -126.72069  -126.67062  -126.73877     0.00083    -0.09617     0.28292
  Local     -30.00831   -42.46271    30.87177    10.91453     6.53564   -53.97220
  n-local   -24.69841   -24.37693   -36.02478     0.56917     2.32346     1.03280
  augment    -3.24143    -3.23818    -3.04465    -0.00934    -0.01880    -0.06568
  Kinetic   520.15798   522.22224   616.99449    -2.94561   -20.54287   -14.71197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.20336    18.92954    83.89870    -2.53835   -17.77588    -4.50007
  in kB     692.81833   862.62042  3823.26958  -115.67295  -810.04793  -205.06870
  external pressure =     1792.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.178E+01 0.444E+01 -.106E+01   -.233E+01 -.543E+01 0.847E+00   0.350E+00 0.171E+01 0.159E+00   -.291E-03 0.277E-03 -.111E-04
   -.178E+01 -.444E+01 0.106E+01   0.233E+01 0.543E+01 -.847E+00   -.350E+00 -.171E+01 -.159E+00   0.291E-03 -.277E-03 0.111E-04
   0.178E+01 0.444E+01 -.106E+01   -.233E+01 -.543E+01 0.847E+00   0.350E+00 0.171E+01 0.159E+00   -.291E-03 0.277E-03 -.111E-04
   -.178E+01 -.444E+01 0.106E+01   0.233E+01 0.543E+01 -.847E+00   -.350E+00 -.171E+01 -.159E+00   0.291E-03 -.277E-03 0.111E-04
   0.178E+01 0.444E+01 -.106E+01   -.233E+01 -.543E+01 0.847E+00   0.350E+00 0.171E+01 0.159E+00   -.291E-03 0.277E-03 -.111E-04
   -.178E+01 -.444E+01 0.106E+01   0.233E+01 0.543E+01 -.847E+00   -.350E+00 -.171E+01 -.159E+00   0.291E-03 -.277E-03 0.111E-04
   0.178E+01 0.444E+01 -.106E+01   -.233E+01 -.543E+01 0.847E+00   0.350E+00 0.171E+01 0.159E+00   -.291E-03 0.277E-03 -.111E-04
   -.178E+01 -.444E+01 0.106E+01   0.233E+01 0.543E+01 -.847E+00   -.350E+00 -.171E+01 -.159E+00   0.291E-03 -.277E-03 0.111E-04
 -----------------------------------------------------------------------------------------------
   -.526E-12 0.663E-12 -.101E-12   0.355E-14 -.444E-14 -.844E-14   -.555E-16 -.178E-14 -.555E-16   0.687E-14 -.518E-14 -.298E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.81104     -2.05049     -1.45051        -0.206528      0.707711     -0.056975
      2.17981     -2.47768     -1.64744         0.206528     -0.707711      0.056975
      2.09229     -0.65797      0.47020        -0.206528      0.707711     -0.056975
      3.46107     -1.08516      0.27328         0.206528     -0.707711      0.056975
      1.64474      0.23453     -1.06156        -0.206528      0.707711     -0.056975
      3.01351     -0.19266     -1.25848         0.206528     -0.707711      0.056975
      3.27635     -1.65523     -1.30389        -0.206528      0.707711     -0.056975
      4.64513     -2.08242     -1.50081         0.206528     -0.707711      0.056975
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.15364558 eV

  energy  without entropy=      -50.14780519  energy(sigma->0) =      -50.15072538
 
 d Force =-0.2491810E-03[-0.185E-01, 0.180E-01]  d Energy = 0.2954465E-02-0.320E-02
 d Force = 0.4544979E+00[ 0.239E+00, 0.670E+00]  d Ewald  = 0.4519170E+00 0.258E-02


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


    POTLOK:  cpu time    0.0500: real time    0.0500


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




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


    WAVPRE:  cpu time    0.0098: real time    0.0098
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0428: real time    0.0428
     LOOP+:  cpu time    8.0297: real time    8.0468


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


    POTLOK:  cpu time    0.0462: real time    0.0462
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.0219: real time    1.0220
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0929: real time    0.0929
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1702: real time    1.1703

 eigenvalue-minimisations  :  1470
 total energy-change (2. order) :-0.1910709E-02  (-0.1710161E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7825892 magnetization 

 Broyden mixing:
  rms(total) = 0.33184E-01    rms(broyden)= 0.33169E-01
  rms(prec ) = 0.71279E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.37114255
  -Hartree energ DENC   =       -70.16835770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49295991
  PAW double counting   =      3688.19036587    -3693.83121165
  entropy T*S    EENTRO =        -0.00953416
  eigenvalues    EBANDS =       123.80528529
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15555568 eV

  energy without entropy =      -50.14602153  energy(sigma->0) =      -50.15078861


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0472
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.1427: real time    1.1430
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0931: real time    0.0931
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2922: real time    1.2925

 eigenvalue-minimisations  :  1836
 total energy-change (2. order) : 0.2157975E-03  (-0.2747640E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7827586 magnetization 

 Broyden mixing:
  rms(total) = 0.17910E-01    rms(broyden)= 0.17909E-01
  rms(prec ) = 0.37986E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8760
  1.8760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.37114255
  -Hartree energ DENC   =       -70.19849197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49233732
  PAW double counting   =      3686.10513825    -3691.74358647
  entropy T*S    EENTRO =        -0.00970301
  eigenvalues    EBANDS =       123.83402924
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15533989 eV

  energy without entropy =      -50.14563688  energy(sigma->0) =      -50.15048838


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0469
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.0991: real time    1.0993
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.0926: real time    0.0926
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2484

 eigenvalue-minimisations  :  1662
 total energy-change (2. order) : 0.9599556E-03  (-0.2564182E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7828457 magnetization 

 Broyden mixing:
  rms(total) = 0.20667E-02    rms(broyden)= 0.20655E-02
  rms(prec ) = 0.39994E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5010
  1.0432  1.9588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.37114255
  -Hartree energ DENC   =       -70.21354501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49023186
  PAW double counting   =      3684.94760902    -3690.58413106
  entropy T*S    EENTRO =        -0.00983340
  eigenvalues    EBANDS =       123.85035189
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15437993 eV

  energy without entropy =      -50.14454654  energy(sigma->0) =      -50.14946323


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0481
    SETDIJ:  cpu time    0.0062: real time    0.0062
     EDDAV:  cpu time    1.1331: real time    1.1331
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0887: real time    0.0887
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2794: real time    1.2794

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) :-0.1878506E-04  (-0.2757632E-04)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7828493 magnetization 

 Broyden mixing:
  rms(total) = 0.16143E-02    rms(broyden)= 0.16142E-02
  rms(prec ) = 0.22567E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7240
  2.3373  1.2952  1.5395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.37114255
  -Hartree energ DENC   =       -70.20447229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.48962040
  PAW double counting   =      3684.84006403    -3690.47640111
  entropy T*S    EENTRO =        -0.00982198
  eigenvalues    EBANDS =       123.84167547
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15439872 eV

  energy without entropy =      -50.14457674  energy(sigma->0) =      -50.14948773


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0445
    SETDIJ:  cpu time    0.0056: real time    0.0056
     EDDAV:  cpu time    1.1239: real time    1.1244
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0914: real time    0.0915
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2687: real time    1.2694

 eigenvalue-minimisations  :  1662
 total energy-change (2. order) : 0.1069169E-05  (-0.3292619E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7828648 magnetization 

 Broyden mixing:
  rms(total) = 0.13087E-03    rms(broyden)= 0.13085E-03
  rms(prec ) = 0.21765E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6038
  2.4424  1.7890  1.1688  1.0150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.37114255
  -Hartree energ DENC   =       -70.19761142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.48895506
  PAW double counting   =      3684.22021708    -3689.85623169
  entropy T*S    EENTRO =        -0.00981698
  eigenvalues    EBANDS =       123.83515354
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15439765 eV

  energy without entropy =      -50.14458066  energy(sigma->0) =      -50.14948916


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0435
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.6931: real time    0.6931
       DOS:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.7444: real time    0.7445

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.1770377E-07  (-0.1841644E-07)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7828648 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.37114255
  -Hartree energ DENC   =       -70.19794386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.48898605
  PAW double counting   =      3684.19032553    -3689.82637098
  entropy T*S    EENTRO =        -0.00981713
  eigenvalues    EBANDS =       123.83548601
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.15439763 eV

  energy without entropy =      -50.14458050  energy(sigma->0) =      -50.14948907


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0016       2 -42.0016       3 -42.0016       4 -42.0016       5 -42.0016
       6 -42.0016       7 -42.0016       8 -42.0016
 
 
 
 E-fermi :  17.2001     XC(G=0): -14.8121     alpha+bet :-22.8049

 Fermi energy:        17.2001097715

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0386      2.00000
      2      -5.7279      2.00000
      3      -1.7387      2.00000
      4      -1.6537      2.00000
      5       1.5108      2.00000
      6       2.1129      2.00000
      7       2.9051      2.00000
      8       3.3739      2.00000
      9       4.1028      2.00000
     10       6.8965      2.00000
     11       7.2911      2.00000
     12       7.3945      2.00000
     13       8.4456      2.00000
     14       8.5861      2.00000
     15      12.7512      2.00000
     16      17.4577      0.00027
     17      18.1518      0.00000
     18      18.6166      0.00000
     19      19.2914      0.00000
     20      19.4308      0.00000
     21      20.2770      0.00000
     22      20.7108      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1547      2.00000
      2      -4.3804      2.00000
      3      -3.9364      2.00000
      4      -1.4223      2.00000
      5       0.3923      2.00000
      6       1.3700      2.00000
      7       2.2147      2.00000
      8       2.4720      2.00000
      9       4.5287      2.00000
     10       4.5726      2.00000
     11       5.5517      2.00000
     12       6.0904      2.00000
     13       6.3092      2.00000
     14      11.5373      2.00000
     15      14.2381      2.00000
     16      14.7516      2.00000
     17      19.0029      0.00000
     18      19.5586      0.00000
     19      21.4935      0.00000
     20      23.0966      0.00000
     21      23.2169      0.00000
     22      23.9718      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3844      2.00000
      2      -5.2268      2.00000
      3      -3.8814      2.00000
      4      -2.7611      2.00000
      5       0.0424      2.00000
      6       0.0831      2.00000
      7       2.4563      2.00000
      8       3.9024      2.00000
      9       4.5521      2.00000
     10       4.5777      2.00000
     11       6.0361      2.00000
     12       8.4614      2.00000
     13       8.9651      2.00000
     14       9.5359      2.00000
     15      13.7038      2.00000
     16      16.0370      2.00000
     17      16.3857      2.00000
     18      17.8266      0.00000
     19      21.0906      0.00000
     20      22.4063      0.00000
     21      23.0622      0.00000
     22      23.9603      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7820      2.00000
      2      -5.2363      2.00000
      3      -3.7192      2.00000
      4      -1.6068      2.00000
      5       0.2202      2.00000
      6       2.1849      2.00000
      7       4.0434      2.00000
      8       4.2881      2.00000
      9       4.8913      2.00000
     10       4.9112      2.00000
     11       7.9359      2.00000
     12       8.6427      2.00000
     13       9.3958      2.00000
     14      10.3869      2.00000
     15      13.2590      2.00000
     16      15.4619      2.00000
     17      16.4938      2.00000
     18      18.3669      0.00000
     19      19.1999      0.00000
     20      19.4121      0.00000
     21      19.4413      0.00000
     22      21.4025      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8745      2.00000
      2      -6.0553      2.00000
      3      -4.9175      2.00000
      4      -0.8748      2.00000
      5      -0.3921      2.00000
      6       1.8456      2.00000
      7       2.1703      2.00000
      8       5.6782      2.00000
      9       6.1395      2.00000
     10       6.6975      2.00000
     11       6.9542      2.00000
     12       7.3136      2.00000
     13       8.6454      2.00000
     14      10.3293      2.00000
     15      15.0627      2.00000
     16      17.4741      0.00011
     17      17.6646      0.00000
     18      18.5925      0.00000
     19      19.3345      0.00000
     20      21.0302      0.00000
     21      21.1687      0.00000
     22      22.4539      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5766      2.00000
      2      -4.9528      2.00000
      3      -2.7100      2.00000
      4      -2.4900      2.00000
      5      -1.1271      2.00000
      6       1.6135      2.00000
      7       2.1478      2.00000
      8       2.8003      2.00000
      9       3.8967      2.00000
     10       3.9431      2.00000
     11       5.3050      2.00000
     12       5.5230      2.00000
     13       8.7697      2.00000
     14       9.2613      2.00000
     15      16.8823      1.99999
     16      19.9694      0.00000
     17      20.0465      0.00000
     18      20.7964      0.00000
     19      21.9266      0.00000
     20      21.9510      0.00000
     21      22.5342      0.00000
     22      23.1685      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.9138      2.00000
      2      -6.0941      2.00000
      3      -5.3102      2.00000
      4      -0.7818      2.00000
      5      -0.5032      2.00000
      6      -0.3092      2.00000
      7       1.8812      2.00000
      8       2.5352      2.00000
      9       3.2008      2.00000
     10       4.5897      2.00000
     11       7.2870      2.00000
     12       7.7060      2.00000
     13       8.0018      2.00000
     14      12.0892      2.00000
     15      15.7334      2.00000
     16      16.3533      2.00000
     17      19.3763      0.00000
     18      20.0507      0.00000
     19      20.9388      0.00000
     20      21.9615      0.00000
     21      23.9494      0.00000
     22      24.4533      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0493      2.00000
      2      -7.5171      2.00000
      3      -3.8191      2.00000
      4      -1.7811      2.00000
      5      -0.4371      2.00000
      6       0.2151      2.00000
      7       2.3092      2.00000
      8       4.2961      2.00000
      9       6.1089      2.00000
     10       8.1766      2.00000
     11       8.9003      2.00000
     12      10.2679      2.00000
     13      10.3174      2.00000
     14      11.6576      2.00000
     15      13.0771      2.00000
     16      14.0862      2.00000
     17      17.2052      0.94234
     18      17.5587      0.00000
     19      17.5729      0.00000
     20      20.9669      0.00000
     21      22.0978      0.00000
     22      22.9737      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1217      2.00000
      2      -7.3238      2.00000
      3      -3.3840      2.00000
      4      -2.9179      2.00000
      5      -0.2804      2.00000
      6      -0.0183      2.00000
      7       3.0463      2.00000
      8       5.4667      2.00000
      9       6.0785      2.00000
     10       7.0492      2.00000
     11       8.9129      2.00000
     12      10.2421      2.00000
     13      10.5721      2.00000
     14      10.8131      2.00000
     15      13.5677      2.00000
     16      13.8591      2.00000
     17      17.0977      1.85229
     18      18.1171      0.00000
     19      18.5048      0.00000
     20      20.0422      0.00000
     21      21.8313      0.00000
     22      22.7695      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6448      2.00000
      2      -6.1081      2.00000
      3      -5.6228      2.00000
      4      -1.6044      2.00000
      5      -0.7851      2.00000
      6       0.8272      2.00000
      7       2.5646      2.00000
      8       3.0552      2.00000
      9       3.2154      2.00000
     10       3.4311      2.00000
     11       7.3305      2.00000
     12       7.4303      2.00000
     13       8.7380      2.00000
     14      11.1154      2.00000
     15      15.5493      2.00000
     16      17.5996      0.00000
     17      19.6844      0.00000
     18      19.9942      0.00000
     19      20.9226      0.00000
     20      21.2742      0.00000
     21      21.9390      0.00000
     22      22.5744      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7650      2.00000
      2      -4.2880      2.00000
      3      -2.4294      2.00000
      4      -2.3145      2.00000
      5      -1.0597      2.00000
      6       0.5004      2.00000
      7       0.7095      2.00000
      8       2.4513      2.00000
      9       3.4434      2.00000
     10       5.6172      2.00000
     11       5.6430      2.00000
     12       5.7704      2.00000
     13       9.0302      2.00000
     14       9.7164      2.00000
     15      18.1015      0.00000
     16      19.1361      0.00000
     17      20.2029      0.00000
     18      20.5654      0.00000
     19      21.0714      0.00000
     20      22.4171      0.00000
     21      22.4207      0.00000
     22      23.0420      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0022      2.00000
      2      -5.9235      2.00000
      3      -4.0736      2.00000
      4      -1.6987      2.00000
      5      -1.1268      2.00000
      6       1.8523      2.00000
      7       2.8809      2.00000
      8       4.7708      2.00000
      9       5.7500      2.00000
     10       6.6078      2.00000
     11       6.8767      2.00000
     12       8.3952      2.00000
     13       8.9304      2.00000
     14      11.0698      2.00000
     15      16.6799      2.00000
     16      16.8246      2.00000
     17      17.5431      0.00000
     18      17.8750      0.00000
     19      20.0958      0.00000
     20      20.1755      0.00000
     21      20.8785      0.00000
     22      21.8213      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7886      2.00000
      2      -5.2117      2.00000
      3      -3.4649      2.00000
      4      -1.6308      2.00000
      5      -0.3813      2.00000
      6       1.6616      2.00000
      7       3.8284      2.00000
      8       4.7441      2.00000
      9       5.0791      2.00000
     10       6.1870      2.00000
     11       7.5754      2.00000
     12       8.5483      2.00000
     13       9.7267      2.00000
     14      10.0391      2.00000
     15      13.5854      2.00000
     16      15.4546      2.00000
     17      16.5546      2.00000
     18      18.1887      0.00000
     19      18.2692      0.00000
     20      18.7774      0.00000
     21      19.6733      0.00000
     22      21.5991      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3350      2.00000
      2      -5.4217      2.00000
      3      -3.4965      2.00000
      4      -3.1534      2.00000
      5       0.4335      2.00000
      6       0.7782      2.00000
      7       1.1362      2.00000
      8       3.5689      2.00000
      9       3.6459      2.00000
     10       6.0214      2.00000
     11       7.4049      2.00000
     12       8.5762      2.00000
     13       8.6196      2.00000
     14       8.7570      2.00000
     15      13.7838      2.00000
     16      15.9215      2.00000
     17      16.3983      2.00000
     18      17.8958      0.00000
     19      21.1905      0.00000
     20      21.2236      0.00000
     21      22.9859      0.00000
     22      23.0068      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2718      2.00000
      2      -3.8184      2.00000
      3      -3.5395      2.00000
      4      -1.8409      2.00000
      5      -0.2123      2.00000
      6       1.0410      2.00000
      7       2.0295      2.00000
      8       2.6257      2.00000
      9       2.9720      2.00000
     10       5.4309      2.00000
     11       6.2029      2.00000
     12       6.2984      2.00000
     13       7.8409      2.00000
     14       9.8909      2.00000
     15      14.6609      2.00000
     16      15.2040      2.00000
     17      19.9105      0.00000
     18      21.0407      0.00000
     19      21.4326      0.00000
     20      21.7472      0.00000
     21      22.0236      0.00000
     22      23.8040      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0991      2.00000
      2      -5.3105      2.00000
      3      -2.2330      2.00000
      4      -1.4786      2.00000
      5       1.2031      2.00000
      6       2.3215      2.00000
      7       2.6038      2.00000
      8       3.1045      2.00000
      9       4.8563      2.00000
     10       6.1693      2.00000
     11       6.4524      2.00000
     12       6.8069      2.00000
     13       9.7136      2.00000
     14       9.9490      2.00000
     15      13.7465      2.00000
     16      16.1269      2.00000
     17      17.8416      0.00000
     18      17.8530      0.00000
     19      19.2762      0.00000
     20      19.5874      0.00000
     21      21.1506      0.00000
     22      21.2579      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0343      2.00000
      2      -8.4083      2.00000
      3      -0.9875      2.00000
      4       1.1662      2.00000
      5       1.8505      2.00000
      6       2.1395      2.00000
      7       2.3655      2.00000
      8       4.1011      2.00000
      9       4.1608      2.00000
     10       5.3727      2.00000
     11       5.7582      2.00000
     12       6.4149      2.00000
     13       8.2960      2.00000
     14       8.6053      2.00000
     15      13.9552      2.00000
     16      19.0415      0.00000
     17      19.1023      0.00000
     18      19.1195      0.00000
     19      19.9669      0.00000
     20      20.0650      0.00000
     21      20.4423      0.00000
     22      20.6951      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1112      2.00000
      2      -6.7832      2.00000
      3      -3.2099      2.00000
      4      -1.0979      2.00000
      5      -0.6022      2.00000
      6       2.2467      2.00000
      7       2.6116      2.00000
      8       2.9581      2.00000
      9       3.1716      2.00000
     10       4.8762      2.00000
     11       4.9179      2.00000
     12       6.3767      2.00000
     13       8.2051      2.00000
     14      12.8685      2.00000
     15      15.0958      2.00000
     16      15.6735      2.00000
     17      16.8051      2.00000
     18      18.0635      0.00000
     19      21.1309      0.00000
     20      22.0626      0.00000
     21      23.6340      0.00000
     22      24.0109      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5094      2.00000
      2      -5.4703      2.00000
      3      -4.2136      2.00000
      4      -4.0183      2.00000
      5      -1.5340      2.00000
      6       0.2312      2.00000
      7       3.1189      2.00000
      8       4.1337      2.00000
      9       5.8053      2.00000
     10       6.3586      2.00000
     11       7.0882      2.00000
     12       8.4976      2.00000
     13       9.2770      2.00000
     14      10.8423      2.00000
     15      11.3998      2.00000
     16      12.6985      2.00000
     17      18.1984      0.00000
     18      18.9980      0.00000
     19      20.8516      0.00000
     20      22.0709      0.00000
     21      22.4146      0.00000
     22      22.9756      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8324      2.00000
      2      -7.9830      2.00000
      3      -3.1368      2.00000
      4      -0.7056      2.00000
      5       2.2440      2.00000
      6       2.5033      2.00000
      7       3.0076      2.00000
      8       4.7943      2.00000
      9       4.9514      2.00000
     10       5.8902      2.00000
     11       5.9147      2.00000
     12       7.7333      2.00000
     13       8.1458      2.00000
     14      10.8165      2.00000
     15      14.7233      2.00000
     16      16.0824      2.00000
     17      17.3173      0.09739
     18      17.3956      0.00571
     19      17.7967      0.00000
     20      18.7370      0.00000
     21      22.2150      0.00000
     22      22.9674      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8141      2.00000
      2      -7.4771      2.00000
      3      -5.2783      2.00000
      4      -3.0032      2.00000
      5       1.1089      2.00000
      6       3.9703      2.00000
      7       4.5450      2.00000
      8       5.3864      2.00000
      9       6.1409      2.00000
     10       6.3797      2.00000
     11       7.1047      2.00000
     12       7.2553      2.00000
     13       7.7081      2.00000
     14       8.7925      2.00000
     15      14.2716      2.00000
     16      17.1525      1.49937
     17      17.8691      0.00000
     18      17.9507      0.00000
     19      18.8805      0.00000
     20      22.1027      0.00000
     21      22.3730      0.00000
     22      23.0630      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4827      2.00000
      2      -6.5581      2.00000
      3      -2.8717      2.00000
      4      -1.7048      2.00000
      5      -0.6164      2.00000
      6      -0.3563      2.00000
      7       0.6783      2.00000
      8       1.6639      2.00000
      9       5.2435      2.00000
     10       5.2873      2.00000
     11       6.3177      2.00000
     12       6.8830      2.00000
     13      10.4002      2.00000
     14      11.0769      2.00000
     15      15.0033      2.00000
     16      17.0974      1.85378
     17      18.6020      0.00000
     18      20.3558      0.00000
     19      21.3401      0.00000
     20      21.8682      0.00000
     21      22.2767      0.00000
     22      22.4687      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3845      2.00000
      2      -5.1735      2.00000
      3      -4.5531      2.00000
      4      -3.4086      2.00000
      5      -2.6805      2.00000
      6      -2.4930      2.00000
      7       3.9525      2.00000
      8       4.5663      2.00000
      9       5.3714      2.00000
     10       5.9894      2.00000
     11       7.0326      2.00000
     12       7.1198      2.00000
     13       9.0110      2.00000
     14      12.4618      2.00000
     15      15.0780      2.00000
     16      16.6633      2.00000
     17      17.2018      0.98143
     18      18.4881      0.00000
     19      19.2480      0.00000
     20      21.6228      0.00000
     21      21.6773      0.00000
     22      21.8195      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0455      2.00000
      2      -6.8022      2.00000
      3      -6.4728      2.00000
      4      -4.2883      2.00000
      5       1.3259      2.00000
      6       2.2820      2.00000
      7       4.1333      2.00000
      8       4.7809      2.00000
      9       6.9381      2.00000
     10       7.3220      2.00000
     11       8.2538      2.00000
     12       8.3077      2.00000
     13      11.0950      2.00000
     14      12.2162      2.00000
     15      12.3268      2.00000
     16      13.0925      2.00000
     17      16.9271      1.99989
     18      17.1846      1.17324
     19      18.3284      0.00000
     20      19.6069      0.00000
     21      22.5287      0.00000
     22      23.0380      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2582      2.00000
      2      -6.2281      2.00000
      3      -6.1333      2.00000
      4      -5.2187      2.00000
      5       0.8241      2.00000
      6       3.3560      2.00000
      7       3.6736      2.00000
      8       6.1630      2.00000
      9       6.7994      2.00000
     10       7.0260      2.00000
     11       7.4028      2.00000
     12       8.7532      2.00000
     13      10.9049      2.00000
     14      11.2317      2.00000
     15      12.4259      2.00000
     16      13.6754      2.00000
     17      17.0249      1.98680
     18      17.8603      0.00000
     19      18.4639      0.00000
     20      18.7102      0.00000
     21      21.9180      0.00000
     22      22.3331      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.6248      2.00000
      2      -5.5571      2.00000
      3      -5.2083      2.00000
      4      -3.3750      2.00000
      5      -3.2575      2.00000
      6      -1.6845      2.00000
      7       3.8846      2.00000
      8       5.2014      2.00000
      9       5.5045      2.00000
     10       5.6205      2.00000
     11       6.5151      2.00000
     12       8.3405      2.00000
     13       8.6989      2.00000
     14      10.7995      2.00000
     15      15.8210      2.00000
     16      17.7925      0.00000
     17      17.9448      0.00000
     18      18.0879      0.00000
     19      18.5940      0.00000
     20      20.1278      0.00000
     21      21.2921      0.00000
     22      21.9678      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0549      2.00000
      2      -5.5831      2.00000
      3      -2.3511      2.00000
      4      -1.5531      2.00000
      5      -1.5050      2.00000
      6      -0.4744      2.00000
      7       0.3887      2.00000
      8       1.4128      2.00000
      9       3.5860      2.00000
     10       6.0079      2.00000
     11       7.2949      2.00000
     12       7.3268      2.00000
     13      10.5755      2.00000
     14      11.8112      2.00000
     15      15.2696      2.00000
     16      17.7578      0.00000
     17      18.7755      0.00000
     18      20.1234      0.00000
     19      20.8967      0.00000
     20      20.9476      0.00000
     21      21.1750      0.00000
     22      22.1352      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1955      2.00000
      2      -6.8484      2.00000
      3      -4.8922      2.00000
      4      -3.6107      2.00000
      5       1.4277      2.00000
      6       2.7346      2.00000
      7       3.6550      2.00000
      8       5.8227      2.00000
      9       6.4156      2.00000
     10       6.4188      2.00000
     11       7.2329      2.00000
     12       7.6205      2.00000
     13       8.0255      2.00000
     14       9.5616      2.00000
     15      15.0689      2.00000
     16      16.8011      2.00000
     17      17.4615      0.00022
     18      18.1029      0.00000
     19      19.6737      0.00000
     20      21.3087      0.00000
     21      21.4777      0.00000
     22      23.7673      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8510      2.00000
      2      -7.9582      2.00000
      3      -2.3925      2.00000
      4      -1.8299      2.00000
      5       1.7349      2.00000
      6       2.4162      2.00000
      7       3.7713      2.00000
      8       4.5701      2.00000
      9       5.5509      2.00000
     10       5.5750      2.00000
     11       6.6432      2.00000
     12       7.5257      2.00000
     13       8.3164      2.00000
     14      10.5226      2.00000
     15      15.5466      2.00000
     16      16.1421      2.00000
     17      17.1420      1.58917
     18      17.3674      0.01799
     19      17.6183      0.00000
     20      19.0212      0.00000
     21      19.9721      0.00000
     22      21.3226      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3569      2.00000
      2      -5.7388      2.00000
      3      -4.8374      2.00000
      4      -2.9717      2.00000
      5      -1.0669      2.00000
      6      -0.8767      2.00000
      7       2.5829      2.00000
      8       5.6625      2.00000
      9       5.8214      2.00000
     10       6.0860      2.00000
     11       7.6361      2.00000
     12       8.0770      2.00000
     13       9.3877      2.00000
     14       9.7660      2.00000
     15      11.2650      2.00000
     16      13.7826      2.00000
     17      19.2756      0.00000
     18      19.5069      0.00000
     19      19.5839      0.00000
     20      20.4992      0.00000
     21      20.7869      0.00000
     22      21.9917      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4666      2.00000
      2      -6.1763      2.00000
      3      -2.8401      2.00000
      4      -1.7671      2.00000
      5       0.0414      2.00000
      6       0.8493      2.00000
      7       1.8963      2.00000
      8       3.4424      2.00000
      9       3.9119      2.00000
     10       4.2592      2.00000
     11       4.5400      2.00000
     12       7.9771      2.00000
     13       9.8488      2.00000
     14       9.9029      2.00000
     15      15.3520      2.00000
     16      17.6081      0.00000
     17      18.1564      0.00000
     18      18.5777      0.00000
     19      20.5409      0.00000
     20      20.6287      0.00000
     21      21.4765      0.00000
     22      23.4916      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2163      2.00000
      2      -8.1049      2.00000
      3      -0.4880      2.00000
      4       0.4684      2.00000
      5       1.5230      2.00000
      6       1.6912      2.00000
      7       2.9343      2.00000
      8       4.1478      2.00000
      9       4.3374      2.00000
     10       4.8357      2.00000
     11       4.9494      2.00000
     12       7.5075      2.00000
     13       7.5840      2.00000
     14      10.0619      2.00000
     15      16.1316      2.00000
     16      16.5261      2.00000
     17      17.8731      0.00000
     18      18.2181      0.00000
     19      19.9548      0.00000
     20      20.2481      0.00000
     21      21.3785      0.00000
     22      22.5311      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
  9.239  12.264   0.001   0.000   0.001  -0.004  -0.001  -0.002
 12.264  16.277   0.002   0.000   0.001  -0.005  -0.001  -0.002
  0.001   0.002  -3.479  -0.001   0.000   6.807   0.001  -0.000
  0.000   0.000  -0.001  -3.473  -0.002   0.001   6.795   0.004
  0.001   0.001   0.000  -0.002  -3.478  -0.000   0.004   6.804
 -0.004  -0.005   6.807   0.001  -0.000 -15.399  -0.001   0.001
 -0.001  -0.001   0.001   6.795   0.004  -0.001 -15.379  -0.009
 -0.002  -0.002  -0.000   0.004   6.804   0.001  -0.009 -15.392
 total augmentation occupancy for first ion, spin component:           1
  8.807  -4.223  -0.033  -0.113  -0.009   0.008  -0.007  -0.000
 -4.223   2.227  -0.001   0.065  -0.001  -0.009   0.000  -0.001
 -0.033  -0.001   1.681   0.067   0.020   0.158   0.014   0.002
 -0.113   0.065   0.067   1.512  -0.008   0.014   0.106   0.008
 -0.009  -0.001   0.020  -0.008   1.796   0.002   0.008   0.169
  0.008  -0.009   0.158   0.014   0.002   0.018   0.001   0.000
 -0.007   0.000   0.014   0.106   0.008   0.001   0.013   0.001
 -0.000  -0.001   0.002   0.008   0.169   0.000   0.001   0.018


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


    CHARGE:  cpu time    0.0912: real time    0.0912
    FORLOC:  cpu time    0.0038: real time    0.0038
    FORNL :  cpu time    0.2212: real time    0.2212
    STRESS:  cpu time    0.4502: real time    0.4502
    FORCOR:  cpu time    0.0462: real time    0.0463
    FORHAR:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0010: real time    0.0010
    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   149.53378   149.53378   149.53378
  Ewald    -495.81713  -480.18438  -567.37197   -14.03720     3.24445    51.77306
  Hartree    15.54162    26.72729    27.92939    -5.95953    -6.66781    10.09567
  E(xc)    -126.74325  -126.66336  -126.72013    -0.01747    -0.08110     0.28634
  Local     -21.25926   -44.99055    23.88164    18.67828     4.50204   -53.10097
  n-local   -24.82638   -24.54122   -35.75255     0.54593     2.43308     1.02549
  augment    -3.22535    -3.23456    -3.05111    -0.00001    -0.02258    -0.06355
  Kinetic   520.67580   523.77454   614.90523    -1.82110   -21.78129   -14.08743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.87983    20.42155    83.35428    -2.61109   -18.37321    -4.07139
  in kB     632.50467   930.61144  3798.46041  -118.98755  -837.26828  -185.53358
  external pressure =     1787.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.283E+01 0.623E+01 -.547E+00   -.349E+01 -.736E+01 0.286E+00   0.407E+00 0.165E+01 0.124E+00   0.528E-04 -.100E-03 0.101E-03
   -.283E+01 -.623E+01 0.547E+00   0.349E+01 0.736E+01 -.286E+00   -.407E+00 -.165E+01 -.124E+00   -.528E-04 0.100E-03 -.101E-03
   0.283E+01 0.623E+01 -.547E+00   -.349E+01 -.736E+01 0.286E+00   0.407E+00 0.165E+01 0.124E+00   0.528E-04 -.100E-03 0.101E-03
   -.283E+01 -.623E+01 0.547E+00   0.349E+01 0.736E+01 -.286E+00   -.407E+00 -.165E+01 -.124E+00   -.528E-04 0.100E-03 -.101E-03
   0.283E+01 0.623E+01 -.547E+00   -.349E+01 -.736E+01 0.286E+00   0.407E+00 0.165E+01 0.124E+00   0.528E-04 -.100E-03 0.101E-03
   -.283E+01 -.623E+01 0.547E+00   0.349E+01 0.736E+01 -.286E+00   -.407E+00 -.165E+01 -.124E+00   -.528E-04 0.100E-03 -.101E-03
   0.283E+01 0.623E+01 -.547E+00   -.349E+01 -.736E+01 0.286E+00   0.407E+00 0.165E+01 0.124E+00   0.528E-04 -.100E-03 0.101E-03
   -.283E+01 -.623E+01 0.547E+00   0.349E+01 0.736E+01 -.286E+00   -.407E+00 -.165E+01 -.124E+00   -.528E-04 0.100E-03 -.101E-03
 -----------------------------------------------------------------------------------------------
   0.808E-12 -.402E-12 0.645E-13   -.844E-14 0.178E-13 -.117E-14   0.167E-15 0.666E-15 0.000E+00   -.488E-15 -.493E-14 -.234E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.81351     -2.04742     -1.44196        -0.251542      0.516738     -0.137035
      2.17734     -2.48074     -1.65599         0.251542     -0.516738      0.137035
      2.09477     -0.65490      0.47875        -0.251542      0.516738     -0.137035
      3.45860     -1.08822      0.26473         0.251542     -0.516738      0.137035
      1.64721      0.23759     -1.05300        -0.251542      0.516738     -0.137035
      3.01104     -0.19573     -1.26703         0.251542     -0.516738      0.137035
      3.27882     -1.65217     -1.29534        -0.251542      0.516738     -0.137035
      4.64265     -2.08549     -1.50937         0.251542     -0.516738      0.137035
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.15439763 eV

  energy  without entropy=      -50.14458050  energy(sigma->0) =      -50.14948907
 
 d Force = 0.3838338E-02[-0.169E-02, 0.936E-02]  d Energy = 0.7520533E-03 0.309E-02
 d Force =-0.1756259E+00[-0.230E+00,-0.121E+00]  d Ewald  =-0.1752982E+00-0.328E-03


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


    POTLOK:  cpu time    0.0500: real time    0.0500


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




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


    WAVPRE:  cpu time    0.0093: real time    0.0093
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0420: real time    0.0420
     LOOP+:  cpu time    7.9406: real time    7.9419


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


    POTLOK:  cpu time    0.0446: real time    0.0446
    SETDIJ:  cpu time    0.0056: real time    0.0056
     EDDAV:  cpu time    0.9647: real time    0.9647
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0880: real time    0.0880
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1060: real time    1.1061

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1229910E-01  (-0.6290050E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7837810 magnetization 

 Broyden mixing:
  rms(total) = 0.19630E-01    rms(broyden)= 0.19621E-01
  rms(prec ) = 0.40574E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.39429677
  -Hartree energ DENC   =       -70.11787110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.48713386
  PAW double counting   =      3684.16897044    -3689.80504943
  entropy T*S    EENTRO =        -0.00751203
  eigenvalues    EBANDS =       123.76584898
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.16669675 eV

  energy without entropy =      -50.15918472  energy(sigma->0) =      -50.16294073


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0439
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.1123: real time    1.1124
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0873: real time    0.0873
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2522: real time    1.2523

 eigenvalue-minimisations  :  1866
 total energy-change (2. order) : 0.5136988E-04  (-0.8408975E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7838177 magnetization 

 Broyden mixing:
  rms(total) = 0.10667E-01    rms(broyden)= 0.10666E-01
  rms(prec ) = 0.21721E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9543
  1.9543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.39429677
  -Hartree energ DENC   =       -70.10614536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.48773005
  PAW double counting   =      3686.11053285    -3691.74788563
  entropy T*S    EENTRO =        -0.00769228
  eigenvalues    EBANDS =       123.75503245
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.16664538 eV

  energy without entropy =      -50.15895309  energy(sigma->0) =      -50.16279923


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0444
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.1287: real time    1.1291
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0936: real time    0.0936
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2755: real time    1.2760

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) : 0.2931510E-03  (-0.7680752E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7837481 magnetization 

 Broyden mixing:
  rms(total) = 0.12598E-02    rms(broyden)= 0.12593E-02
  rms(prec ) = 0.22781E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5465
  1.0395  2.0535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.39429677
  -Hartree energ DENC   =       -70.11068626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.48979702
  PAW double counting   =      3686.98910390    -3692.62827041
  entropy T*S    EENTRO =        -0.00787892
  eigenvalues    EBANDS =       123.75979991
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.16635222 eV

  energy without entropy =      -50.15847330  energy(sigma->0) =      -50.16241276


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0496
    SETDIJ:  cpu time    0.0060: real time    0.0060
     EDDAV:  cpu time    1.0786: real time    1.0792
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0913: real time    0.0913
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2289: real time    1.2295

 eigenvalue-minimisations  :  1658
 total energy-change (2. order) :-0.6279505E-05  (-0.7975539E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7837463 magnetization 

 Broyden mixing:
  rms(total) = 0.95172E-03    rms(broyden)= 0.95170E-03
  rms(prec ) = 0.14082E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7391
  1.2188  2.2938  1.7047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.39429677
  -Hartree energ DENC   =       -70.11434196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49005367
  PAW double counting   =      3687.06815181    -3692.70739319
  entropy T*S    EENTRO =        -0.00786706
  eigenvalues    EBANDS =       123.76325569
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.16635850 eV

  energy without entropy =      -50.15849144  energy(sigma->0) =      -50.16242497


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0462
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    0.7796: real time    0.7796
       DOS:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.8337: real time    0.8338

 eigenvalue-minimisations  :  1070
 total energy-change (2. order) :-0.8415736E-07  (-0.1126659E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7837463 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.39429677
  -Hartree energ DENC   =       -70.11789029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49037545
  PAW double counting   =      3687.26288085    -3692.90229476
  entropy T*S    EENTRO =        -0.00786106
  eigenvalues    EBANDS =       123.76664869
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.16635859 eV

  energy without entropy =      -50.15849753  energy(sigma->0) =      -50.16242806


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0017       2 -42.0017       3 -42.0017       4 -42.0017       5 -42.0017
       6 -42.0017       7 -42.0017       8 -42.0017
 
 
 
 E-fermi :  17.1893     XC(G=0): -14.8123     alpha+bet :-22.8049

 Fermi energy:        17.1893300130

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0358      2.00000
      2      -5.7241      2.00000
      3      -1.7351      2.00000
      4      -1.6468      2.00000
      5       1.5201      2.00000
      6       2.1313      2.00000
      7       2.8927      2.00000
      8       3.3661      2.00000
      9       4.1201      2.00000
     10       6.8937      2.00000
     11       7.2659      2.00000
     12       7.3281      2.00000
     13       8.4888      2.00000
     14       8.6004      2.00000
     15      12.6655      2.00000
     16      17.4869      0.00003
     17      18.1214      0.00000
     18      18.6655      0.00000
     19      19.3249      0.00000
     20      19.3509      0.00000
     21      20.2912      0.00000
     22      20.6732      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1514      2.00000
      2      -4.3674      2.00000
      3      -3.9314      2.00000
      4      -1.4506      2.00000
      5       0.4044      2.00000
      6       1.3822      2.00000
      7       2.2242      2.00000
      8       2.4806      2.00000
      9       4.5071      2.00000
     10       4.5607      2.00000
     11       5.5210      2.00000
     12       6.0992      2.00000
     13       6.3087      2.00000
     14      11.5327      2.00000
     15      14.2443      2.00000
     16      14.7661      2.00000
     17      18.9773      0.00000
     18      19.5980      0.00000
     19      21.4608      0.00000
     20      23.0593      0.00000
     21      23.2075      0.00000
     22      23.9408      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3814      2.00000
      2      -5.2217      2.00000
      3      -3.8673      2.00000
      4      -2.7573      2.00000
      5       0.0460      2.00000
      6       0.0617      2.00000
      7       2.4501      2.00000
      8       3.8728      2.00000
      9       4.5562      2.00000
     10       4.5968      2.00000
     11       5.9973      2.00000
     12       8.4730      2.00000
     13       8.9782      2.00000
     14       9.5555      2.00000
     15      13.6937      2.00000
     16      15.9955      2.00000
     17      16.4428      2.00000
     18      17.8081      0.00000
     19      21.0575      0.00000
     20      22.4689      0.00000
     21      23.0834      0.00000
     22      23.9044      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7793      2.00000
      2      -5.2326      2.00000
      3      -3.7116      2.00000
      4      -1.5982      2.00000
      5       0.2273      2.00000
      6       2.1965      2.00000
      7       4.0469      2.00000
      8       4.2921      2.00000
      9       4.8701      2.00000
     10       4.8724      2.00000
     11       7.8663      2.00000
     12       8.6426      2.00000
     13       9.4546      2.00000
     14      10.4358      2.00000
     15      13.1854      2.00000
     16      15.4915      2.00000
     17      16.4681      2.00000
     18      18.4317      0.00000
     19      19.0912      0.00000
     20      19.3706      0.00000
     21      19.4587      0.00000
     22      21.4484      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8715      2.00000
      2      -6.0501      2.00000
      3      -4.9091      2.00000
      4      -0.8850      2.00000
      5      -0.3965      2.00000
      6       1.8447      2.00000
      7       2.2003      2.00000
      8       5.6797      2.00000
      9       6.0991      2.00000
     10       6.6878      2.00000
     11       6.9602      2.00000
     12       7.3348      2.00000
     13       8.5909      2.00000
     14      10.3856      2.00000
     15      14.9773      2.00000
     16      17.5256      0.00000
     17      17.7029      0.00000
     18      18.5450      0.00000
     19      19.3086      0.00000
     20      20.9970      0.00000
     21      21.1267      0.00000
     22      22.5195      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5730      2.00000
      2      -4.9305      2.00000
      3      -2.7510      2.00000
      4      -2.4835      2.00000
      5      -1.1215      2.00000
      6       1.6299      2.00000
      7       2.1357      2.00000
      8       2.7955      2.00000
      9       3.9030      2.00000
     10       3.9429      2.00000
     11       5.3325      2.00000
     12       5.5497      2.00000
     13       8.7208      2.00000
     14       9.2140      2.00000
     15      16.8702      1.99999
     16      19.9735      0.00000
     17      20.0683      0.00000
     18      20.7868      0.00000
     19      21.8914      0.00000
     20      21.9890      0.00000
     21      22.6026      0.00000
     22      23.0962      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.9074      2.00000
      2      -6.0905      2.00000
      3      -5.3042      2.00000
      4      -0.7744      2.00000
      5      -0.5060      2.00000
      6      -0.3388      2.00000
      7       1.8747      2.00000
      8       2.5469      2.00000
      9       3.2103      2.00000
     10       4.6104      2.00000
     11       7.2927      2.00000
     12       7.6767      2.00000
     13       7.9704      2.00000
     14      12.0903      2.00000
     15      15.7450      2.00000
     16      16.3585      2.00000
     17      19.4473      0.00000
     18      20.0184      0.00000
     19      20.8512      0.00000
     20      21.9873      0.00000
     21      23.9046      0.00000
     22      24.4861      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0463      2.00000
      2      -7.5124      2.00000
      3      -3.8124      2.00000
      4      -1.7850      2.00000
      5      -0.4087      2.00000
      6       0.2203      2.00000
      7       2.2859      2.00000
      8       4.2558      2.00000
      9       6.0892      2.00000
     10       8.1987      2.00000
     11       8.8239      2.00000
     12      10.3091      2.00000
     13      10.3391      2.00000
     14      11.6971      2.00000
     15      13.1174      2.00000
     16      14.1662      2.00000
     17      17.1046      1.76919
     18      17.4636      0.00011
     19      17.5411      0.00000
     20      20.8953      0.00000
     21      22.1981      0.00000
     22      22.9281      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1179      2.00000
      2      -7.3199      2.00000
      3      -3.3851      2.00000
      4      -2.8977      2.00000
      5      -0.2638      2.00000
      6      -0.0524      2.00000
      7       3.0597      2.00000
      8       5.4444      2.00000
      9       6.0563      2.00000
     10       7.0534      2.00000
     11       8.8400      2.00000
     12      10.2615      2.00000
     13      10.6163      2.00000
     14      10.8425      2.00000
     15      13.6032      2.00000
     16      13.9043      2.00000
     17      17.0480      1.95432
     18      18.0491      0.00000
     19      18.5018      0.00000
     20      19.9671      0.00000
     21      21.7705      0.00000
     22      22.7583      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6399      2.00000
      2      -6.1034      2.00000
      3      -5.6120      2.00000
      4      -1.6332      2.00000
      5      -0.7844      2.00000
      6       0.8230      2.00000
      7       2.5697      2.00000
      8       3.0468      2.00000
      9       3.2324      2.00000
     10       3.4479      2.00000
     11       7.3024      2.00000
     12       7.4315      2.00000
     13       8.7756      2.00000
     14      11.0398      2.00000
     15      15.5735      2.00000
     16      17.6662      0.00000
     17      19.6457      0.00000
     18      20.0167      0.00000
     19      20.8123      0.00000
     20      21.2502      0.00000
     21      21.9126      0.00000
     22      22.5650      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7613      2.00000
      2      -4.2802      2.00000
      3      -2.4248      2.00000
      4      -2.3099      2.00000
      5      -1.0525      2.00000
      6       0.4831      2.00000
      7       0.6808      2.00000
      8       2.4620      2.00000
      9       3.4596      2.00000
     10       5.5876      2.00000
     11       5.6594      2.00000
     12       5.7922      2.00000
     13       9.0345      2.00000
     14       9.6642      2.00000
     15      18.1402      0.00000
     16      19.1016      0.00000
     17      20.2526      0.00000
     18      20.5436      0.00000
     19      21.0619      0.00000
     20      22.3034      0.00000
     21      22.3962      0.00000
     22      23.1227      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9989      2.00000
      2      -5.9196      2.00000
      3      -4.0748      2.00000
      4      -1.6762      2.00000
      5      -1.1133      2.00000
      6       1.8272      2.00000
      7       2.8811      2.00000
      8       4.7276      2.00000
      9       5.7310      2.00000
     10       6.6213      2.00000
     11       6.8966      2.00000
     12       8.3349      2.00000
     13       8.9646      2.00000
     14      11.1507      2.00000
     15      16.6089      2.00000
     16      16.7176      2.00000
     17      17.6007      0.00000
     18      17.8977      0.00000
     19      20.0968      0.00000
     20      20.1198      0.00000
     21      20.9313      0.00000
     22      21.7881      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7856      2.00000
      2      -5.2103      2.00000
      3      -3.4593      2.00000
      4      -1.6214      2.00000
      5      -0.3484      2.00000
      6       1.6208      2.00000
      7       3.8338      2.00000
      8       4.7268      2.00000
      9       5.0851      2.00000
     10       6.1800      2.00000
     11       7.5791      2.00000
     12       8.4712      2.00000
     13       9.7727      2.00000
     14      10.0919      2.00000
     15      13.5052      2.00000
     16      15.4827      2.00000
     17      16.5288      2.00000
     18      18.2435      0.00000
     19      18.2673      0.00000
     20      18.7865      0.00000
     21      19.5907      0.00000
     22      21.5529      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3312      2.00000
      2      -5.4157      2.00000
      3      -3.4883      2.00000
      4      -3.1487      2.00000
      5       0.4323      2.00000
      6       0.7796      2.00000
      7       1.1131      2.00000
      8       3.5515      2.00000
      9       3.6381      2.00000
     10       6.0369      2.00000
     11       7.3800      2.00000
     12       8.5842      2.00000
     13       8.6337      2.00000
     14       8.7741      2.00000
     15      13.7587      2.00000
     16      15.9370      2.00000
     17      16.3814      2.00000
     18      17.9344      0.00000
     19      21.1635      0.00000
     20      21.1968      0.00000
     21      22.9250      0.00000
     22      22.9626      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2689      2.00000
      2      -3.8130      2.00000
      3      -3.5376      2.00000
      4      -1.8186      2.00000
      5      -0.1855      2.00000
      6       1.0111      2.00000
      7       1.9924      2.00000
      8       2.6183      2.00000
      9       2.9397      2.00000
     10       5.4398      2.00000
     11       6.2279      2.00000
     12       6.3217      2.00000
     13       7.8652      2.00000
     14       9.8170      2.00000
     15      14.6819      2.00000
     16      15.2381      2.00000
     17      19.8777      0.00000
     18      21.0218      0.00000
     19      21.5151      0.00000
     20      21.6906      0.00000
     21      22.0083      0.00000
     22      23.7525      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0965      2.00000
      2      -5.3090      2.00000
      3      -2.2198      2.00000
      4      -1.4743      2.00000
      5       1.2168      2.00000
      6       2.3558      2.00000
      7       2.6035      2.00000
      8       3.0838      2.00000
      9       4.8647      2.00000
     10       6.1160      2.00000
     11       6.4013      2.00000
     12       6.7732      2.00000
     13       9.7549      2.00000
     14      10.0140      2.00000
     15      13.6746      2.00000
     16      16.1576      2.00000
     17      17.7283      0.00000
     18      17.8070      0.00000
     19      19.3441      0.00000
     20      19.6506      0.00000
     21      21.1057      0.00000
     22      21.2668      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0312      2.00000
      2      -8.4049      2.00000
      3      -0.9760      2.00000
      4       1.1681      2.00000
      5       1.8317      2.00000
      6       2.1747      2.00000
      7       2.3698      2.00000
      8       4.0527      2.00000
      9       4.1715      2.00000
     10       5.4136      2.00000
     11       5.7789      2.00000
     12       6.3541      2.00000
     13       8.2558      2.00000
     14       8.6622      2.00000
     15      13.8409      2.00000
     16      19.0075      0.00000
     17      19.0115      0.00000
     18      19.0225      0.00000
     19      20.0610      0.00000
     20      20.1110      0.00000
     21      20.4947      0.00000
     22      20.7257      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1072      2.00000
      2      -6.7783      2.00000
      3      -3.2036      2.00000
      4      -1.0912      2.00000
      5      -0.6275      2.00000
      6       2.2620      2.00000
      7       2.6337      2.00000
      8       2.9362      2.00000
      9       3.1838      2.00000
     10       4.8717      2.00000
     11       4.9354      2.00000
     12       6.3417      2.00000
     13       8.1529      2.00000
     14      12.9510      2.00000
     15      15.0073      2.00000
     16      15.6816      2.00000
     17      16.8414      2.00000
     18      18.0338      0.00000
     19      21.1062      0.00000
     20      22.0252      0.00000
     21      23.6242      0.00000
     22      23.9757      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5068      2.00000
      2      -5.4646      2.00000
      3      -4.2089      2.00000
      4      -3.9958      2.00000
      5      -1.5752      2.00000
      6       0.2427      2.00000
      7       3.1533      2.00000
      8       4.1013      2.00000
      9       5.7544      2.00000
     10       6.3449      2.00000
     11       7.0959      2.00000
     12       8.5098      2.00000
     13       9.2912      2.00000
     14      10.8654      2.00000
     15      11.3897      2.00000
     16      12.7167      2.00000
     17      18.1718      0.00000
     18      18.9778      0.00000
     19      20.7878      0.00000
     20      22.0323      0.00000
     21      22.4223      0.00000
     22      22.9637      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8299      2.00000
      2      -7.9786      2.00000
      3      -3.1249      2.00000
      4      -0.7060      2.00000
      5       2.2662      2.00000
      6       2.5129      2.00000
      7       2.9715      2.00000
      8       4.7945      2.00000
      9       4.9832      2.00000
     10       5.8679      2.00000
     11       5.8715      2.00000
     12       7.7629      2.00000
     13       8.0941      2.00000
     14      10.8874      2.00000
     15      14.6628      2.00000
     16      16.1048      2.00000
     17      17.2961      0.13100
     18      17.4281      0.00074
     19      17.6848      0.00000
     20      18.6839      0.00000
     21      22.2461      0.00000
     22      22.9875      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8111      2.00000
      2      -7.4717      2.00000
      3      -5.2711      2.00000
      4      -3.0019      2.00000
      5       1.0802      2.00000
      6       3.9917      2.00000
      7       4.5658      2.00000
      8       5.3863      2.00000
      9       6.1900      2.00000
     10       6.3389      2.00000
     11       7.0912      2.00000
     12       7.2319      2.00000
     13       7.6718      2.00000
     14       8.8459      2.00000
     15      14.1793      2.00000
     16      17.2147      0.71933
     17      17.8669      0.00000
     18      17.9745      0.00000
     19      18.8151      0.00000
     20      22.1187      0.00000
     21      22.3226      0.00000
     22      23.0901      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4790      2.00000
      2      -6.5469      2.00000
      3      -2.9006      2.00000
      4      -1.6951      2.00000
      5      -0.6091      2.00000
      6      -0.3456      2.00000
      7       0.6755      2.00000
      8       1.6704      2.00000
      9       5.2577      2.00000
     10       5.2597      2.00000
     11       6.3011      2.00000
     12       6.9213      2.00000
     13      10.3270      2.00000
     14      11.0947      2.00000
     15      14.9526      2.00000
     16      17.1001      1.79289
     17      18.6464      0.00000
     18      20.3507      0.00000
     19      21.2467      0.00000
     20      22.0348      0.00000
     21      22.3309      0.00000
     22      22.4976      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3729      2.00000
      2      -5.1707      2.00000
      3      -4.5520      2.00000
      4      -3.4005      2.00000
      5      -2.6674      2.00000
      6      -2.5230      2.00000
      7       3.9599      2.00000
      8       4.5423      2.00000
      9       5.3693      2.00000
     10       6.0186      2.00000
     11       7.0008      2.00000
     12       7.1358      2.00000
     13       8.9665      2.00000
     14      12.5205      2.00000
     15      15.0128      2.00000
     16      16.6728      2.00000
     17      17.2493      0.39632
     18      18.4549      0.00000
     19      19.2459      0.00000
     20      21.6516      0.00000
     21      21.7373      0.00000
     22      21.7489      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0430      2.00000
      2      -6.7957      2.00000
      3      -6.4665      2.00000
      4      -4.2867      2.00000
      5       1.3502      2.00000
      6       2.2498      2.00000
      7       4.1288      2.00000
      8       4.7550      2.00000
      9       6.9272      2.00000
     10       7.2798      2.00000
     11       8.2787      2.00000
     12       8.3230      2.00000
     13      11.1194      2.00000
     14      12.2442      2.00000
     15      12.3664      2.00000
     16      13.1361      2.00000
     17      16.8388      2.00000
     18      17.0972      1.80731
     19      18.3233      0.00000
     20      19.5837      0.00000
     21      22.6056      0.00000
     22      22.9458      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2533      2.00000
      2      -6.2248      2.00000
      3      -6.1314      2.00000
      4      -5.2083      2.00000
      5       0.7935      2.00000
      6       3.3710      2.00000
      7       3.6855      2.00000
      8       6.1793      2.00000
      9       6.7784      2.00000
     10       6.9995      2.00000
     11       7.3517      2.00000
     12       8.7878      2.00000
     13      10.9259      2.00000
     14      11.2534      2.00000
     15      12.4539      2.00000
     16      13.7088      2.00000
     17      16.9578      1.99894
     18      17.7919      0.00000
     19      18.4452      0.00000
     20      18.7349      0.00000
     21      21.8079      0.00000
     22      22.3322      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.6038      2.00000
      2      -5.5536      2.00000
      3      -5.2020      2.00000
      4      -3.3727      2.00000
      5      -3.2952      2.00000
      6      -1.6737      2.00000
      7       3.8809      2.00000
      8       5.1727      2.00000
      9       5.5137      2.00000
     10       5.6173      2.00000
     11       6.5295      2.00000
     12       8.3888      2.00000
     13       8.6970      2.00000
     14      10.7199      2.00000
     15      15.8674      2.00000
     16      17.7562      0.00000
     17      18.0064      0.00000
     18      18.0536      0.00000
     19      18.6022      0.00000
     20      20.0004      0.00000
     21      21.3124      0.00000
     22      22.0022      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0498      2.00000
      2      -5.5808      2.00000
      3      -2.3366      2.00000
      4      -1.5489      2.00000
      5      -1.5296      2.00000
      6      -0.4583      2.00000
      7       0.3904      2.00000
      8       1.4170      2.00000
      9       3.5586      2.00000
     10       5.9753      2.00000
     11       7.3292      2.00000
     12       7.3441      2.00000
     13      10.5017      2.00000
     14      11.8625      2.00000
     15      15.2016      2.00000
     16      17.8388      0.00000
     17      18.7654      0.00000
     18      20.1496      0.00000
     19      20.7646      0.00000
     20      21.0541      0.00000
     21      21.1608      0.00000
     22      22.1770      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1915      2.00000
      2      -6.8459      2.00000
      3      -4.8894      2.00000
      4      -3.6003      2.00000
      5       1.4624      2.00000
      6       2.7015      2.00000
      7       3.6101      2.00000
      8       5.8045      2.00000
      9       6.3917      2.00000
     10       6.4479      2.00000
     11       7.1725      2.00000
     12       7.6658      2.00000
     13       8.0523      2.00000
     14       9.6355      2.00000
     15      14.9524      2.00000
     16      16.7952      2.00000
     17      17.5293      0.00000
     18      18.1231      0.00000
     19      19.5623      0.00000
     20      21.3438      0.00000
     21      21.4169      0.00000
     22      23.8671      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8474      2.00000
      2      -7.9558      2.00000
      3      -2.3885      2.00000
      4      -1.8078      2.00000
      5       1.6960      2.00000
      6       2.4169      2.00000
      7       3.7740      2.00000
      8       4.6106      2.00000
      9       5.5399      2.00000
     10       5.5735      2.00000
     11       6.6368      2.00000
     12       7.5153      2.00000
     13       8.2658      2.00000
     14      10.5894      2.00000
     15      15.4640      2.00000
     16      16.1686      2.00000
     17      17.1530      1.39217
     18      17.3363      0.03767
     19      17.5529      0.00000
     20      19.0151      0.00000
     21      19.9596      0.00000
     22      21.3269      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3521      2.00000
      2      -5.7359      2.00000
      3      -4.8263      2.00000
      4      -2.9693      2.00000
      5      -1.0511      2.00000
      6      -0.9046      2.00000
      7       2.5572      2.00000
      8       5.6916      2.00000
      9       5.8371      2.00000
     10       6.0577      2.00000
     11       7.6423      2.00000
     12       8.0392      2.00000
     13       9.3989      2.00000
     14       9.7745      2.00000
     15      11.2601      2.00000
     16      13.8074      2.00000
     17      19.2659      0.00000
     18      19.4649      0.00000
     19      19.5432      0.00000
     20      20.5089      0.00000
     21      20.7602      0.00000
     22      21.9773      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4635      2.00000
      2      -6.1722      2.00000
      3      -2.8337      2.00000
      4      -1.7537      2.00000
      5       0.0633      2.00000
      6       0.8233      2.00000
      7       1.8655      2.00000
      8       3.4389      2.00000
      9       3.8750      2.00000
     10       4.2749      2.00000
     11       4.5643      2.00000
     12       7.9951      2.00000
     13       9.8261      2.00000
     14       9.8836      2.00000
     15      15.3798      2.00000
     16      17.6104      0.00000
     17      18.1950      0.00000
     18      18.5273      0.00000
     19      20.4930      0.00000
     20      20.5995      0.00000
     21      21.5164      0.00000
     22      23.4647      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2135      2.00000
      2      -8.1016      2.00000
      3      -0.4852      2.00000
      4       0.4883      2.00000
      5       1.5459      2.00000
      6       1.7148      2.00000
      7       2.9316      2.00000
      8       4.1086      2.00000
      9       4.3014      2.00000
     10       4.8593      2.00000
     11       4.8988      2.00000
     12       7.5389      2.00000
     13       7.5428      2.00000
     14      10.1376      2.00000
     15      15.9940      2.00000
     16      16.4423      2.00000
     17      17.9226      0.00000
     18      18.1705      0.00000
     19      20.0264      0.00000
     20      20.2084      0.00000
     21      21.4244      0.00000
     22      22.5640      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
  9.239  12.264   0.001   0.000   0.001  -0.004  -0.001  -0.002
 12.264  16.277   0.002   0.000   0.001  -0.005  -0.001  -0.002
  0.001   0.002  -3.479  -0.000  -0.000   6.807   0.001  -0.000
  0.000   0.000  -0.000  -3.473  -0.002   0.001   6.795   0.005
  0.001   0.001  -0.000  -0.002  -3.478  -0.000   0.005   6.804
 -0.004  -0.005   6.807   0.001  -0.000 -15.399  -0.001   0.001
 -0.001  -0.001   0.001   6.795   0.005  -0.001 -15.377  -0.009
 -0.002  -0.002  -0.000   0.005   6.804   0.001  -0.009 -15.392
 total augmentation occupancy for first ion, spin component:           1
  8.810  -4.222  -0.040  -0.113  -0.028   0.006  -0.007  -0.002
 -4.222   2.224   0.004   0.064   0.010  -0.008   0.000   0.000
 -0.040   0.004   1.685   0.069   0.026   0.159   0.014   0.003
 -0.113   0.064   0.069   1.509  -0.005   0.014   0.105   0.008
 -0.028   0.010   0.026  -0.005   1.796   0.003   0.008   0.170
  0.006  -0.008   0.159   0.014   0.003   0.018   0.001   0.000
 -0.007   0.000   0.014   0.105   0.008   0.001   0.013   0.001
 -0.002   0.000   0.003   0.008   0.170   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0871: real time    0.0871
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.2157: real time    0.2157
    STRESS:  cpu time    0.4506: real time    0.4508
    FORCOR:  cpu time    0.0496: real time    0.0497
    FORHAR:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0013: real time    0.0013
    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   149.53378   149.53378   149.53378
  Ewald    -493.92953  -478.15088  -571.31629   -10.01522     2.24598    52.65739
  Hartree    15.95593    26.81739    27.34389    -5.23842    -6.82952    10.23115
  E(xc)    -126.74087  -126.66424  -126.73307    -0.00755    -0.08855     0.28499
  Local     -23.23336   -46.54224    27.71767    14.48085     5.36508   -53.94675
  n-local   -24.81381   -24.44967   -36.00756     0.55479     2.35480     1.01119
  augment    -3.23225    -3.24376    -3.04971    -0.00457    -0.02031    -0.06507
  Kinetic   520.64255   522.41187   616.42816    -2.48964   -20.96304   -14.35399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.18243    19.71225    83.91687    -2.71976   -17.93555    -4.18109
  in kB     646.29439   898.28881  3824.09773  -123.93966  -817.32448  -190.53252
  external pressure =     1789.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.198E+01 0.560E+01 -.683E+00   -.256E+01 -.677E+01 0.411E+00   0.396E+00 0.161E+01 0.127E+00   0.442E-04 0.360E-03 0.530E-04
   -.198E+01 -.560E+01 0.683E+00   0.256E+01 0.677E+01 -.411E+00   -.396E+00 -.161E+01 -.127E+00   -.442E-04 -.360E-03 -.530E-04
   0.198E+01 0.560E+01 -.683E+00   -.256E+01 -.677E+01 0.411E+00   0.396E+00 0.161E+01 0.127E+00   0.442E-04 0.360E-03 0.530E-04
   -.198E+01 -.560E+01 0.683E+00   0.256E+01 0.677E+01 -.411E+00   -.396E+00 -.161E+01 -.127E+00   -.442E-04 -.360E-03 -.530E-04
   0.198E+01 0.560E+01 -.683E+00   -.256E+01 -.677E+01 0.411E+00   0.396E+00 0.161E+01 0.127E+00   0.442E-04 0.360E-03 0.530E-04
   -.198E+01 -.560E+01 0.683E+00   0.256E+01 0.677E+01 -.411E+00   -.396E+00 -.161E+01 -.127E+00   -.442E-04 -.360E-03 -.530E-04
   0.198E+01 0.560E+01 -.683E+00   -.256E+01 -.677E+01 0.411E+00   0.396E+00 0.161E+01 0.127E+00   0.442E-04 0.360E-03 0.530E-04
   -.198E+01 -.560E+01 0.683E+00   0.256E+01 0.677E+01 -.411E+00   -.396E+00 -.161E+01 -.127E+00   -.442E-04 -.360E-03 -.530E-04
 -----------------------------------------------------------------------------------------------
   0.299E-12 0.586E-12 0.735E-12   -.577E-14 0.124E-13 0.272E-14   -.333E-15 0.666E-15 0.278E-16   0.632E-14 -.631E-14 -.385E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.81110     -2.04706     -1.44734        -0.186948      0.439309     -0.144953
      2.17975     -2.48110     -1.65060         0.186948     -0.439309      0.144953
      2.09235     -0.65454      0.47337        -0.186948      0.439309     -0.144953
      3.46101     -1.08858      0.27011         0.186948     -0.439309      0.144953
      1.64480      0.23795     -1.05839        -0.186948      0.439309     -0.144953
      3.01345     -0.19609     -1.26165         0.186948     -0.439309      0.144953
      3.27641     -1.65181     -1.30072        -0.186948      0.439309     -0.144953
      4.64507     -2.08585     -1.50398         0.186948     -0.439309      0.144953
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.16635859 eV

  energy  without entropy=      -50.15849753  energy(sigma->0) =      -50.16242806
 
 d Force = 0.1167275E-01[ 0.111E-01, 0.122E-01]  d Energy = 0.1196096E-01-0.288E-03
 d Force = 0.2322404E-01[ 0.124E-01, 0.340E-01]  d Ewald  = 0.2315422E-01 0.698E-04


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


    POTLOK:  cpu time    0.0545: real time    0.0546


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.011961  1 .order   -0.011673   -0.012236   -0.011109
  (g-gl).g = 0.102E+00      g.g   = 0.135E+00  gl.gl    = 0.354E-01
 g(Force)  = 0.135E+00   g(Stress)= 0.000E+00 ortho     = 0.395E-02
 gamma     =   2.87836
 trial     =   0.08376
 opt step  =   0.33504  (harmonic =   0.90914) maximal distance =0.02153849
 next E    =   -50.220805   (d E  =  -0.06641)


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


    WAVPRE:  cpu time    0.0095: real time    0.0095
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0434: real time    0.0434
     LOOP+:  cpu time    6.6342: real time    6.6360


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


    POTLOK:  cpu time    0.0503: real time    0.0503
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.0048: real time    1.0061
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0878: real time    0.0878
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1520: real time    1.1534

 eigenvalue-minimisations  :  1438
 total energy-change (2. order) :-0.3580561E-02  (-0.5629566E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7863236 magnetization 

 Broyden mixing:
  rms(total) = 0.49215E-01    rms(broyden)= 0.49186E-01
  rms(prec ) = 0.95456E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.34046235
  -Hartree energ DENC   =       -69.90325980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.48603890
  PAW double counting   =      3687.28460589    -3692.92400873
  entropy T*S    EENTRO =        -0.00686036
  eigenvalues    EBANDS =       123.49792807
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.16993906 eV

  energy without entropy =      -50.16307871  energy(sigma->0) =      -50.16650889


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0437
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.1766: real time    1.1768
       DOS:  cpu time    0.0026: real time    0.0026
    CHARGE:  cpu time    0.1039: real time    0.1040
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.3337: real time    1.3341

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.2718017E-02  (-0.7334643E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7866639 magnetization 

 Broyden mixing:
  rms(total) = 0.27943E-01    rms(broyden)= 0.27941E-01
  rms(prec ) = 0.54265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8846
  1.8846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.34046235
  -Hartree energ DENC   =       -69.94195731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49206299
  PAW double counting   =      3696.44446950    -3702.08776002
  entropy T*S    EENTRO =        -0.00682068
  eigenvalues    EBANDS =       123.53173148
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.17265708 eV

  energy without entropy =      -50.16583640  energy(sigma->0) =      -50.16924674


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0511
    SETDIJ:  cpu time    0.0064: real time    0.0064
     EDDAV:  cpu time    1.0891: real time    1.0894
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0877: real time    0.0877
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2375: real time    1.2379

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1756562E-02  (-0.4346537E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7862686 magnetization 

 Broyden mixing:
  rms(total) = 0.30201E-02    rms(broyden)= 0.30190E-02
  rms(prec ) = 0.52793E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5601
  1.0224  2.0979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.34046235
  -Hartree energ DENC   =       -70.05203970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50455844
  PAW double counting   =      3699.11040122    -3704.76093631
  entropy T*S    EENTRO =        -0.00675601
  eigenvalues    EBANDS =       123.63825488
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.17090052 eV

  energy without entropy =      -50.16414451  energy(sigma->0) =      -50.16752251


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0441
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.1860: real time    1.1865
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0954: real time    0.0954
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.3345: real time    1.3351

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3546115E-04  (-0.4324095E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7862822 magnetization 

 Broyden mixing:
  rms(total) = 0.22893E-02    rms(broyden)= 0.22892E-02
  rms(prec ) = 0.32820E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6400
  1.1252  1.6388  2.1560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.34046235
  -Hartree energ DENC   =       -70.05476510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50466562
  PAW double counting   =      3699.41485748    -3705.06513545
  entropy T*S    EENTRO =        -0.00676195
  eigenvalues    EBANDS =       123.64058645
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.17093598 eV

  energy without entropy =      -50.16417404  energy(sigma->0) =      -50.16755501


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0493
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    1.2018: real time    1.2025
       DOS:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2596: real time    1.2603

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3520818E-06  (-0.5628577E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7862822 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.34046235
  -Hartree energ DENC   =       -70.06086786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50518925
  PAW double counting   =      3699.97378925    -3705.62410990
  entropy T*S    EENTRO =        -0.00676561
  eigenvalues    EBANDS =       123.64621157
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.17093633 eV

  energy without entropy =      -50.16417072  energy(sigma->0) =      -50.16755353


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9965       2 -41.9965       3 -41.9965       4 -41.9965       5 -41.9965
       6 -41.9965       7 -41.9965       8 -41.9965
 
 
 
 E-fermi :  17.1618     XC(G=0): -14.8116     alpha+bet :-22.8049

 Fermi energy:        17.1617513714

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0242      2.00000
      2      -5.7103      2.00000
      3      -1.7203      2.00000
      4      -1.6221      2.00000
      5       1.5545      2.00000
      6       2.1901      2.00000
      7       2.8578      2.00000
      8       3.3304      2.00000
      9       4.1814      2.00000
     10       6.9014      2.00000
     11       7.1209      2.00000
     12       7.1613      2.00000
     13       8.6366      2.00000
     14       8.6720      2.00000
     15      12.4080      2.00000
     16      17.5777      0.00000
     17      18.0234      0.00000
     18      18.7603      0.00000
     19      19.0223      0.00000
     20      19.5451      0.00000
     21      20.3432      0.00000
     22      20.6024      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1385      2.00000
      2      -4.3189      2.00000
      3      -3.9130      2.00000
      4      -1.5446      2.00000
      5       0.4426      2.00000
      6       1.4258      2.00000
      7       2.2538      2.00000
      8       2.5122      2.00000
      9       4.4313      2.00000
     10       4.5184      2.00000
     11       5.4306      2.00000
     12       6.1417      2.00000
     13       6.3174      2.00000
     14      11.4940      2.00000
     15      14.3021      2.00000
     16      14.8122      2.00000
     17      18.8698      0.00000
     18      19.7184      0.00000
     19      21.3718      0.00000
     20      22.9363      0.00000
     21      23.1951      0.00000
     22      23.8362      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3692      2.00000
      2      -5.2040      2.00000
      3      -3.8145      2.00000
      4      -2.7499      2.00000
      5      -0.0752      2.00000
      6       0.1353      2.00000
      7       2.4305      2.00000
      8       3.7811      2.00000
      9       4.5725      2.00000
     10       4.6612      2.00000
     11       5.8758      2.00000
     12       8.5095      2.00000
     13       9.0178      2.00000
     14       9.6269      2.00000
     15      13.6619      2.00000
     16      15.7722      2.00000
     17      16.7262      2.00000
     18      17.7626      0.00000
     19      20.9449      0.00000
     20      22.6426      0.00000
     21      23.1428      0.00000
     22      23.7639      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7681      2.00000
      2      -5.2221      2.00000
      3      -3.6835      2.00000
      4      -1.5642      2.00000
      5       0.2457      2.00000
      6       2.2406      2.00000
      7       4.0595      2.00000
      8       4.2980      2.00000
      9       4.7471      2.00000
     10       4.8172      2.00000
     11       7.6534      2.00000
     12       8.6638      2.00000
     13       9.6305      2.00000
     14      10.5977      2.00000
     15      12.9553      2.00000
     16      15.5872      2.00000
     17      16.3818      2.00000
     18      18.6074      0.00000
     19      18.7901      0.00000
     20      19.2397      0.00000
     21      19.5179      0.00000
     22      21.6116      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -6.0311      2.00000
      3      -4.8809      2.00000
      4      -0.9161      2.00000
      5      -0.4077      2.00000
      6       1.8466      2.00000
      7       2.2931      2.00000
      8       5.6542      2.00000
      9       5.9595      2.00000
     10       6.7032      2.00000
     11       6.9763      2.00000
     12       7.4239      2.00000
     13       8.4335      2.00000
     14      10.5571      2.00000
     15      14.7229      2.00000
     16      17.6766      0.00000
     17      17.8238      0.00000
     18      18.4011      0.00000
     19      19.2127      0.00000
     20      20.8989      0.00000
     21      21.0224      0.00000
     22      22.6909      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5589      2.00000
      2      -4.8451      2.00000
      3      -2.8923      2.00000
      4      -2.4613      2.00000
      5      -1.1001      2.00000
      6       1.6869      2.00000
      7       2.0905      2.00000
      8       2.7793      2.00000
      9       3.9107      2.00000
     10       3.9562      2.00000
     11       5.4171      2.00000
     12       5.6490      2.00000
     13       8.5762      2.00000
     14       9.0779      2.00000
     15      16.8507      1.99999
     16      19.9626      0.00000
     17      20.1317      0.00000
     18      20.7198      0.00000
     19      21.7522      0.00000
     20      22.1054      0.00000
     21      22.7247      0.00000
     22      22.9327      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8823      2.00000
      2      -6.0760      2.00000
      3      -5.2830      2.00000
      4      -0.7574      2.00000
      5      -0.5157      2.00000
      6      -0.4340      2.00000
      7       1.8604      2.00000
      8       2.6008      2.00000
      9       3.2330      2.00000
     10       4.6800      2.00000
     11       7.2849      2.00000
     12       7.5950      2.00000
     13       7.9071      2.00000
     14      12.0707      2.00000
     15      15.7801      2.00000
     16      16.4289      2.00000
     17      19.6496      0.00000
     18      19.9089      0.00000
     19      20.5908      0.00000
     20      21.9700      0.00000
     21      23.6774      0.00000
     22      24.4746      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0334      2.00000
      2      -7.4941      2.00000
      3      -3.7934      2.00000
      4      -1.7993      2.00000
      5      -0.3097      2.00000
      6       0.2445      2.00000
      7       2.2107      2.00000
      8       4.1284      2.00000
      9       6.0283      2.00000
     10       8.2781      2.00000
     11       8.5875      2.00000
     12      10.4144      2.00000
     13      10.4537      2.00000
     14      11.8129      2.00000
     15      13.2571      2.00000
     16      14.4147      2.00000
     17      16.7958      2.00000
     18      17.1832      0.76139
     19      17.4401      0.00008
     20      20.6928      0.00000
     21      22.3464      0.00000
     22      22.9242      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1032      2.00000
      2      -7.3040      2.00000
      3      -3.3872      2.00000
      4      -2.8300      2.00000
      5      -0.2091      2.00000
      6      -0.1623      2.00000
      7       3.1078      2.00000
      8       5.3584      2.00000
      9       5.9888      2.00000
     10       7.0891      2.00000
     11       8.6132      2.00000
     12      10.3323      2.00000
     13      10.7692      2.00000
     14      10.9353      2.00000
     15      13.7189      2.00000
     16      14.0341      2.00000
     17      16.8986      1.99980
     18      17.8404      0.00000
     19      18.4997      0.00000
     20      19.7424      0.00000
     21      21.5602      0.00000
     22      22.7278      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6210      2.00000
      2      -6.0864      2.00000
      3      -5.5719      2.00000
      4      -1.7284      2.00000
      5      -0.7776      2.00000
      6       0.8035      2.00000
      7       2.5787      2.00000
      8       3.0316      2.00000
      9       3.2902      2.00000
     10       3.5070      2.00000
     11       7.2267      2.00000
     12       7.4147      2.00000
     13       8.9103      2.00000
     14      10.8264      2.00000
     15      15.6403      2.00000
     16      17.8814      0.00000
     17      19.5430      0.00000
     18      20.0531      0.00000
     19      20.4758      0.00000
     20      21.1683      0.00000
     21      21.8693      0.00000
     22      22.4916      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7461      2.00000
      2      -4.2538      2.00000
      3      -2.4059      2.00000
      4      -2.2930      2.00000
      5      -1.0289      2.00000
      6       0.4324      2.00000
      7       0.5895      2.00000
      8       2.4866      2.00000
      9       3.5155      2.00000
     10       5.4905      2.00000
     11       5.7234      2.00000
     12       5.8664      2.00000
     13       9.0489      2.00000
     14       9.5144      2.00000
     15      18.2526      0.00000
     16      19.0386      0.00000
     17      20.3759      0.00000
     18      20.4982      0.00000
     19      21.0358      0.00000
     20      21.9604      0.00000
     21      22.2716      0.00000
     22      23.3354      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9856      2.00000
      2      -5.9039      2.00000
      3      -4.0793      2.00000
      4      -1.5967      2.00000
      5      -1.0750      2.00000
      6       1.7479      2.00000
      7       2.8925      2.00000
      8       4.5921      2.00000
      9       5.6478      2.00000
     10       6.6657      2.00000
     11       6.9914      2.00000
     12       8.1577      2.00000
     13       9.0781      2.00000
     14      11.3958      2.00000
     15      16.3908      2.00000
     16      16.4150      2.00000
     17      17.7839      0.00000
     18      17.9650      0.00000
     19      19.8669      0.00000
     20      20.1959      0.00000
     21      21.0871      0.00000
     22      21.6894      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7734      2.00000
      2      -5.2045      2.00000
      3      -3.4375      2.00000
      4      -1.5884      2.00000
      5      -0.2357      2.00000
      6       1.4826      2.00000
      7       3.8515      2.00000
      8       4.6773      2.00000
      9       5.1109      2.00000
     10       6.1361      2.00000
     11       7.6177      2.00000
     12       8.2352      2.00000
     13       9.9285      2.00000
     14      10.2673      2.00000
     15      13.2519      2.00000
     16      15.5749      2.00000
     17      16.4448      2.00000
     18      18.2727      0.00000
     19      18.3117      0.00000
     20      18.8962      0.00000
     21      19.3450      0.00000
     22      21.4055      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3172      2.00000
      2      -5.3931      2.00000
      3      -3.4583      2.00000
      4      -3.1299      2.00000
      5       0.4260      2.00000
      6       0.7791      2.00000
      7       1.0382      2.00000
      8       3.5058      2.00000
      9       3.6212      2.00000
     10       6.0935      2.00000
     11       7.2920      2.00000
     12       8.6103      2.00000
     13       8.6776      2.00000
     14       8.8382      2.00000
     15      13.6882      2.00000
     16      15.8540      2.00000
     17      16.4651      2.00000
     18      18.0610      0.00000
     19      21.0808      0.00000
     20      21.1026      0.00000
     21      22.7421      0.00000
     22      22.8586      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2568      2.00000
      2      -3.7949      2.00000
      3      -3.5352      2.00000
      4      -1.7350      2.00000
      5      -0.0844      2.00000
      6       0.9158      2.00000
      7       1.8606      2.00000
      8       2.6029      2.00000
      9       2.8381      2.00000
     10       5.4639      2.00000
     11       6.3040      2.00000
     12       6.3912      2.00000
     13       7.9479      2.00000
     14       9.6090      2.00000
     15      14.7435      2.00000
     16      15.3440      2.00000
     17      19.7566      0.00000
     18      20.9698      0.00000
     19      21.5555      0.00000
     20      21.6947      0.00000
     21      22.0723      0.00000
     22      23.5493      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0852      2.00000
      2      -5.3048      2.00000
      3      -2.1712      2.00000
      4      -1.4560      2.00000
      5       1.2655      2.00000
      6       2.4326      2.00000
      7       2.6235      2.00000
      8       3.0215      2.00000
      9       4.9014      2.00000
     10       5.9512      2.00000
     11       6.2405      2.00000
     12       6.6829      2.00000
     13       9.8911      2.00000
     14      10.2112      2.00000
     15      13.4543      2.00000
     16      16.2580      2.00000
     17      17.3851      0.00158
     18      17.6936      0.00000
     19      19.5638      0.00000
     20      19.8231      0.00000
     21      20.9880      0.00000
     22      21.2899      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0190      2.00000
      2      -8.3915      2.00000
      3      -0.9388      2.00000
      4       1.1832      2.00000
      5       1.7703      2.00000
      6       2.2941      2.00000
      7       2.3873      2.00000
      8       3.8880      2.00000
      9       4.2137      2.00000
     10       5.5491      2.00000
     11       5.8311      2.00000
     12       6.1676      2.00000
     13       8.1510      2.00000
     14       8.8472      2.00000
     15      13.5009      2.00000
     16      18.7231      0.00000
     17      18.7328      0.00000
     18      18.9162      0.00000
     19      20.2602      0.00000
     20      20.3378      0.00000
     21      20.6702      0.00000
     22      20.8179      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0930      2.00000
      2      -6.7575      2.00000
      3      -3.1787      2.00000
      4      -1.0738      2.00000
      5      -0.7085      2.00000
      6       2.3125      2.00000
      7       2.7128      2.00000
      8       2.8663      2.00000
      9       3.2193      2.00000
     10       4.8674      2.00000
     11       4.9942      2.00000
     12       6.2387      2.00000
     13       7.9995      2.00000
     14      13.1307      2.00000
     15      14.8348      2.00000
     16      15.7098      2.00000
     17      16.9382      1.99843
     18      17.9295      0.00000
     19      20.9838      0.00000
     20      21.9552      0.00000
     21      23.5797      0.00000
     22      23.8763      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4950      2.00000
      2      -5.4472      2.00000
      3      -4.1943      2.00000
      4      -3.9091      2.00000
      5      -1.7164      2.00000
      6       0.2845      2.00000
      7       3.2756      2.00000
      8       4.0005      2.00000
      9       5.5899      2.00000
     10       6.2971      2.00000
     11       7.1290      2.00000
     12       8.5590      2.00000
     13       9.3360      2.00000
     14      10.9266      2.00000
     15      11.3701      2.00000
     16      12.7528      2.00000
     17      18.0813      0.00000
     18      18.9573      0.00000
     19      20.5664      0.00000
     20      21.9465      0.00000
     21      22.4530      0.00000
     22      22.9518      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8190      2.00000
      2      -7.9635      2.00000
      3      -3.0830      2.00000
      4      -0.7045      2.00000
      5       2.3341      2.00000
      6       2.5450      2.00000
      7       2.8578      2.00000
      8       4.8035      2.00000
      9       5.0775      2.00000
     10       5.7327      2.00000
     11       5.8054      2.00000
     12       7.8682      2.00000
     13       7.9549      2.00000
     14      11.0983      2.00000
     15      14.4736      2.00000
     16      16.1703      2.00000
     17      17.2232      0.38450
     18      17.3697      0.00327
     19      17.5291      0.00000
     20      18.5233      0.00000
     21      22.3475      0.00000
     22      23.0617      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7987      2.00000
      2      -7.4517      2.00000
      3      -5.2465      2.00000
      4      -2.9933      2.00000
      5       0.9893      2.00000
      6       4.0548      2.00000
      7       4.6371      2.00000
      8       5.3554      2.00000
      9       6.2244      2.00000
     10       6.3585      2.00000
     11       7.0183      2.00000
     12       7.1872      2.00000
     13       7.5951      2.00000
     14       9.0169      2.00000
     15      13.9034      2.00000
     16      17.4053      0.00057
     17      17.8499      0.00000
     18      18.0503      0.00000
     19      18.6011      0.00000
     20      22.1651      0.00000
     21      22.2033      0.00000
     22      23.1795      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4655      2.00000
      2      -6.5037      2.00000
      3      -2.9966      2.00000
      4      -1.6649      2.00000
      5      -0.5739      2.00000
      6      -0.3101      2.00000
      7       0.6611      2.00000
      8       1.6858      2.00000
      9       5.1724      2.00000
     10       5.3154      2.00000
     11       6.2528      2.00000
     12       7.0566      2.00000
     13      10.1066      2.00000
     14      11.1164      2.00000
     15      14.8674      2.00000
     16      17.0894      1.69364
     17      18.7576      0.00000
     18      20.3454      0.00000
     19      20.9989      0.00000
     20      22.4143      0.00000
     21      22.5549      0.00000
     22      22.5905      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3281      2.00000
      2      -5.1576      2.00000
      3      -4.5491      2.00000
      4      -3.3766      2.00000
      5      -2.6221      2.00000
      6      -2.6204      2.00000
      7       3.9787      2.00000
      8       4.4707      2.00000
      9       5.3574      2.00000
     10       6.1209      2.00000
     11       6.9220      2.00000
     12       7.1917      2.00000
     13       8.8370      2.00000
     14      12.6270      2.00000
     15      14.9194      2.00000
     16      16.7026      2.00000
     17      17.3920      0.00113
     18      18.3237      0.00000
     19      19.2020      0.00000
     20      21.5303      0.00000
     21      21.7420      0.00000
     22      21.8912      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0315      2.00000
      2      -6.7720      2.00000
      3      -6.4457      2.00000
      4      -4.2788      2.00000
      5       1.4282      2.00000
      6       2.1479      2.00000
      7       4.1150      2.00000
      8       4.6737      2.00000
      9       6.9001      2.00000
     10       7.1284      2.00000
     11       8.3813      2.00000
     12       8.3849      2.00000
     13      11.1997      2.00000
     14      12.3461      2.00000
     15      12.4977      2.00000
     16      13.2613      2.00000
     17      16.5663      2.00000
     18      16.8446      1.99999
     19      18.2985      0.00000
     20      19.5184      0.00000
     21      22.6743      0.00000
     22      22.7563      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2359      2.00000
      2      -6.2110      2.00000
      3      -6.1220      2.00000
      4      -5.1723      2.00000
      5       0.6958      2.00000
      6       3.4136      2.00000
      7       3.7167      2.00000
      8       6.2385      2.00000
      9       6.7227      2.00000
     10       6.9226      2.00000
     11       7.1880      2.00000
     12       8.9093      2.00000
     13      11.0025      2.00000
     14      11.3330      2.00000
     15      12.5411      2.00000
     16      13.8085      2.00000
     17      16.7619      2.00000
     18      17.5761      0.00000
     19      18.3901      0.00000
     20      18.8117      0.00000
     21      21.4779      0.00000
     22      22.3311      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5406      2.00000
      2      -5.5222      2.00000
      3      -5.1815      2.00000
      4      -3.4266      2.00000
      5      -3.3602      2.00000
      6      -1.6376      2.00000
      7       3.8660      2.00000
      8       5.0890      2.00000
      9       5.5324      2.00000
     10       5.6123      2.00000
     11       6.5812      2.00000
     12       8.5570      2.00000
     13       8.6925      2.00000
     14      10.4852      2.00000
     15      16.0010      2.00000
     16      17.6821      0.00000
     17      17.9324      0.00000
     18      18.1835      0.00000
     19      18.6195      0.00000
     20      19.6385      0.00000
     21      21.3854      0.00000
     22      22.0458      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0288      2.00000
      2      -5.5732      2.00000
      3      -2.2858      2.00000
      4      -1.6091      2.00000
      5      -1.5284      2.00000
      6      -0.4091      2.00000
      7       0.3928      2.00000
      8       1.4306      2.00000
      9       3.4767      2.00000
     10       5.8801      2.00000
     11       7.4040      2.00000
     12       7.4507      2.00000
     13      10.2818      2.00000
     14      11.9663      2.00000
     15      15.0863      2.00000
     16      18.0931      0.00000
     17      18.7138      0.00000
     18      20.2385      0.00000
     19      20.3734      0.00000
     20      21.1219      0.00000
     21      21.3293      0.00000
     22      21.9659      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1761      2.00000
      2      -6.8356      2.00000
      3      -4.8763      2.00000
      4      -3.5676      2.00000
      5       1.5812      2.00000
      6       2.5971      2.00000
      7       3.4656      2.00000
      8       5.7397      2.00000
      9       6.3226      2.00000
     10       6.5421      2.00000
     11       6.9883      2.00000
     12       7.8237      2.00000
     13       8.1429      2.00000
     14       9.8722      2.00000
     15      14.6085      2.00000
     16      16.7655      2.00000
     17      17.7489      0.00000
     18      18.1849      0.00000
     19      19.2330      0.00000
     20      21.2559      0.00000
     21      21.4605      0.00000
     22      24.1463      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8336      2.00000
      2      -7.9451      2.00000
      3      -2.3720      2.00000
      4      -1.7323      2.00000
      5       1.5698      2.00000
      6       2.4157      2.00000
      7       3.7782      2.00000
      8       4.7338      2.00000
      9       5.5163      2.00000
     10       5.5790      2.00000
     11       6.5814      2.00000
     12       7.5294      2.00000
     13       8.1269      2.00000
     14      10.7931      2.00000
     15      15.2159      2.00000
     16      16.2552      2.00000
     17      17.1733      0.87051
     18      17.2385      0.27801
     19      17.3522      0.00709
     20      18.9736      0.00000
     21      19.9400      0.00000
     22      21.3656      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3358      2.00000
      2      -5.7222      2.00000
      3      -4.7842      2.00000
      4      -2.9628      2.00000
      5      -0.9963      2.00000
      6      -0.9956      2.00000
      7       2.4757      2.00000
      8       5.7872      2.00000
      9       5.8933      2.00000
     10       5.9689      2.00000
     11       7.6724      2.00000
     12       7.9160      2.00000
     13       9.4394      2.00000
     14       9.7992      2.00000
     15      11.2556      2.00000
     16      13.8599      2.00000
     17      19.2625      0.00000
     18      19.3281      0.00000
     19      19.3714      0.00000
     20      20.5898      0.00000
     21      20.6964      0.00000
     22      21.9612      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4500      2.00000
      2      -6.1588      2.00000
      3      -2.8142      2.00000
      4      -1.7029      2.00000
      5       0.1399      2.00000
      6       0.7412      2.00000
      7       1.7665      2.00000
      8       3.4342      2.00000
      9       3.7610      2.00000
     10       4.3292      2.00000
     11       4.6359      2.00000
     12       8.0570      2.00000
     13       9.6055      2.00000
     14       9.9740      2.00000
     15      15.4560      2.00000
     16      17.6125      0.00000
     17      18.3021      0.00000
     18      18.4246      0.00000
     19      20.3266      0.00000
     20      20.5232      0.00000
     21      21.6442      0.00000
     22      23.4058      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2016      2.00000
      2      -8.0894      2.00000
      3      -0.4701      2.00000
      4       0.5484      2.00000
      5       1.6253      2.00000
      6       1.7941      2.00000
      7       2.9222      2.00000
      8       3.9860      2.00000
      9       4.1913      2.00000
     10       4.7360      2.00000
     11       4.9346      2.00000
     12       7.4307      2.00000
     13       7.6437      2.00000
     14      10.3718      2.00000
     15      15.6027      2.00000
     16      16.1862      2.00000
     17      18.0125      0.00000
     18      18.0853      0.00000
     19      20.0840      0.00000
     20      20.2552      0.00000
     21      21.5593      0.00000
     22      22.6848      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
  9.239  12.264   0.001   0.000   0.000  -0.003  -0.001  -0.001
 12.264  16.277   0.002   0.000   0.000  -0.004  -0.001  -0.001
  0.001   0.002  -3.479  -0.000  -0.001   6.806   0.000   0.001
  0.000   0.000  -0.000  -3.472  -0.002   0.000   6.793   0.005
  0.000   0.000  -0.001  -0.002  -3.478   0.001   0.005   6.803
 -0.003  -0.004   6.806   0.000   0.001 -15.396  -0.000  -0.001
 -0.001  -0.001   0.000   6.793   0.005  -0.000 -15.373  -0.009
 -0.001  -0.001   0.001   0.005   6.803  -0.001  -0.009 -15.390
 total augmentation occupancy for first ion, spin component:           1
  8.826  -4.225  -0.063  -0.109  -0.084   0.002  -0.008  -0.009
 -4.225   2.218   0.017   0.060   0.041  -0.005   0.001   0.004
 -0.063   0.017   1.701   0.069   0.043   0.161   0.013   0.006
 -0.109   0.060   0.069   1.501   0.000   0.013   0.102   0.009
 -0.084   0.041   0.043   0.000   1.796   0.006   0.008   0.170
  0.002  -0.005   0.161   0.013   0.006   0.018   0.001   0.000
 -0.008   0.001   0.013   0.102   0.008   0.001   0.013   0.001
 -0.009   0.004   0.006   0.009   0.170   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.1032: real time    0.1034
    FORLOC:  cpu time    0.0038: real time    0.0038
    FORNL :  cpu time    0.2376: real time    0.2382
    STRESS:  cpu time    0.4892: real time    0.4897
    FORCOR:  cpu time    0.0457: real time    0.0457
    FORHAR:  cpu time    0.0125: real time    0.0125
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -488.72945  -472.22337  -582.38997     2.31632    -0.67564    54.80076
  Hartree    17.03884    27.22768    25.79442    -3.32606    -7.37930    10.56770
  E(xc)    -126.74896  -126.67892  -126.78367     0.01892    -0.10939     0.28259
  Local     -28.18672   -51.75245    38.51608     2.52849     8.45471   -56.03414
  n-local   -24.80902   -24.39858   -36.44652     0.57073     2.29242     1.08401
  augment    -3.25535    -3.26659    -3.04977    -0.02177    -0.01852    -0.06901
  Kinetic   520.11701   520.39563   619.69641    -3.81169   -19.47108   -15.03140
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.96013    18.83718    84.87076    -1.72507   -16.90680    -4.39948
  in kB     681.73398   858.41178  3867.56654   -78.61146  -770.44419  -200.48447
  external pressure =     1802.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.349E+00 0.402E+01 -.867E+00   0.260E+00 -.496E+01 0.647E+00   0.517E+00 0.158E+01 0.286E+00   0.163E-03 0.565E-03 0.350E-03
   0.349E+00 -.402E+01 0.867E+00   -.260E+00 0.496E+01 -.647E+00   -.517E+00 -.158E+01 -.286E+00   -.163E-03 -.565E-03 -.350E-03
   -.349E+00 0.402E+01 -.867E+00   0.260E+00 -.496E+01 0.647E+00   0.517E+00 0.158E+01 0.286E+00   0.163E-03 0.565E-03 0.350E-03
   0.349E+00 -.402E+01 0.867E+00   -.260E+00 0.496E+01 -.647E+00   -.517E+00 -.158E+01 -.286E+00   -.163E-03 -.565E-03 -.350E-03
   -.349E+00 0.402E+01 -.867E+00   0.260E+00 -.496E+01 0.647E+00   0.517E+00 0.158E+01 0.286E+00   0.163E-03 0.565E-03 0.350E-03
   0.349E+00 -.402E+01 0.867E+00   -.260E+00 0.496E+01 -.647E+00   -.517E+00 -.158E+01 -.286E+00   -.163E-03 -.565E-03 -.350E-03
   -.349E+00 0.402E+01 -.867E+00   0.260E+00 -.496E+01 0.647E+00   0.517E+00 0.158E+01 0.286E+00   0.163E-03 0.565E-03 0.350E-03
   0.349E+00 -.402E+01 0.867E+00   -.260E+00 0.496E+01 -.647E+00   -.517E+00 -.158E+01 -.286E+00   -.163E-03 -.565E-03 -.350E-03
 -----------------------------------------------------------------------------------------------
   -.112E-11 0.117E-11 -.271E-12   0.649E-14 -.115E-13 -.888E-14   -.111E-15 0.133E-14 -.555E-16   0.975E-14 -.458E-14 -.205E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80386     -2.04599     -1.46350         0.427847      0.648594      0.066475
      2.18699     -2.48217     -1.63445        -0.427847     -0.648594     -0.066475
      2.08511     -0.65347      0.45721         0.427847      0.648594      0.066475
      3.46825     -1.08965      0.28626        -0.427847     -0.648594     -0.066475
      1.63756      0.23902     -1.07454         0.427847      0.648594      0.066475
      3.02069     -0.19716     -1.24549        -0.427847     -0.648594     -0.066475
      3.26917     -1.65074     -1.31688         0.427847      0.648594      0.066475
      4.65231     -2.08692     -1.48783        -0.427847     -0.648594     -0.066475
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.17093633 eV

  energy  without entropy=      -50.16417072  energy(sigma->0) =      -50.16755353
 
 d Force = 0.2756710E-02[-0.278E-01, 0.333E-01]  d Energy = 0.4577744E-02-0.182E-02
 d Force =-0.5191380E-01[-0.141E+00, 0.373E-01]  d Ewald  =-0.5383442E-01 0.192E-02


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


    POTLOK:  cpu time    0.0516: real time    0.0517


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




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


    WAVPRE:  cpu time    0.0092: real time    0.0092
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0421: real time    0.0422
     LOOP+:  cpu time    7.3252: real time    7.3301


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


    POTLOK:  cpu time    0.0440: real time    0.0440
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0028: real time    1.0049
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0935: real time    0.0936
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1489: real time    1.1512

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.5517721E-02  (-0.1163254E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7840995 magnetization 

 Broyden mixing:
  rms(total) = 0.21477E-01    rms(broyden)= 0.21464E-01
  rms(prec ) = 0.41279E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.38704597
  -Hartree energ DENC   =       -70.13919563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50585262
  PAW double counting   =      3700.08329550    -3705.73361261
  entropy T*S    EENTRO =        -0.00559330
  eigenvalues    EBANDS =       123.76376639
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.17645370 eV

  energy without entropy =      -50.17086040  energy(sigma->0) =      -50.17365705


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0456
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.2768: real time    1.2774
       DOS:  cpu time    0.0020: real time    0.0019
    CHARGE:  cpu time    0.0981: real time    0.0981
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.4294: real time    1.4300

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.6740365E-03  (-0.1516856E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7842711 magnetization 

 Broyden mixing:
  rms(total) = 0.12317E-01    rms(broyden)= 0.12316E-01
  rms(prec ) = 0.23625E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9520
  1.9520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.38704597
  -Hartree energ DENC   =       -70.09962205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50138270
  PAW double counting   =      3698.04877864    -3703.69573814
  entropy T*S    EENTRO =        -0.00555389
  eigenvalues    EBANDS =       123.72459167
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.17712774 eV

  energy without entropy =      -50.17157385  energy(sigma->0) =      -50.17435079


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0485
    SETDIJ:  cpu time    0.0061: real time    0.0060
     EDDAV:  cpu time    1.2020: real time    1.2025
       DOS:  cpu time    0.0025: real time    0.0025
    CHARGE:  cpu time    0.1056: real time    0.1058
    MIXING:  cpu time    0.0013: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    1.3660: real time    1.3672

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.3206249E-03  (-0.8134371E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7844310 magnetization 

 Broyden mixing:
  rms(total) = 0.13769E-02    rms(broyden)= 0.13764E-02
  rms(prec ) = 0.24273E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5783
  1.0393  2.1172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.38704597
  -Hartree energ DENC   =       -70.04914143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49585505
  PAW double counting   =      3694.57695515    -3700.22089556
  entropy T*S    EENTRO =        -0.00550887
  eigenvalues    EBANDS =       123.67689521
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.17680711 eV

  energy without entropy =      -50.17129824  energy(sigma->0) =      -50.17405268


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0615: real time    0.0648
    SETDIJ:  cpu time    0.0076: real time    0.0109
     EDDAV:  cpu time    1.2427: real time    1.2441
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0927: real time    0.0927
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.4080: real time    1.4159

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5778012E-05  (-0.7912461E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7844216 magnetization 

 Broyden mixing:
  rms(total) = 0.10453E-02    rms(broyden)= 0.10453E-02
  rms(prec ) = 0.14728E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7864
  1.1221  2.3610  1.8761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.38704597
  -Hartree energ DENC   =       -70.04830231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49585496
  PAW double counting   =      3694.19622997    -3699.84031069
  entropy T*S    EENTRO =        -0.00551074
  eigenvalues    EBANDS =       123.67619257
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.17681289 eV

  energy without entropy =      -50.17130215  energy(sigma->0) =      -50.17405752


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0461
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    0.8019: real time    0.8021
       DOS:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.8561: real time    0.8564

 eigenvalue-minimisations  :  1052
 total energy-change (2. order) : 0.2623415E-06  (-0.1019789E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7844216 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.38704597
  -Hartree energ DENC   =       -70.04554354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49562889
  PAW double counting   =      3693.32046875    -3698.96454735
  entropy T*S    EENTRO =        -0.00551140
  eigenvalues    EBANDS =       123.67365868
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.17681263 eV

  energy without entropy =      -50.17130123  energy(sigma->0) =      -50.17405693


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0007       2 -42.0007       3 -42.0007       4 -42.0007       5 -42.0007
       6 -42.0007       7 -42.0007       8 -42.0007
 
 
 
 E-fermi :  17.1953     XC(G=0): -14.8124     alpha+bet :-22.8049

 Fermi energy:        17.1952712789

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0302      2.00000
      2      -5.7169      2.00000
      3      -1.7280      2.00000
      4      -1.6342      2.00000
      5       1.5377      2.00000
      6       2.1634      2.00000
      7       2.8728      2.00000
      8       3.3486      2.00000
      9       4.1502      2.00000
     10       6.8954      2.00000
     11       7.2127      2.00000
     12       7.2151      2.00000
     13       8.5671      2.00000
     14       8.6347      2.00000
     15      12.5236      2.00000
     16      17.5367      0.00000
     17      18.0688      0.00000
     18      18.7265      0.00000
     19      19.1564      0.00000
     20      19.4533      0.00000
     21      20.3180      0.00000
     22      20.6256      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1450      2.00000
      2      -4.3419      2.00000
      3      -3.9220      2.00000
      4      -1.5022      2.00000
      5       0.4246      2.00000
      6       1.4053      2.00000
      7       2.2405      2.00000
      8       2.4967      2.00000
      9       4.4670      2.00000
     10       4.5375      2.00000
     11       5.4706      2.00000
     12       6.1197      2.00000
     13       6.3117      2.00000
     14      11.5168      2.00000
     15      14.2673      2.00000
     16      14.7904      2.00000
     17      18.9231      0.00000
     18      19.6631      0.00000
     19      21.4113      0.00000
     20      22.9939      0.00000
     21      23.1972      0.00000
     22      23.8853      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3754      2.00000
      2      -5.2126      2.00000
      3      -3.8399      2.00000
      4      -2.7530      2.00000
      5      -0.0199      2.00000
      6       0.0998      2.00000
      7       2.4393      2.00000
      8       3.8222      2.00000
      9       4.5641      2.00000
     10       4.6312      2.00000
     11       5.9307      2.00000
     12       8.4923      2.00000
     13       8.9993      2.00000
     14       9.5929      2.00000
     15      13.6772      2.00000
     16      15.8811      2.00000
     17      16.5862      2.00000
     18      17.7796      0.00000
     19      20.9979      0.00000
     20      22.5674      0.00000
     21      23.1162      0.00000
     22      23.8223      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7739      2.00000
      2      -5.2270      2.00000
      3      -3.6973      2.00000
      4      -1.5809      2.00000
      5       0.2378      2.00000
      6       2.2189      2.00000
      7       4.0536      2.00000
      8       4.2955      2.00000
      9       4.8017      2.00000
     10       4.8413      2.00000
     11       7.7495      2.00000
     12       8.6510      2.00000
     13       9.5505      2.00000
     14      10.5222      2.00000
     15      13.0595      2.00000
     16      15.5422      2.00000
     17      16.4222      2.00000
     18      18.5317      0.00000
     19      18.9224      0.00000
     20      19.2975      0.00000
     21      19.4905      0.00000
     22      21.5338      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8653      2.00000
      2      -6.0405      2.00000
      3      -4.8941      2.00000
      4      -0.9028      2.00000
      5      -0.4031      2.00000
      6       1.8450      2.00000
      7       2.2505      2.00000
      8       5.6712      2.00000
      9       6.0251      2.00000
     10       6.6875      2.00000
     11       6.9695      2.00000
     12       7.3795      2.00000
     13       8.5025      2.00000
     14      10.4788      2.00000
     15      14.8368      2.00000
     16      17.6085      0.00000
     17      17.7674      0.00000
     18      18.4665      0.00000
     19      19.2583      0.00000
     20      20.9424      0.00000
     21      21.0658      0.00000
     22      22.6192      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5660      2.00000
      2      -4.8862      2.00000
      3      -2.8269      2.00000
      4      -2.4721      2.00000
      5      -1.1106      2.00000
      6       1.6601      2.00000
      7       2.1123      2.00000
      8       2.7869      2.00000
      9       3.9084      2.00000
     10       3.9475      2.00000
     11       5.3773      2.00000
     12       5.6012      2.00000
     13       8.6406      2.00000
     14       9.1386      2.00000
     15      16.8552      2.00000
     16      19.9706      0.00000
     17      20.1029      0.00000
     18      20.7578      0.00000
     19      21.8071      0.00000
     20      22.0673      0.00000
     21      22.7049      0.00000
     22      22.9767      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8946      2.00000
      2      -6.0833      2.00000
      3      -5.2932      2.00000
      4      -0.7647      2.00000
      5      -0.5112      2.00000
      6      -0.3908      2.00000
      7       1.8655      2.00000
      8       2.5738      2.00000
      9       3.2232      2.00000
     10       4.6474      2.00000
     11       7.2952      2.00000
     12       7.6299      2.00000
     13       7.9266      2.00000
     14      12.0842      2.00000
     15      15.7637      2.00000
     16      16.3862      2.00000
     17      19.5620      0.00000
     18      19.9604      0.00000
     19      20.7045      0.00000
     20      21.9952      0.00000
     21      23.7959      0.00000
     22      24.1957      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0400      2.00000
      2      -7.5032      2.00000
      3      -3.8020      2.00000
      4      -1.7928      2.00000
      5      -0.3564      2.00000
      6       0.2321      2.00000
      7       2.2448      2.00000
      8       4.1863      2.00000
      9       6.0556      2.00000
     10       8.2404      2.00000
     11       8.6946      2.00000
     12      10.3781      2.00000
     13      10.3853      2.00000
     14      11.7600      2.00000
     15      13.1905      2.00000
     16      14.2999      2.00000
     17      16.9356      1.99976
     18      17.3085      0.10934
     19      17.4864      0.00004
     20      20.7822      0.00000
     21      22.3168      0.00000
     22      22.8912      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1106      2.00000
      2      -7.3121      2.00000
      3      -3.3866      2.00000
      4      -2.8615      2.00000
      5      -0.2348      2.00000
      6      -0.1128      2.00000
      7       3.0851      2.00000
      8       5.4002      2.00000
      9       6.0190      2.00000
     10       7.0689      2.00000
     11       8.7161      2.00000
     12      10.2976      2.00000
     13      10.6970      2.00000
     14      10.8921      2.00000
     15      13.6644      2.00000
     16      13.9759      2.00000
     17      16.9658      1.99883
     18      17.9351      0.00000
     19      18.4992      0.00000
     20      19.8429      0.00000
     21      21.6596      0.00000
     22      22.7405      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6304      2.00000
      2      -6.0948      2.00000
      3      -5.5911      2.00000
      4      -1.6851      2.00000
      5      -0.7813      2.00000
      6       0.8133      2.00000
      7       2.5754      2.00000
      8       3.0364      2.00000
      9       3.2623      2.00000
     10       3.4790      2.00000
     11       7.2590      2.00000
     12       7.4248      2.00000
     13       8.8459      2.00000
     14      10.9206      2.00000
     15      15.6108      2.00000
     16      17.7807      0.00000
     17      19.5864      0.00000
     18      20.0422      0.00000
     19      20.6292      0.00000
     20      21.2062      0.00000
     21      21.8811      0.00000
     22      22.5325      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7538      2.00000
      2      -4.2664      2.00000
      3      -2.4154      2.00000
      4      -2.3010      2.00000
      5      -1.0401      2.00000
      6       0.4544      2.00000
      7       0.6308      2.00000
      8       2.4762      2.00000
      9       3.4897      2.00000
     10       5.5337      2.00000
     11       5.6922      2.00000
     12       5.8315      2.00000
     13       9.0424      2.00000
     14       9.5802      2.00000
     15      18.2023      0.00000
     16      19.0595      0.00000
     17      20.3249      0.00000
     18      20.5153      0.00000
     19      21.0471      0.00000
     20      22.1155      0.00000
     21      22.3368      0.00000
     22      23.2447      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9924      2.00000
      2      -5.9119      2.00000
      3      -4.0774      2.00000
      4      -1.6345      2.00000
      5      -1.0922      2.00000
      6       1.7837      2.00000
      7       2.8855      2.00000
      8       4.6536      2.00000
      9       5.6892      2.00000
     10       6.6454      2.00000
     11       6.9422      2.00000
     12       8.2359      2.00000
     13       9.0250      2.00000
     14      11.2839      2.00000
     15      16.4898      2.00000
     16      16.5488      2.00000
     17      17.6988      0.00000
     18      17.9341      0.00000
     19      19.9691      0.00000
     20      20.1615      0.00000
     21      21.0168      0.00000
     22      21.7337      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7796      2.00000
      2      -5.2075      2.00000
      3      -3.4484      2.00000
      4      -1.6043      2.00000
      5      -0.2886      2.00000
      6       1.5462      2.00000
      7       3.8431      2.00000
      8       4.6987      2.00000
      9       5.0981      2.00000
     10       6.1594      2.00000
     11       7.5952      2.00000
     12       8.3418      2.00000
     13       9.8546      2.00000
     14      10.1853      2.00000
     15      13.3682      2.00000
     16      15.5312      2.00000
     17      16.4836      2.00000
     18      18.2687      0.00000
     19      18.2994      0.00000
     20      18.8292      0.00000
     21      19.4552      0.00000
     22      21.4735      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3242      2.00000
      2      -5.4040      2.00000
      3      -3.4729      2.00000
      4      -3.1389      2.00000
      5       0.4283      2.00000
      6       0.7801      2.00000
      7       1.0720      2.00000
      8       3.5249      2.00000
      9       3.6278      2.00000
     10       6.0665      2.00000
     11       7.3335      2.00000
     12       8.5976      2.00000
     13       8.6572      2.00000
     14       8.8067      2.00000
     15      13.7198      2.00000
     16      15.9124      2.00000
     17      16.4044      2.00000
     18      18.0007      0.00000
     19      21.1181      0.00000
     20      21.1470      0.00000
     21      22.8241      0.00000
     22      22.9015      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2630      2.00000
      2      -3.8036      2.00000
      3      -3.5362      2.00000
      4      -1.7751      2.00000
      5      -0.1331      2.00000
      6       0.9590      2.00000
      7       1.9227      2.00000
      8       2.6079      2.00000
      9       2.8841      2.00000
     10       5.4525      2.00000
     11       6.2693      2.00000
     12       6.3598      2.00000
     13       7.9091      2.00000
     14       9.7016      2.00000
     15      14.7155      2.00000
     16      15.2941      2.00000
     17      19.8148      0.00000
     18      20.9925      0.00000
     19      21.6103      0.00000
     20      21.6291      0.00000
     21      22.0196      0.00000
     22      23.6492      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0910      2.00000
      2      -5.3069      2.00000
      3      -2.1946      2.00000
      4      -1.4653      2.00000
      5       1.2421      2.00000
      6       2.4043      2.00000
      7       2.6084      2.00000
      8       3.0490      2.00000
      9       4.8829      2.00000
     10       6.0259      2.00000
     11       6.3135      2.00000
     12       6.7212      2.00000
     13       9.8276      2.00000
     14      10.1211      2.00000
     15      13.5538      2.00000
     16      16.2118      2.00000
     17      17.5358      0.00000
     18      17.7464      0.00000
     19      19.4605      0.00000
     20      19.7485      0.00000
     21      21.0367      0.00000
     22      21.2795      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0252      2.00000
      2      -8.3983      2.00000
      3      -0.9563      2.00000
      4       1.1749      2.00000
      5       1.7981      2.00000
      6       2.2380      2.00000
      7       2.3782      2.00000
      8       3.9641      2.00000
      9       4.1932      2.00000
     10       5.4864      2.00000
     11       5.8094      2.00000
     12       6.2513      2.00000
     13       8.1949      2.00000
     14       8.7610      2.00000
     15      13.6536      2.00000
     16      18.8518      0.00000
     17      18.8630      0.00000
     18      18.9601      0.00000
     19      20.1895      0.00000
     20      20.2120      0.00000
     21      20.5879      0.00000
     22      20.7766      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1001      2.00000
      2      -6.7678      2.00000
      3      -3.1908      2.00000
      4      -1.0818      2.00000
      5      -0.6722      2.00000
      6       2.2892      2.00000
      7       2.6754      2.00000
      8       2.8975      2.00000
      9       3.2030      2.00000
     10       4.8676      2.00000
     11       4.9668      2.00000
     12       6.2841      2.00000
     13       8.0680      2.00000
     14      13.0637      2.00000
     15      14.8933      2.00000
     16      15.6958      2.00000
     17      16.8967      1.99998
     18      17.9783      0.00000
     19      21.0476      0.00000
     20      21.9781      0.00000
     21      23.6038      0.00000
     22      23.9201      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5011      2.00000
      2      -5.4555      2.00000
      3      -4.2013      2.00000
      4      -3.9509      2.00000
      5      -1.6511      2.00000
      6       0.2647      2.00000
      7       3.2175      2.00000
      8       4.0457      2.00000
      9       5.6651      2.00000
     10       6.3189      2.00000
     11       7.1128      2.00000
     12       8.5352      2.00000
     13       9.3152      2.00000
     14      10.8994      2.00000
     15      11.3778      2.00000
     16      12.7390      2.00000
     17      18.1225      0.00000
     18      18.9587      0.00000
     19      20.6717      0.00000
     20      21.9800      0.00000
     21      22.4371      0.00000
     22      22.9523      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8247      2.00000
      2      -7.9709      2.00000
      3      -3.1030      2.00000
      4      -0.7061      2.00000
      5       2.3037      2.00000
      6       2.5301      2.00000
      7       2.9094      2.00000
      8       4.7978      2.00000
      9       5.0339      2.00000
     10       5.7960      2.00000
     11       5.8320      2.00000
     12       7.8183      2.00000
     13       8.0156      2.00000
     14      11.0024      2.00000
     15      14.5590      2.00000
     16      16.1408      2.00000
     17      17.2573      0.38066
     18      17.4820      0.00005
     19      17.5094      0.00001
     20      18.5958      0.00000
     21      22.3003      0.00000
     22      23.0259      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8051      2.00000
      2      -7.4614      2.00000
      3      -5.2583      2.00000
      4      -2.9982      2.00000
      5       1.0301      2.00000
      6       4.0271      2.00000
      7       4.6037      2.00000
      8       5.3746      2.00000
      9       6.2738      2.00000
     10       6.2785      2.00000
     11       7.0573      2.00000
     12       7.2021      2.00000
     13       7.6225      2.00000
     14       8.9377      2.00000
     15      14.0270      2.00000
     16      17.3182      0.08219
     17      17.8602      0.00000
     18      18.0144      0.00000
     19      18.6999      0.00000
     20      22.1441      0.00000
     21      22.2515      0.00000
     22      23.1373      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4723      2.00000
      2      -6.5245      2.00000
      3      -2.9529      2.00000
      4      -1.6791      2.00000
      5      -0.5918      2.00000
      6      -0.3266      2.00000
      7       0.6683      2.00000
      8       1.6791      2.00000
      9       5.2098      2.00000
     10       5.2892      2.00000
     11       6.2727      2.00000
     12       6.9922      2.00000
     13      10.2059      2.00000
     14      11.1133      2.00000
     15      14.8926      2.00000
     16      17.0967      1.83665
     17      18.7118      0.00000
     18      20.3455      0.00000
     19      21.1054      0.00000
     20      22.3168      0.00000
     21      22.3907      0.00000
     22      22.5477      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3497      2.00000
      2      -5.1644      2.00000
      3      -4.5510      2.00000
      4      -3.3877      2.00000
      5      -2.6424      2.00000
      6      -2.5769      2.00000
      7       3.9703      2.00000
      8       4.5023      2.00000
      9       5.3644      2.00000
     10       6.0727      2.00000
     11       6.9529      2.00000
     12       7.1654      2.00000
     13       8.8936      2.00000
     14      12.5931      2.00000
     15      14.9409      2.00000
     16      16.6882      2.00000
     17      17.3274      0.06161
     18      18.3879      0.00000
     19      19.2292      0.00000
     20      21.6171      0.00000
     21      21.7008      0.00000
     22      21.8397      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0375      2.00000
      2      -6.7836      2.00000
      3      -6.4556      2.00000
      4      -4.2831      2.00000
      5       1.3926      2.00000
      6       2.1941      2.00000
      7       4.1213      2.00000
      8       4.7099      2.00000
      9       6.9108      2.00000
     10       7.1999      2.00000
     11       8.3323      2.00000
     12       8.3531      2.00000
     13      11.1616      2.00000
     14      12.2973      2.00000
     15      12.4356      2.00000
     16      13.2045      2.00000
     17      16.6894      2.00000
     18      16.9563      1.99927
     19      18.3112      0.00000
     20      19.5479      0.00000
     21      22.7027      0.00000
     22      22.7971      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2444      2.00000
      2      -6.2181      2.00000
      3      -6.1270      2.00000
      4      -5.1894      2.00000
      5       0.7400      2.00000
      6       3.3951      2.00000
      7       3.7033      2.00000
      8       6.2103      2.00000
      9       6.7461      2.00000
     10       6.9559      2.00000
     11       7.2630      2.00000
     12       8.8514      2.00000
     13      10.9649      2.00000
     14      11.2948      2.00000
     15      12.5006      2.00000
     16      13.7624      2.00000
     17      16.8490      2.00000
     18      17.6741      0.00000
     19      18.4154      0.00000
     20      18.7765      0.00000
     21      21.6277      0.00000
     22      22.3308      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5616      2.00000
      2      -5.5473      2.00000
      3      -5.1913      2.00000
      4      -3.3668      2.00000
      5      -3.3657      2.00000
      6      -1.6543      2.00000
      7       3.8736      2.00000
      8       5.1259      2.00000
      9       5.5249      2.00000
     10       5.6121      2.00000
     11       6.5566      2.00000
     12       8.4771      2.00000
     13       8.6946      2.00000
     14      10.5902      2.00000
     15      15.9414      2.00000
     16      17.7087      0.00000
     17      17.9897      0.00000
     18      18.1054      0.00000
     19      18.6121      0.00000
     20      19.7985      0.00000
     21      21.3509      0.00000
     22      22.0363      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0392      2.00000
      2      -5.5772      2.00000
      3      -2.3096      2.00000
      4      -1.5732      2.00000
      5      -1.5389      2.00000
      6      -0.4322      2.00000
      7       0.3922      2.00000
      8       1.4244      2.00000
      9       3.5129      2.00000
     10       5.9211      2.00000
     11       7.3758      2.00000
     12       7.3928      2.00000
     13      10.3802      2.00000
     14      11.9293      2.00000
     15      15.1214      2.00000
     16      17.9762      0.00000
     17      18.7401      0.00000
     18      20.1968      0.00000
     19      20.5501      0.00000
     20      21.1383      0.00000
     21      21.2147      0.00000
     22      22.0585      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1839      2.00000
      2      -6.8409      2.00000
      3      -4.8832      2.00000
      4      -3.5829      2.00000
      5       1.5256      2.00000
      6       2.6443      2.00000
      7       3.5315      2.00000
      8       5.7716      2.00000
      9       6.3513      2.00000
     10       6.4999      2.00000
     11       7.0697      2.00000
     12       7.7486      2.00000
     13       8.1005      2.00000
     14       9.7622      2.00000
     15      14.7626      2.00000
     16      16.7818      2.00000
     17      17.6463      0.00000
     18      18.1559      0.00000
     19      19.3806      0.00000
     20      21.3250      0.00000
     21      21.4060      0.00000
     22      24.0222      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8405      2.00000
      2      -7.9506      2.00000
      3      -2.3806      2.00000
      4      -1.7678      2.00000
      5       1.6274      2.00000
      6       2.4165      2.00000
      7       3.7772      2.00000
      8       4.6770      2.00000
      9       5.5251      2.00000
     10       5.5748      2.00000
     11       6.6131      2.00000
     12       7.5141      2.00000
     13       8.1873      2.00000
     14      10.6995      2.00000
     15      15.3286      2.00000
     16      16.2140      2.00000
     17      17.1664      1.31745
     18      17.2832      0.21369
     19      17.4427      0.00047
     20      18.9959      0.00000
     21      19.9459      0.00000
     22      21.3428      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3438      2.00000
      2      -5.7292      2.00000
      3      -4.8044      2.00000
      4      -2.9663      2.00000
      5      -1.0215      2.00000
      6      -0.9548      2.00000
      7       2.5121      2.00000
      8       5.7430      2.00000
      9       5.8670      2.00000
     10       6.0088      2.00000
     11       7.6572      2.00000
     12       7.9719      2.00000
     13       9.4201      2.00000
     14       9.7875      2.00000
     15      11.2563      2.00000
     16      13.8390      2.00000
     17      19.2593      0.00000
     18      19.3910      0.00000
     19      19.4564      0.00000
     20      20.5445      0.00000
     21      20.7218      0.00000
     22      21.9645      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4569      2.00000
      2      -6.1653      2.00000
      3      -2.8234      2.00000
      4      -1.7272      2.00000
      5       0.1039      2.00000
      6       0.7781      2.00000
      7       1.8111      2.00000
      8       3.4350      2.00000
      9       3.8122      2.00000
     10       4.3035      2.00000
     11       4.6032      2.00000
     12       8.0280      2.00000
     13       9.7039      2.00000
     14       9.9354      2.00000
     15      15.4226      2.00000
     16      17.6118      0.00000
     17      18.2543      0.00000
     18      18.4624      0.00000
     19      20.4053      0.00000
     20      20.5548      0.00000
     21      21.5852      0.00000
     22      23.4281      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2077      2.00000
      2      -8.0956      2.00000
      3      -0.4781      2.00000
      4       0.5209      2.00000
      5       1.5877      2.00000
      6       1.7573      2.00000
      7       2.9261      2.00000
      8       4.0414      2.00000
      9       4.2403      2.00000
     10       4.8104      2.00000
     11       4.9002      2.00000
     12       7.4786      2.00000
     13       7.5949      2.00000
     14      10.2640      2.00000
     15      15.7764      2.00000
     16      16.3019      2.00000
     17      18.0099      0.00000
     18      18.0865      0.00000
     19      20.1408      0.00000
     20      20.1481      0.00000
     21      21.4977      0.00000
     22      22.6263      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
  9.239  12.264   0.001   0.000   0.000  -0.004  -0.001  -0.001
 12.264  16.277   0.002   0.000   0.001  -0.005  -0.001  -0.002
  0.001   0.002  -3.479  -0.000  -0.000   6.806   0.000   0.000
  0.000   0.000  -0.000  -3.472  -0.002   0.000   6.794   0.005
  0.000   0.001  -0.000  -0.002  -3.478   0.000   0.005   6.804
 -0.004  -0.005   6.806   0.000   0.000 -15.398  -0.000  -0.000
 -0.001  -0.001   0.000   6.794   0.005  -0.000 -15.376  -0.009
 -0.001  -0.002   0.000   0.005   6.804  -0.000  -0.009 -15.392
 total augmentation occupancy for first ion, spin component:           1
  8.817  -4.223  -0.052  -0.111  -0.058   0.004  -0.008  -0.006
 -4.223   2.221   0.011   0.062   0.027  -0.006   0.001   0.002
 -0.052   0.011   1.693   0.070   0.035   0.160   0.013   0.005
 -0.111   0.062   0.070   1.504  -0.002   0.013   0.104   0.008
 -0.058   0.027   0.035  -0.002   1.796   0.005   0.008   0.170
  0.004  -0.006   0.160   0.013   0.005   0.018   0.001   0.000
 -0.008   0.001   0.013   0.104   0.008   0.001   0.013   0.001
 -0.006   0.002   0.005   0.008   0.170   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0923: real time    0.0924
    FORLOC:  cpu time    0.0037: real time    0.0037
    FORNL :  cpu time    0.2243: real time    0.2243
    STRESS:  cpu time    0.4616: real time    0.4618
    FORCOR:  cpu time    0.0464: real time    0.0464
    FORHAR:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -491.00938  -474.88524  -577.49489    -3.34035     0.64309    53.92144
  Hartree    16.57393    27.02740    26.44444    -4.17738    -7.11130    10.41667
  E(xc)    -126.74056  -126.66851  -126.75731     0.00708    -0.09956     0.28336
  Local     -26.09127   -49.40503    33.81361     7.96015     6.95279   -55.15897
  n-local   -24.77135   -24.35636   -36.17261     0.55033     2.28844     1.04074
  augment    -3.24130    -3.25312    -3.04703    -0.01367    -0.01853    -0.06730
  Kinetic   520.53627   521.08698   618.06530    -3.18706   -20.07281   -14.82038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.79011    19.07989    84.38529    -2.20091   -17.41788    -4.38444
  in kB     673.98620   869.47184  3845.44368  -100.29550  -793.73392  -199.79912
  external pressure =     1796.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.702E+00 0.471E+01 -.834E+00   -.103E+01 -.579E+01 0.565E+00   0.437E+00 0.159E+01 0.240E+00   -.670E-04 -.279E-03 -.106E-03
   -.702E+00 -.471E+01 0.834E+00   0.103E+01 0.579E+01 -.565E+00   -.437E+00 -.159E+01 -.240E+00   0.670E-04 0.279E-03 0.106E-03
   0.702E+00 0.471E+01 -.834E+00   -.103E+01 -.579E+01 0.565E+00   0.437E+00 0.159E+01 0.240E+00   -.670E-04 -.279E-03 -.106E-03
   -.702E+00 -.471E+01 0.834E+00   0.103E+01 0.579E+01 -.565E+00   -.437E+00 -.159E+01 -.240E+00   0.670E-04 0.279E-03 0.106E-03
   0.702E+00 0.471E+01 -.834E+00   -.103E+01 -.579E+01 0.565E+00   0.437E+00 0.159E+01 0.240E+00   -.670E-04 -.279E-03 -.106E-03
   -.702E+00 -.471E+01 0.834E+00   0.103E+01 0.579E+01 -.565E+00   -.437E+00 -.159E+01 -.240E+00   0.670E-04 0.279E-03 0.106E-03
   0.702E+00 0.471E+01 -.834E+00   -.103E+01 -.579E+01 0.565E+00   0.437E+00 0.159E+01 0.240E+00   -.670E-04 -.279E-03 -.106E-03
   -.702E+00 -.471E+01 0.834E+00   0.103E+01 0.579E+01 -.565E+00   -.437E+00 -.159E+01 -.240E+00   0.670E-04 0.279E-03 0.106E-03
 -----------------------------------------------------------------------------------------------
   0.305E-12 0.102E-11 0.168E-11   -.355E-14 0.178E-14 -.555E-15   -.222E-15 0.222E-15 0.833E-16   -.230E-15 -.410E-14 -.595E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80715     -2.04648     -1.45615         0.105241      0.518512     -0.028715
      2.18370     -2.48168     -1.64180        -0.105241     -0.518512      0.028715
      2.08841     -0.65396      0.46456         0.105241      0.518512     -0.028715
      3.46496     -1.08916      0.27892        -0.105241     -0.518512      0.028715
      1.64085      0.23853     -1.06719         0.105241      0.518512     -0.028715
      3.01740     -0.19667     -1.25284        -0.105241     -0.518512      0.028715
      3.27246     -1.65123     -1.30953         0.105241      0.518512     -0.028715
      4.64901     -2.08643     -1.49518        -0.105241     -0.518512      0.028715
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.17681263 eV

  energy  without entropy=      -50.17130123  energy(sigma->0) =      -50.17405693
 
 d Force = 0.5857977E-02[-0.937E-03, 0.127E-01]  d Energy = 0.5876296E-02-0.183E-04
 d Force = 0.4639977E-01[ 0.286E-01, 0.642E-01]  d Ewald  = 0.4658362E-01-0.184E-03


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


    POTLOK:  cpu time    0.0494: real time    0.0494


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




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


    WAVPRE:  cpu time    0.0095: real time    0.0095
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0417: real time    0.0417
     LOOP+:  cpu time    7.1612: real time    7.1737


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


    POTLOK:  cpu time    0.0441: real time    0.0441
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0631: real time    1.0636
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.0935: real time    0.0935
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2097: real time    1.2103

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.9694343E-02  (-0.1738584E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7850343 magnetization 

 Broyden mixing:
  rms(total) = 0.10156E-01    rms(broyden)= 0.10151E-01
  rms(prec ) = 0.20272E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.24241346
  -Hartree energ DENC   =       -70.13663149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.49967860
  PAW double counting   =      3693.23594897    -3698.88003289
  entropy T*S    EENTRO =        -0.00578189
  eigenvalues    EBANDS =       123.60664561
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.18650723 eV

  energy without entropy =      -50.18072535  energy(sigma->0) =      -50.18361629


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0480
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.2215: real time    1.2224
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0902: real time    0.0902
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.3687: real time    1.3697

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4181059E-04  (-0.2757977E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7849823 magnetization 

 Broyden mixing:
  rms(total) = 0.60901E-02    rms(broyden)= 0.60895E-02
  rms(prec ) = 0.12106E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9142
  1.9142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.24241346
  -Hartree energ DENC   =       -70.15201631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50034521
  PAW double counting   =      3693.30873017    -3698.95305410
  entropy T*S    EENTRO =        -0.00579836
  eigenvalues    EBANDS =       123.62157850
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.18654904 eV

  energy without entropy =      -50.18075068  energy(sigma->0) =      -50.18364986


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0457
    SETDIJ:  cpu time    0.0056: real time    0.0056
     EDDAV:  cpu time    1.0585: real time    1.0586
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0959: real time    0.0961
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.2091: real time    1.2093

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.9747747E-04  (-0.2522984E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7849468 magnetization 

 Broyden mixing:
  rms(total) = 0.73665E-03    rms(broyden)= 0.73610E-03
  rms(prec ) = 0.16142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5530
  1.0580  2.0480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.24241346
  -Hartree energ DENC   =       -70.16500506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50065473
  PAW double counting   =      3694.08502518    -3699.72957312
  entropy T*S    EENTRO =        -0.00581772
  eigenvalues    EBANDS =       123.63459858
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.18645157 eV

  energy without entropy =      -50.18063385  energy(sigma->0) =      -50.18354271


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0473
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.1420: real time    1.1429
       DOS:  cpu time    0.0027: real time    0.0027
    CHARGE:  cpu time    0.1065: real time    0.1065
    MIXING:  cpu time    0.0014: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    1.3058: real time    1.3068

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) :-0.9479074E-06  (-0.2912052E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7849530 magnetization 

 Broyden mixing:
  rms(total) = 0.49877E-03    rms(broyden)= 0.49876E-03
  rms(prec ) = 0.67945E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7324
  2.3953  1.2237  1.5784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.24241346
  -Hartree energ DENC   =       -70.16146655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50044172
  PAW double counting   =      3694.08790447    -3699.73236982
  entropy T*S    EENTRO =        -0.00581470
  eigenvalues    EBANDS =       123.63118653
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.18645251 eV

  energy without entropy =      -50.18063781  energy(sigma->0) =      -50.18354516


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0541
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    0.7265: real time    0.7269
       DOS:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.7892: real time    0.7896

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.2163447E-06  (-0.3748800E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7849530 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.24241346
  -Hartree energ DENC   =       -70.16002499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50030999
  PAW double counting   =      3694.12475844    -3699.76918438
  entropy T*S    EENTRO =        -0.00581371
  eigenvalues    EBANDS =       123.62983650
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.18645230 eV

  energy without entropy =      -50.18063859  energy(sigma->0) =      -50.18354544


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0007       2 -42.0007       3 -42.0007       4 -42.0007       5 -42.0007
       6 -42.0007       7 -42.0007       8 -42.0007
 
 
 
 E-fermi :  17.2000     XC(G=0): -14.8118     alpha+bet :-22.8049

 Fermi energy:        17.1999744258

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0331      2.00000
      2      -5.7222      2.00000
      3      -1.7401      2.00000
      4      -1.6384      2.00000
      5       1.5311      2.00000
      6       2.1393      2.00000
      7       2.8900      2.00000
      8       3.3439      2.00000
      9       4.1670      2.00000
     10       6.8850      2.00000
     11       7.2123      2.00000
     12       7.2686      2.00000
     13       8.5176      2.00000
     14       8.6353      2.00000
     15      12.5539      2.00000
     16      17.5428      0.00000
     17      18.0926      0.00000
     18      18.6836      0.00000
     19      19.1385      0.00000
     20      19.4645      0.00000
     21      20.3908      0.00000
     22      20.6386      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1483      2.00000
      2      -4.3587      2.00000
      3      -3.9298      2.00000
      4      -1.4820      2.00000
      5       0.4134      2.00000
      6       1.3993      2.00000
      7       2.2442      2.00000
      8       2.4903      2.00000
      9       4.5029      2.00000
     10       4.5669      2.00000
     11       5.4727      2.00000
     12       6.0845      2.00000
     13       6.2876      2.00000
     14      11.4901      2.00000
     15      14.2878      2.00000
     16      14.7850      2.00000
     17      18.9280      0.00000
     18      19.6081      0.00000
     19      21.4238      0.00000
     20      23.0738      0.00000
     21      23.2467      0.00000
     22      23.8981      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3798      2.00000
      2      -5.2181      2.00000
      3      -3.8521      2.00000
      4      -2.7522      2.00000
      5       0.0008      2.00000
      6       0.0698      2.00000
      7       2.4591      2.00000
      8       3.8502      2.00000
      9       4.5468      2.00000
     10       4.6169      2.00000
     11       5.9648      2.00000
     12       8.4882      2.00000
     13       8.9953      2.00000
     14       9.5501      2.00000
     15      13.6581      2.00000
     16      15.9003      2.00000
     17      16.5633      2.00000
     18      17.7765      0.00000
     19      21.0372      0.00000
     20      22.5110      0.00000
     21      23.2042      0.00000
     22      23.8006      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7772      2.00000
      2      -5.2288      2.00000
      3      -3.7020      2.00000
      4      -1.6004      2.00000
      5       0.2212      2.00000
      6       2.2284      2.00000
      7       4.0508      2.00000
      8       4.3019      2.00000
      9       4.8018      2.00000
     10       4.8644      2.00000
     11       7.7919      2.00000
     12       8.6141      2.00000
     13       9.5542      2.00000
     14      10.4795      2.00000
     15      13.1044      2.00000
     16      15.5454      2.00000
     17      16.4429      2.00000
     18      18.5050      0.00000
     19      18.8964      0.00000
     20      19.2985      0.00000
     21      19.5017      0.00000
     22      21.4959      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8684      2.00000
      2      -6.0440      2.00000
      3      -4.9001      2.00000
      4      -0.9093      2.00000
      5      -0.4097      2.00000
      6       1.8542      2.00000
      7       2.2350      2.00000
      8       5.6522      2.00000
      9       6.0689      2.00000
     10       6.7146      2.00000
     11       6.9752      2.00000
     12       7.3374      2.00000
     13       8.4760      2.00000
     14      10.4984      2.00000
     15      14.8707      2.00000
     16      17.5849      0.00000
     17      17.7697      0.00000
     18      18.4465      0.00000
     19      19.2442      0.00000
     20      20.9682      0.00000
     21      21.1372      0.00000
     22      22.6282      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5694      2.00000
      2      -4.9086      2.00000
      3      -2.7948      2.00000
      4      -2.4765      2.00000
      5      -1.1195      2.00000
      6       1.6463      2.00000
      7       2.1354      2.00000
      8       2.7762      2.00000
      9       3.9130      2.00000
     10       3.9251      2.00000
     11       5.3782      2.00000
     12       5.5696      2.00000
     13       8.6621      2.00000
     14       9.1537      2.00000
     15      16.8647      2.00000
     16      19.9555      0.00000
     17      20.0959      0.00000
     18      20.8442      0.00000
     19      21.7882      0.00000
     20      22.0531      0.00000
     21      22.7454      0.00000
     22      22.9629      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.9003      2.00000
      2      -6.0884      2.00000
      3      -5.3001      2.00000
      4      -0.7622      2.00000
      5      -0.4989      2.00000
      6      -0.3738      2.00000
      7       1.8571      2.00000
      8       2.5364      2.00000
      9       3.2205      2.00000
     10       4.6311      2.00000
     11       7.2658      2.00000
     12       7.6658      2.00000
     13       7.9629      2.00000
     14      12.0786      2.00000
     15      15.7535      2.00000
     16      16.3758      2.00000
     17      19.5330      0.00000
     18      20.0026      0.00000
     19      20.7130      0.00000
     20      22.0271      0.00000
     21      23.8134      0.00000
     22      24.2268      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0438      2.00000
      2      -7.5066      2.00000
      3      -3.8028      2.00000
      4      -1.8013      2.00000
      5      -0.3669      2.00000
      6       0.2088      2.00000
      7       2.2607      2.00000
      8       4.2028      2.00000
      9       6.0791      2.00000
     10       8.2176      2.00000
     11       8.7420      2.00000
     12      10.3376      2.00000
     13      10.3748      2.00000
     14      11.7598      2.00000
     15      13.1605      2.00000
     16      14.2748      2.00000
     17      16.9809      1.99805
     18      17.3237      0.08016
     19      17.5156      0.00001
     20      20.7640      0.00000
     21      22.2765      0.00000
     22      22.9454      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1137      2.00000
      2      -7.3158      2.00000
      3      -3.3923      2.00000
      4      -2.8734      2.00000
      5      -0.2493      2.00000
      6      -0.0986      2.00000
      7       3.0754      2.00000
      8       5.4322      2.00000
      9       6.0410      2.00000
     10       7.0361      2.00000
     11       8.7539      2.00000
     12      10.2865      2.00000
     13      10.6539      2.00000
     14      10.8771      2.00000
     15      13.6531      2.00000
     16      13.9747      2.00000
     17      16.9967      1.99596
     18      17.9631      0.00000
     19      18.4824      0.00000
     20      19.8405      0.00000
     21      21.6969      0.00000
     22      22.7823      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6349      2.00000
      2      -6.0987      2.00000
      3      -5.6025      2.00000
      4      -1.6613      2.00000
      5      -0.7938      2.00000
      6       0.8283      2.00000
      7       2.5710      2.00000
      8       3.0217      2.00000
      9       3.2526      2.00000
     10       3.4605      2.00000
     11       7.2827      2.00000
     12       7.4440      2.00000
     13       8.8091      2.00000
     14      10.9280      2.00000
     15      15.6023      2.00000
     16      17.7926      0.00000
     17      19.6047      0.00000
     18      20.0337      0.00000
     19      20.6630      0.00000
     20      21.1976      0.00000
     21      21.8751      0.00000
     22      22.5502      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7578      2.00000
      2      -4.2780      2.00000
      3      -2.4217      2.00000
      4      -2.2941      2.00000
      5      -1.0465      2.00000
      6       0.4565      2.00000
      7       0.6501      2.00000
      8       2.4836      2.00000
      9       3.4598      2.00000
     10       5.5648      2.00000
     11       5.6501      2.00000
     12       5.8109      2.00000
     13       9.0454      2.00000
     14       9.6195      2.00000
     15      18.2025      0.00000
     16      19.0346      0.00000
     17      20.3229      0.00000
     18      20.5551      0.00000
     19      21.0059      0.00000
     20      22.1131      0.00000
     21      22.4010      0.00000
     22      23.2016      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9953      2.00000
      2      -5.9164      2.00000
      3      -4.0805      2.00000
      4      -1.6552      2.00000
      5      -1.0916      2.00000
      6       1.8062      2.00000
      7       2.8539      2.00000
      8       4.6770      2.00000
      9       5.6776      2.00000
     10       6.6476      2.00000
     11       6.9762      2.00000
     12       8.2242      2.00000
     13       8.9988      2.00000
     14      11.2923      2.00000
     15      16.5227      2.00000
     16      16.5325      2.00000
     17      17.6892      0.00000
     18      17.9212      0.00000
     19      20.0021      0.00000
     20      20.1551      0.00000
     21      20.9560      0.00000
     22      21.8108      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7826      2.00000
      2      -5.2131      2.00000
      3      -3.4535      2.00000
      4      -1.6171      2.00000
      5      -0.3137      2.00000
      6       1.5788      2.00000
      7       3.8461      2.00000
      8       4.7192      2.00000
      9       5.0788      2.00000
     10       6.1629      2.00000
     11       7.5774      2.00000
     12       8.3907      2.00000
     13       9.8376      2.00000
     14      10.1394      2.00000
     15      13.3966      2.00000
     16      15.5253      2.00000
     17      16.5083      2.00000
     18      18.2814      0.00000
     19      18.2963      0.00000
     20      18.7750      0.00000
     21      19.4690      0.00000
     22      21.5297      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3277      2.00000
      2      -5.4121      2.00000
      3      -3.4805      2.00000
      4      -3.1515      2.00000
      5       0.4279      2.00000
      6       0.7910      2.00000
      7       1.0963      2.00000
      8       3.5155      2.00000
      9       3.6402      2.00000
     10       6.0400      2.00000
     11       7.3821      2.00000
     12       8.5912      2.00000
     13       8.6515      2.00000
     14       8.7584      2.00000
     15      13.7085      2.00000
     16      15.9350      2.00000
     17      16.3740      2.00000
     18      17.9697      0.00000
     19      21.1394      0.00000
     20      21.2117      0.00000
     21      22.8185      0.00000
     22      22.9060      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2669      2.00000
      2      -3.8092      2.00000
      3      -3.5394      2.00000
      4      -1.7928      2.00000
      5      -0.1625      2.00000
      6       0.9775      2.00000
      7       1.9476      2.00000
      8       2.6107      2.00000
      9       2.9090      2.00000
     10       5.4780      2.00000
     11       6.2565      2.00000
     12       6.3544      2.00000
     13       7.8800      2.00000
     14       9.6663      2.00000
     15      14.7130      2.00000
     16      15.3096      2.00000
     17      19.8108      0.00000
     18      21.0396      0.00000
     19      21.5883      0.00000
     20      21.6055      0.00000
     21      21.9728      0.00000
     22      23.6982      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0940      2.00000
      2      -5.3094      2.00000
      3      -2.2134      2.00000
      4      -1.4714      2.00000
      5       1.2352      2.00000
      6       2.3840      2.00000
      7       2.6202      2.00000
      8       3.0709      2.00000
      9       4.8575      2.00000
     10       6.0584      2.00000
     11       6.3159      2.00000
     12       6.7362      2.00000
     13       9.7929      2.00000
     14      10.1331      2.00000
     15      13.5789      2.00000
     16      16.2196      2.00000
     17      17.4955      0.00003
     18      17.7725      0.00000
     19      19.4736      0.00000
     20      19.6841      0.00000
     21      21.0569      0.00000
     22      21.3629      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0285      2.00000
      2      -8.4028      2.00000
      3      -0.9592      2.00000
      4       1.1594      2.00000
      5       1.7976      2.00000
      6       2.2166      2.00000
      7       2.3694      2.00000
      8       3.9961      2.00000
      9       4.1961      2.00000
     10       5.4571      2.00000
     11       5.8084      2.00000
     12       6.2853      2.00000
     13       8.1924      2.00000
     14       8.7492      2.00000
     15      13.6740      2.00000
     16      18.8630      0.00000
     17      18.9087      0.00000
     18      18.9840      0.00000
     19      20.1549      0.00000
     20      20.1976      0.00000
     21      20.6844      0.00000
     22      20.7973      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1031      2.00000
      2      -6.7764      2.00000
      3      -3.2026      2.00000
      4      -1.0850      2.00000
      5      -0.6539      2.00000
      6       2.2865      2.00000
      7       2.6679      2.00000
      8       2.9225      2.00000
      9       3.2035      2.00000
     10       4.8517      2.00000
     11       4.9528      2.00000
     12       6.2892      2.00000
     13       8.0589      2.00000
     14      13.0718      2.00000
     15      14.8702      2.00000
     16      15.6873      2.00000
     17      16.8861      1.99999
     18      17.9819      0.00000
     19      21.1388      0.00000
     20      21.9827      0.00000
     21      23.6116      0.00000
     22      23.9084      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5071      2.00000
      2      -5.4579      2.00000
      3      -4.2058      2.00000
      4      -3.9739      2.00000
      5      -1.6204      2.00000
      6       0.2638      2.00000
      7       3.1858      2.00000
      8       4.0699      2.00000
      9       5.6977      2.00000
     10       6.3277      2.00000
     11       7.0947      2.00000
     12       8.5062      2.00000
     13       9.3105      2.00000
     14      10.9019      2.00000
     15      11.3531      2.00000
     16      12.7390      2.00000
     17      18.1175      0.00000
     18      18.9510      0.00000
     19      20.7415      0.00000
     20      21.9503      0.00000
     21      22.5147      0.00000
     22      22.9165      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8288      2.00000
      2      -7.9741      2.00000
      3      -3.1089      2.00000
      4      -0.7151      2.00000
      5       2.3028      2.00000
      6       2.5053      2.00000
      7       2.9158      2.00000
      8       4.7883      2.00000
      9       5.0473      2.00000
     10       5.8134      2.00000
     11       5.8610      2.00000
     12       7.8038      2.00000
     13       7.9817      2.00000
     14      11.0170      2.00000
     15      14.5966      2.00000
     16      16.1507      2.00000
     17      17.2786      0.26640
     18      17.4607      0.00023
     19      17.4742      0.00011
     20      18.6298      0.00000
     21      22.3626      0.00000
     22      23.0982      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8089      2.00000
      2      -7.4657      2.00000
      3      -5.2612      2.00000
      4      -3.0065      2.00000
      5       1.0402      2.00000
      6       4.0229      2.00000
      7       4.5917      2.00000
      8       5.3766      2.00000
      9       6.2656      2.00000
     10       6.2825      2.00000
     11       7.0703      2.00000
     12       7.1977      2.00000
     13       7.5743      2.00000
     14       8.9678      2.00000
     15      14.0642      2.00000
     16      17.2794      0.26141
     17      17.8628      0.00000
     18      18.0197      0.00000
     19      18.7336      0.00000
     20      22.1723      0.00000
     21      22.3168      0.00000
     22      23.1210      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4758      2.00000
      2      -6.5366      2.00000
      3      -2.9319      2.00000
      4      -1.6828      2.00000
      5      -0.6071      2.00000
      6      -0.3273      2.00000
      7       0.6612      2.00000
      8       1.6799      2.00000
      9       5.2128      2.00000
     10       5.2737      2.00000
     11       6.3018      2.00000
     12       6.9668      2.00000
     13      10.2104      2.00000
     14      11.0963      2.00000
     15      14.8979      2.00000
     16      17.0958      1.85939
     17      18.8213      0.00000
     18      20.3308      0.00000
     19      21.0496      0.00000
     20      22.3266      0.00000
     21      22.3979      0.00000
     22      22.5251      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3603      2.00000
      2      -5.1715      2.00000
      3      -4.5574      2.00000
      4      -3.3898      2.00000
      5      -2.6416      2.00000
      6      -2.5578      2.00000
      7       3.9691      2.00000
      8       4.5071      2.00000
      9       5.3455      2.00000
     10       6.0251      2.00000
     11       6.9840      2.00000
     12       7.1490      2.00000
     13       8.9392      2.00000
     14      12.5786      2.00000
     15      14.9373      2.00000
     16      16.6784      2.00000
     17      17.2957      0.17590
     18      18.4038      0.00000
     19      19.2979      0.00000
     20      21.5743      0.00000
     21      21.6799      0.00000
     22      21.8518      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0424      2.00000
      2      -6.7873      2.00000
      3      -6.4583      2.00000
      4      -4.2890      2.00000
      5       1.3847      2.00000
      6       2.2054      2.00000
      7       4.0938      2.00000
      8       4.7247      2.00000
      9       6.9371      2.00000
     10       7.2161      2.00000
     11       8.3233      2.00000
     12       8.3320      2.00000
     13      11.1630      2.00000
     14      12.2593      2.00000
     15      12.4024      2.00000
     16      13.2150      2.00000
     17      16.7320      2.00000
     18      16.9938      1.99645
     19      18.3450      0.00000
     20      19.5305      0.00000
     21      22.6973      0.00000
     22      22.7658      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2472      2.00000
      2      -6.2228      2.00000
      3      -6.1335      2.00000
      4      -5.1950      2.00000
      5       0.7518      2.00000
      6       3.3972      2.00000
      7       3.6916      2.00000
      8       6.1919      2.00000
      9       6.7677      2.00000
     10       6.9622      2.00000
     11       7.2626      2.00000
     12       8.8473      2.00000
     13      10.9430      2.00000
     14      11.2602      2.00000
     15      12.5028      2.00000
     16      13.7675      2.00000
     17      16.8852      1.99999
     18      17.6974      0.00000
     19      18.4179      0.00000
     20      18.7968      0.00000
     21      21.6182      0.00000
     22      22.3759      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5823      2.00000
      2      -5.5519      2.00000
      3      -5.1944      2.00000
      4      -3.3769      2.00000
      5      -3.3360      2.00000
      6      -1.6538      2.00000
      7       3.8633      2.00000
      8       5.1278      2.00000
      9       5.5291      2.00000
     10       5.6282      2.00000
     11       6.5383      2.00000
     12       8.4401      2.00000
     13       8.6931      2.00000
     14      10.6067      2.00000
     15      15.9269      2.00000
     16      17.7117      0.00000
     17      17.9920      0.00000
     18      18.1839      0.00000
     19      18.6121      0.00000
     20      19.7646      0.00000
     21      21.3227      0.00000
     22      22.0497      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0452      2.00000
      2      -5.5814      2.00000
      3      -2.3131      2.00000
      4      -1.5569      2.00000
      5      -1.5488      2.00000
      6      -0.4402      2.00000
      7       0.3969      2.00000
      8       1.4085      2.00000
      9       3.5189      2.00000
     10       5.9524      2.00000
     11       7.3568      2.00000
     12       7.3573      2.00000
     13      10.4022      2.00000
     14      11.9274      2.00000
     15      15.0992      2.00000
     16      18.0338      0.00000
     17      18.7448      0.00000
     18      20.1656      0.00000
     19      20.5366      0.00000
     20      21.1261      0.00000
     21      21.2240      0.00000
     22      22.0678      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1871      2.00000
      2      -6.8456      2.00000
      3      -4.8893      2.00000
      4      -3.5852      2.00000
      5       1.5020      2.00000
      6       2.6597      2.00000
      7       3.5598      2.00000
      8       5.7353      2.00000
      9       6.3438      2.00000
     10       6.4952      2.00000
     11       7.0761      2.00000
     12       7.7863      2.00000
     13       8.0795      2.00000
     14       9.7419      2.00000
     15      14.7881      2.00000
     16      16.7963      2.00000
     17      17.6163      0.00000
     18      18.1556      0.00000
     19      19.4301      0.00000
     20      21.3357      0.00000
     21      21.3831      0.00000
     22      23.9921      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8435      2.00000
      2      -7.9560      2.00000
      3      -2.3869      2.00000
      4      -1.7793      2.00000
      5       1.6430      2.00000
      6       2.4063      2.00000
      7       3.7889      2.00000
      8       4.6687      2.00000
      9       5.5420      2.00000
     10       5.5573      2.00000
     11       6.5926      2.00000
     12       7.5375      2.00000
     13       8.1654      2.00000
     14      10.7092      2.00000
     15      15.3178      2.00000
     16      16.1996      2.00000
     17      17.1770      1.25427
     18      17.3125      0.11154
     19      17.4724      0.00012
     20      19.0242      0.00000
     21      19.9729      0.00000
     22      21.3051      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3468      2.00000
      2      -5.7379      2.00000
      3      -4.8185      2.00000
      4      -2.9724      2.00000
      5      -1.0208      2.00000
      6      -0.9304      2.00000
      7       2.5299      2.00000
      8       5.7331      2.00000
      9       5.8552      2.00000
     10       6.0138      2.00000
     11       7.6324      2.00000
     12       7.9860      2.00000
     13       9.4044      2.00000
     14       9.7806      2.00000
     15      11.2445      2.00000
     16      13.8532      2.00000
     17      19.2324      0.00000
     18      19.3943      0.00000
     19      19.4506      0.00000
     20      20.5901      0.00000
     21      20.7270      0.00000
     22      21.9532      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4623      2.00000
      2      -6.1683      2.00000
      3      -2.8276      2.00000
      4      -1.7478      2.00000
      5       0.0920      2.00000
      6       0.7969      2.00000
      7       1.8381      2.00000
      8       3.4272      2.00000
      9       3.8248      2.00000
     10       4.3025      2.00000
     11       4.6057      2.00000
     12       8.0055      2.00000
     13       9.6803      2.00000
     14       9.9342      2.00000
     15      15.4204      2.00000
     16      17.6064      0.00000
     17      18.2662      0.00000
     18      18.4355      0.00000
     19      20.4269      0.00000
     20      20.6402      0.00000
     21      21.5557      0.00000
     22      23.4273      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2112      2.00000
      2      -8.0994      2.00000
      3      -0.4871      2.00000
      4       0.5194      2.00000
      5       1.5762      2.00000
      6       1.7301      2.00000
      7       2.9147      2.00000
      8       4.0608      2.00000
      9       4.2721      2.00000
     10       4.8240      2.00000
     11       4.8920      2.00000
     12       7.4835      2.00000
     13       7.5735      2.00000
     14      10.2704      2.00000
     15      15.7609      2.00000
     16      16.3187      2.00000
     17      18.0346      0.00000
     18      18.1212      0.00000
     19      20.1580      0.00000
     20      20.1636      0.00000
     21      21.5052      0.00000
     22      22.5765      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
  9.239  12.264   0.001   0.000   0.001  -0.004  -0.001  -0.001
 12.264  16.277   0.002   0.001   0.001  -0.005  -0.001  -0.002
  0.001   0.002  -3.479  -0.000  -0.000   6.807   0.000   0.000
  0.000   0.001  -0.000  -3.472  -0.002   0.000   6.794   0.004
  0.001   0.001  -0.000  -0.002  -3.478   0.000   0.004   6.803
 -0.004  -0.005   6.807   0.000   0.000 -15.398  -0.000   0.000
 -0.001  -0.001   0.000   6.794   0.004  -0.000 -15.376  -0.009
 -0.001  -0.002   0.000   0.004   6.803   0.000  -0.009 -15.391
 total augmentation occupancy for first ion, spin component:           1
  8.819  -4.224  -0.039  -0.106  -0.056   0.006  -0.007  -0.006
 -4.224   2.222   0.004   0.058   0.026  -0.007   0.001   0.002
 -0.039   0.004   1.699   0.069   0.032   0.161   0.013   0.004
 -0.106   0.058   0.069   1.503  -0.003   0.013   0.104   0.008
 -0.056   0.026   0.032  -0.003   1.792   0.004   0.008   0.169
  0.006  -0.007   0.161   0.013   0.004   0.018   0.001   0.000
 -0.007   0.001   0.013   0.104   0.008   0.001   0.013   0.001
 -0.006   0.002   0.004   0.008   0.169   0.000   0.001   0.018


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


    CHARGE:  cpu time    0.0992: real time    0.0992
    FORLOC:  cpu time    0.0040: real time    0.0040
    FORNL :  cpu time    0.2368: real time    0.2369
    STRESS:  cpu time    0.4985: real time    0.4987
    FORCOR:  cpu time    0.0520: real time    0.0520
    FORHAR:  cpu time    0.0143: real time    0.0143
    MIXING:  cpu time    0.0012: real time    0.0012
    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   149.53378   149.53378   149.53378
  Ewald    -494.20164  -471.92839  -577.11479    -6.01317     0.65684    53.11350
  Hartree    16.14685    27.38409    26.62901    -4.60991    -7.06450    10.30641
  E(xc)    -126.75290  -126.66798  -126.76001     0.00122    -0.09854     0.28121
  Local     -23.07718   -52.22176    33.33640    10.55939     6.90092   -54.42544
  n-local   -24.82724   -24.40205   -36.22052     0.51720     2.29046     1.01396
  augment    -3.23904    -3.25901    -3.04984    -0.00998    -0.01867    -0.06581
  Kinetic   520.74365   520.96089   618.13017    -2.87121   -20.09804   -14.54627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.32628    19.39956    84.48420    -2.42645   -17.43152    -4.32243
  in kB     652.84964   884.03952  3849.95090  -110.57337  -794.35579  -196.97364
  external pressure =     1795.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.847E+00 0.534E+01 -.572E+00   -.124E+01 -.655E+01 0.262E+00   0.434E+00 0.150E+01 0.262E+00   0.320E-04 0.204E-03 -.208E-04
   -.847E+00 -.534E+01 0.572E+00   0.124E+01 0.655E+01 -.262E+00   -.434E+00 -.150E+01 -.262E+00   -.320E-04 -.204E-03 0.208E-04
   0.847E+00 0.534E+01 -.572E+00   -.124E+01 -.655E+01 0.262E+00   0.434E+00 0.150E+01 0.262E+00   0.320E-04 0.204E-03 -.208E-04
   -.847E+00 -.534E+01 0.572E+00   0.124E+01 0.655E+01 -.262E+00   -.434E+00 -.150E+01 -.262E+00   -.320E-04 -.204E-03 0.208E-04
   0.847E+00 0.534E+01 -.572E+00   -.124E+01 -.655E+01 0.262E+00   0.434E+00 0.150E+01 0.262E+00   0.320E-04 0.204E-03 -.208E-04
   -.847E+00 -.534E+01 0.572E+00   0.124E+01 0.655E+01 -.262E+00   -.434E+00 -.150E+01 -.262E+00   -.320E-04 -.204E-03 0.208E-04
   0.847E+00 0.534E+01 -.572E+00   -.124E+01 -.655E+01 0.262E+00   0.434E+00 0.150E+01 0.262E+00   0.320E-04 0.204E-03 -.208E-04
   -.847E+00 -.534E+01 0.572E+00   0.124E+01 0.655E+01 -.262E+00   -.434E+00 -.150E+01 -.262E+00   -.320E-04 -.204E-03 0.208E-04
 -----------------------------------------------------------------------------------------------
   -.444E-12 0.889E-12 0.231E-12   0.533E-14 -.444E-14 0.649E-14   -.333E-15 0.222E-15 0.555E-16   -.242E-17 -.501E-14 -.142E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80739     -2.04365     -1.45703         0.041587      0.299122     -0.048185
      2.18346     -2.48451     -1.64092        -0.041587     -0.299122      0.048185
      2.08865     -0.65113      0.46368         0.041587      0.299122     -0.048185
      3.46472     -1.09199      0.27979        -0.041587     -0.299122      0.048185
      1.64109      0.24136     -1.06807         0.041587      0.299122     -0.048185
      3.01716     -0.19950     -1.25196        -0.041587     -0.299122      0.048185
      3.27270     -1.64840     -1.31041         0.041587      0.299122     -0.048185
      4.64877     -2.08926     -1.49430        -0.041587     -0.299122      0.048185
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.18645230 eV

  energy  without entropy=      -50.18063859  energy(sigma->0) =      -50.18354544
 
 d Force = 0.9661482E-02[ 0.719E-02, 0.121E-01]  d Energy = 0.9639670E-02 0.218E-04
 d Force =-0.1446512E+00[-0.152E+00,-0.137E+00]  d Ewald  =-0.1446325E+00-0.187E-04


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


    POTLOK:  cpu time    0.0554: real time    0.0556


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.009640  1 .order   -0.009661   -0.012136   -0.007187
  (g-gl).g = 0.136E-01      g.g   = 0.108E+00  gl.gl    = 0.135E+00
 g(Force)  = 0.108E+00   g(Stress)= 0.000E+00 ortho     = 0.820E-02
 gamma     =   0.10129
 trial     =   0.11115
 opt step  =   0.28424  (harmonic =   0.27254) maximal distance =0.00723295
 next E    =   -50.191965   (d E  =  -0.01515)


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


    WAVPRE:  cpu time    0.0103: real time    0.0103
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0476: real time    0.0477
     LOOP+:  cpu time    6.9123: real time    6.9162


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


    POTLOK:  cpu time    0.0518: real time    0.0518
    SETDIJ:  cpu time    0.0065: real time    0.0065
     EDDAV:  cpu time    1.2132: real time    1.2162
       DOS:  cpu time    0.0026: real time    0.0026
    CHARGE:  cpu time    0.0965: real time    0.0965
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.3716: real time    1.3747

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.5570044E-02  (-0.4234549E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7860020 magnetization 

 Broyden mixing:
  rms(total) = 0.16448E-01    rms(broyden)= 0.16441E-01
  rms(prec ) = 0.32980E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.98617440
  -Hartree energ DENC   =       -70.30991990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50709123
  PAW double counting   =      3694.12487177    -3699.76929957
  entropy T*S    EENTRO =        -0.00698223
  eigenvalues    EBANDS =       123.51231123
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19202256 eV

  energy without entropy =      -50.18504033  energy(sigma->0) =      -50.18853144


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0525
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    1.3439: real time    1.3457
       DOS:  cpu time    0.0027: real time    0.0027
    CHARGE:  cpu time    0.1245: real time    0.1248
    MIXING:  cpu time    0.0014: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.5308: real time    1.5345

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5205211E-04  (-0.6728716E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7859533 magnetization 

 Broyden mixing:
  rms(total) = 0.97677E-02    rms(broyden)= 0.97669E-02
  rms(prec ) = 0.19506E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9320
  1.9320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.98617440
  -Hartree energ DENC   =       -70.33636897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50818207
  PAW double counting   =      3694.47517742    -3700.12000566
  entropy T*S    EENTRO =        -0.00687751
  eigenvalues    EBANDS =       123.53791313
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19207461 eV

  energy without entropy =      -50.18519711  energy(sigma->0) =      -50.18863586


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0616: real time    0.0653
    SETDIJ:  cpu time    0.0071: real time    0.0071
     EDDAV:  cpu time    1.5722: real time    1.5819
       DOS:  cpu time    0.0058: real time    0.0058
    CHARGE:  cpu time    0.1435: real time    0.1436
    MIXING:  cpu time    0.0020: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.7920: real time    1.8069

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) : 0.2543389E-03  (-0.6604335E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7859108 magnetization 

 Broyden mixing:
  rms(total) = 0.11431E-02    rms(broyden)= 0.11423E-02
  rms(prec ) = 0.25557E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5500
  1.0526  2.0474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.98617440
  -Hartree energ DENC   =       -70.36128985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50888947
  PAW double counting   =      3695.75782687    -3701.40316509
  entropy T*S    EENTRO =        -0.00676661
  eigenvalues    EBANDS =       123.56278002
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19182027 eV

  energy without entropy =      -50.18505366  energy(sigma->0) =      -50.18843697


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0763: real time    0.0825
    SETDIJ:  cpu time    0.0093: real time    0.0093
     EDDAV:  cpu time    1.3637: real time    1.3683
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.5092: real time    1.5201

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.2485634E-05  (-0.7635805E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7859172 magnetization 

 Broyden mixing:
  rms(total) = 0.77521E-03    rms(broyden)= 0.77519E-03
  rms(prec ) = 0.10526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7074
  2.3563  1.2813  1.4846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.98617440
  -Hartree energ DENC   =       -70.35549355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50854984
  PAW double counting   =      3695.76028163    -3701.40550086
  entropy T*S    EENTRO =        -0.00677790
  eigenvalues    EBANDS =       123.55721318
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19182276 eV

  energy without entropy =      -50.18504485  energy(sigma->0) =      -50.18843381


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0323: real time    0.0323
    SETDIJ:  cpu time    0.0043: real time    0.0043
     EDDAV:  cpu time    0.6473: real time    0.6481
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6846: real time    0.6854

 eigenvalue-minimisations  :  1020
 total energy-change (2. order) : 0.4498006E-06  (-0.9717094E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7859172 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.98617440
  -Hartree energ DENC   =       -70.35341156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50835679
  PAW double counting   =      3695.79429635    -3701.43948057
  entropy T*S    EENTRO =        -0.00677708
  eigenvalues    EBANDS =       123.55528885
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19182231 eV

  energy without entropy =      -50.18504523  energy(sigma->0) =      -50.18843377


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0013       2 -42.0013       3 -42.0013       4 -42.0013       5 -42.0013
       6 -42.0013       7 -42.0013       8 -42.0013
 
 
 
 E-fermi :  17.1918     XC(G=0): -14.8108     alpha+bet :-22.8049

 Fermi energy:        17.1918343908

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0379      2.00000
      2      -5.7312      2.00000
      3      -1.7587      2.00000
      4      -1.6453      2.00000
      5       1.5197      2.00000
      6       2.1010      2.00000
      7       2.9164      2.00000
      8       3.3335      2.00000
      9       4.1947      2.00000
     10       6.8706      2.00000
     11       7.2126      2.00000
     12       7.3510      2.00000
     13       8.4418      2.00000
     14       8.6370      2.00000
     15      12.6016      2.00000
     16      17.5501      0.00000
     17      18.1292      0.00000
     18      18.6093      0.00000
     19      19.1069      0.00000
     20      19.4829      0.00000
     21      20.5038      0.00000
     22      20.6626      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1536      2.00000
      2      -4.3854      2.00000
      3      -3.9422      2.00000
      4      -1.4507      2.00000
      5       0.3941      2.00000
      6       1.3901      2.00000
      7       2.2500      2.00000
      8       2.4806      2.00000
      9       4.5574      2.00000
     10       4.6120      2.00000
     11       5.4774      2.00000
     12       6.0313      2.00000
     13       6.2493      2.00000
     14      11.4498      2.00000
     15      14.3195      2.00000
     16      14.7763      2.00000
     17      18.9342      0.00000
     18      19.5195      0.00000
     19      21.4399      0.00000
     20      23.1854      0.00000
     21      23.3224      0.00000
     22      23.9160      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3869      2.00000
      2      -5.2271      2.00000
      3      -3.8718      2.00000
      4      -2.7520      2.00000
      5       0.0239      2.00000
      6       0.0329      2.00000
      7       2.4886      2.00000
      8       3.8933      2.00000
      9       4.5212      2.00000
     10       4.5950      2.00000
     11       6.0170      2.00000
     12       8.4815      2.00000
     13       8.9889      2.00000
     14       9.4833      2.00000
     15      13.6275      2.00000
     16      15.9296      2.00000
     17      16.5282      2.00000
     18      17.7719      0.00000
     19      21.0974      0.00000
     20      22.4219      0.00000
     21      23.3408      0.00000
     22      23.7659      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7825      2.00000
      2      -5.2324      2.00000
      3      -3.7097      2.00000
      4      -1.6304      2.00000
      5       0.1941      2.00000
      6       2.2427      2.00000
      7       4.0421      2.00000
      8       4.3126      2.00000
      9       4.8065      2.00000
     10       4.9000      2.00000
     11       7.8558      2.00000
     12       8.5577      2.00000
     13       9.5601      2.00000
     14      10.4149      2.00000
     15      13.1740      2.00000
     16      15.5498      2.00000
     17      16.4753      2.00000
     18      18.4593      0.00000
     19      18.8549      0.00000
     20      19.2991      0.00000
     21      19.5161      0.00000
     22      21.4406      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8736      2.00000
      2      -6.0497      2.00000
      3      -4.9103      2.00000
      4      -0.9195      2.00000
      5      -0.4214      2.00000
      6       1.8686      2.00000
      7       2.2116      2.00000
      8       5.6226      2.00000
      9       6.1368      2.00000
     10       6.7569      2.00000
     11       6.9776      2.00000
     12       7.2723      2.00000
     13       8.4414      2.00000
     14      10.5292      2.00000
     15      14.9235      2.00000
     16      17.5480      0.00000
     17      17.7734      0.00000
     18      18.4118      0.00000
     19      19.2177      0.00000
     20      21.0075      0.00000
     21      21.2456      0.00000
     22      22.6393      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5750      2.00000
      2      -4.9433      2.00000
      3      -2.7456      2.00000
      4      -2.4838      2.00000
      5      -1.1338      2.00000
      6       1.6247      2.00000
      7       2.1700      2.00000
      8       2.7580      2.00000
      9       3.8918      2.00000
     10       3.9178      2.00000
     11       5.3794      2.00000
     12       5.5209      2.00000
     13       8.6970      2.00000
     14       9.1778      2.00000
     15      16.8797      1.99999
     16      19.9267      0.00000
     17      20.0856      0.00000
     18      20.9756      0.00000
     19      21.7630      0.00000
     20      22.0317      0.00000
     21      22.7989      0.00000
     22      22.9498      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.9095      2.00000
      2      -6.0966      2.00000
      3      -5.3114      2.00000
      4      -0.7591      2.00000
      5      -0.4806      2.00000
      6      -0.3477      2.00000
      7       1.8451      2.00000
      8       2.4782      2.00000
      9       3.2165      2.00000
     10       4.6060      2.00000
     11       7.2175      2.00000
     12       7.7212      2.00000
     13       8.0198      2.00000
     14      12.0711      2.00000
     15      15.7373      2.00000
     16      16.3601      2.00000
     17      19.4866      0.00000
     18      20.0685      0.00000
     19      20.7255      0.00000
     20      22.0750      0.00000
     21      23.8417      0.00000
     22      24.2709      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0498      2.00000
      2      -7.5121      2.00000
      3      -3.8047      2.00000
      4      -1.8169      2.00000
      5      -0.3814      2.00000
      6       0.1727      2.00000
      7       2.2855      2.00000
      8       4.2274      2.00000
      9       6.1152      2.00000
     10       8.1834      2.00000
     11       8.8135      2.00000
     12      10.2655      2.00000
     13      10.3695      2.00000
     14      11.7591      2.00000
     15      13.1142      2.00000
     16      14.2359      2.00000
     17      17.0511      1.95340
     18      17.3469      0.02829
     19      17.5609      0.00000
     20      20.7340      0.00000
     21      22.1924      0.00000
     22      23.0481      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1187      2.00000
      2      -7.3219      2.00000
      3      -3.4022      2.00000
      4      -2.8926      2.00000
      5      -0.2714      2.00000
      6      -0.0767      2.00000
      7       3.0605      2.00000
      8       5.4814      2.00000
      9       6.0749      2.00000
     10       6.9856      2.00000
     11       8.8082      2.00000
     12      10.2690      2.00000
     13      10.5915      2.00000
     14      10.8541      2.00000
     15      13.6350      2.00000
     16      13.9733      2.00000
     17      17.0446      1.96274
     18      18.0067      0.00000
     19      18.4526      0.00000
     20      19.8351      0.00000
     21      21.7453      0.00000
     22      22.8394      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6422      2.00000
      2      -6.1050      2.00000
      3      -5.6206      2.00000
      4      -1.6246      2.00000
      5      -0.8144      2.00000
      6       0.8508      2.00000
      7       2.5643      2.00000
      8       3.0001      2.00000
      9       3.2375      2.00000
     10       3.4318      2.00000
     11       7.3194      2.00000
     12       7.4723      2.00000
     13       8.7464      2.00000
     14      10.9467      2.00000
     15      15.5887      2.00000
     16      17.8072      0.00000
     17      19.6328      0.00000
     18      20.0198      0.00000
     19      20.7174      0.00000
     20      21.1805      0.00000
     21      21.8648      0.00000
     22      22.5783      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7643      2.00000
      2      -4.2973      2.00000
      3      -2.4319      2.00000
      4      -2.2834      2.00000
      5      -1.0569      2.00000
      6       0.4604      2.00000
      7       0.6795      2.00000
      8       2.4940      2.00000
      9       3.4126      2.00000
     10       5.5844      2.00000
     11       5.6127      2.00000
     12       5.7790      2.00000
     13       9.0507      2.00000
     14       9.6813      2.00000
     15      18.2021      0.00000
     16      18.9961      0.00000
     17      20.3203      0.00000
     18      20.6128      0.00000
     19      20.9403      0.00000
     20      22.1161      0.00000
     21      22.5000      0.00000
     22      23.1355      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0001      2.00000
      2      -5.9237      2.00000
      3      -4.0865      2.00000
      4      -1.6863      2.00000
      5      -1.0916      2.00000
      6       1.8409      2.00000
      7       2.8048      2.00000
      8       4.7123      2.00000
      9       5.6590      2.00000
     10       6.6455      2.00000
     11       7.0292      2.00000
     12       8.2115      2.00000
     13       8.9590      2.00000
     14      11.3051      2.00000
     15      16.5072      2.00000
     16      16.5736      2.00000
     17      17.6739      0.00000
     18      17.9005      0.00000
     19      20.0527      0.00000
     20      20.1433      0.00000
     21      20.8600      0.00000
     22      21.9261      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7873      2.00000
      2      -5.2225      2.00000
      3      -3.4618      2.00000
      4      -1.6367      2.00000
      5      -0.3527      2.00000
      6       1.6286      2.00000
      7       3.8490      2.00000
      8       4.7508      2.00000
      9       5.0489      2.00000
     10       6.1694      2.00000
     11       7.5509      2.00000
     12       8.4631      2.00000
     13       9.8113      2.00000
     14      10.0719      2.00000
     15      13.4410      2.00000
     16      15.5157      2.00000
     17      16.5467      2.00000
     18      18.2800      0.00000
     19      18.2993      0.00000
     20      18.6998      0.00000
     21      19.4877      0.00000
     22      21.6151      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3334      2.00000
      2      -5.4248      2.00000
      3      -3.4930      2.00000
      4      -3.1718      2.00000
      5       0.4274      2.00000
      6       0.8077      2.00000
      7       1.1338      2.00000
      8       3.5015      2.00000
      9       3.6597      2.00000
     10       5.9986      2.00000
     11       7.4565      2.00000
     12       8.5810      2.00000
     13       8.6427      2.00000
     14       8.6838      2.00000
     15      13.6913      2.00000
     16      15.9658      2.00000
     17      16.3306      2.00000
     18      17.9196      0.00000
     19      21.1719      0.00000
     20      21.3113      0.00000
     21      22.8067      0.00000
     22      22.9077      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2732      2.00000
      2      -3.8183      2.00000
      3      -3.5461      2.00000
      4      -1.8192      2.00000
      5      -0.2083      2.00000
      6       1.0064      2.00000
      7       1.9836      2.00000
      8       2.6170      2.00000
      9       2.9471      2.00000
     10       5.5154      2.00000
     11       6.2365      2.00000
     12       6.3460      2.00000
     13       7.8350      2.00000
     14       9.6140      2.00000
     15      14.7089      2.00000
     16      15.3325      2.00000
     17      19.8014      0.00000
     18      21.1090      0.00000
     19      21.5537      0.00000
     20      21.5677      0.00000
     21      21.9018      0.00000
     22      23.7685      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0988      2.00000
      2      -5.3143      2.00000
      3      -2.2420      2.00000
      4      -1.4813      2.00000
      5       1.2232      2.00000
      6       2.3520      2.00000
      7       2.6366      2.00000
      8       3.1046      2.00000
      9       4.8172      2.00000
     10       6.1076      2.00000
     11       6.3209      2.00000
     12       6.7620      2.00000
     13       9.7400      2.00000
     14      10.1519      2.00000
     15      13.6187      2.00000
     16      16.2292      2.00000
     17      17.4329      0.00065
     18      17.8122      0.00000
     19      19.4952      0.00000
     20      19.5830      0.00000
     21      21.0865      0.00000
     22      21.4897      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0338      2.00000
      2      -8.4102      2.00000
      3      -0.9641      2.00000
      4       1.1342      2.00000
      5       1.7956      2.00000
      6       2.1836      2.00000
      7       2.3543      2.00000
      8       4.0455      2.00000
      9       4.2012      2.00000
     10       5.4082      2.00000
     11       5.8068      2.00000
     12       6.3414      2.00000
     13       8.1907      2.00000
     14       8.7311      2.00000
     15      13.7063      2.00000
     16      18.8606      0.00000
     17      18.9963      0.00000
     18      19.0210      0.00000
     19      20.0640      0.00000
     20      20.2106      0.00000
     21      20.8268      0.00000
     22      20.8367      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1082      2.00000
      2      -6.7902      2.00000
      3      -3.2215      2.00000
      4      -1.0908      2.00000
      5      -0.6259      2.00000
      6       2.2808      2.00000
      7       2.6557      2.00000
      8       2.9608      2.00000
      9       3.2037      2.00000
     10       4.8264      2.00000
     11       4.9307      2.00000
     12       6.2989      2.00000
     13       8.0467      2.00000
     14      13.0842      2.00000
     15      14.8347      2.00000
     16      15.6739      2.00000
     17      16.8682      2.00000
     18      17.9841      0.00000
     19      21.2746      0.00000
     20      21.9947      0.00000
     21      23.6202      0.00000
     22      23.8883      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5166      2.00000
      2      -5.4620      2.00000
      3      -4.2134      2.00000
      4      -4.0094      2.00000
      5      -1.5736      2.00000
      6       0.2620      2.00000
      7       3.1358      2.00000
      8       4.1067      2.00000
      9       5.7484      2.00000
     10       6.3422      2.00000
     11       7.0666      2.00000
     12       8.4609      2.00000
     13       9.3031      2.00000
     14      10.9054      2.00000
     15      11.3145      2.00000
     16      12.7384      2.00000
     17      18.1082      0.00000
     18      18.9389      0.00000
     19      20.8503      0.00000
     20      21.9037      0.00000
     21      22.6341      0.00000
     22      22.8600      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8354      2.00000
      2      -7.9794      2.00000
      3      -3.1186      2.00000
      4      -0.7303      2.00000
      5       2.3013      2.00000
      6       2.4662      2.00000
      7       2.9246      2.00000
      8       4.7744      2.00000
      9       5.0679      2.00000
     10       5.8377      2.00000
     11       5.9059      2.00000
     12       7.7833      2.00000
     13       7.9304      2.00000
     14      11.0398      2.00000
     15      14.6555      2.00000
     16      16.1656      2.00000
     17      17.3116      0.09043
     18      17.4191      0.00131
     19      17.4267      0.00090
     20      18.6826      0.00000
     21      22.4540      0.00000
     22      23.2076      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8150      2.00000
      2      -7.4728      2.00000
      3      -5.2659      2.00000
      4      -3.0199      2.00000
      5       1.0551      2.00000
      6       4.0142      2.00000
      7       4.5731      2.00000
      8       5.3781      2.00000
      9       6.2435      2.00000
     10       6.2986      2.00000
     11       7.0830      2.00000
     12       7.1945      2.00000
     13       7.5057      2.00000
     14       9.0159      2.00000
     15      14.1223      2.00000
     16      17.2186      0.70520
     17      17.8618      0.00000
     18      18.0281      0.00000
     19      18.7843      0.00000
     20      22.2151      0.00000
     21      22.4238      0.00000
     22      23.0913      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4816      2.00000
      2      -6.5556      2.00000
      3      -2.8995      2.00000
      4      -1.6888      2.00000
      5      -0.6314      2.00000
      6      -0.3290      2.00000
      7       0.6497      2.00000
      8       1.6803      2.00000
      9       5.2187      2.00000
     10       5.2494      2.00000
     11       6.3465      2.00000
     12       6.9239      2.00000
     13      10.2224      2.00000
     14      11.0703      2.00000
     15      14.9061      2.00000
     16      17.0906      1.84771
     17      18.9924      0.00000
     18      20.3082      0.00000
     19      20.9626      0.00000
     20      22.3424      0.00000
     21      22.4085      0.00000
     22      22.4891      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3771      2.00000
      2      -5.1827      2.00000
      3      -4.5683      2.00000
      4      -3.3933      2.00000
      5      -2.6404      2.00000
      6      -2.5284      2.00000
      7       3.9663      2.00000
      8       4.5152      2.00000
      9       5.3154      2.00000
     10       5.9511      2.00000
     11       7.0320      2.00000
     12       7.1235      2.00000
     13       9.0102      2.00000
     14      12.5563      2.00000
     15      14.9319      2.00000
     16      16.6629      2.00000
     17      17.2450      0.45198
     18      18.4270      0.00000
     19      19.4062      0.00000
     20      21.5072      0.00000
     21      21.6456      0.00000
     22      21.8705      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0503      2.00000
      2      -6.7934      2.00000
      3      -6.4628      2.00000
      4      -4.2988      2.00000
      5       1.3721      2.00000
      6       2.2224      2.00000
      7       4.0504      2.00000
      8       4.7483      2.00000
      9       6.9779      2.00000
     10       7.2358      2.00000
     11       8.2995      2.00000
     12       8.3144      2.00000
     13      11.1649      2.00000
     14      12.2007      2.00000
     15      12.3508      2.00000
     16      13.2308      2.00000
     17      16.7982      2.00000
     18      17.0518      1.95227
     19      18.3979      0.00000
     20      19.5018      0.00000
     21      22.6848      0.00000
     22      22.7167      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2519      2.00000
      2      -6.2303      2.00000
      3      -6.1440      2.00000
      4      -5.2041      2.00000
      5       0.7698      2.00000
      6       3.3996      2.00000
      7       3.6727      2.00000
      8       6.1634      2.00000
      9       6.8015      2.00000
     10       6.9730      2.00000
     11       7.2558      2.00000
     12       8.8459      2.00000
     13      10.9085      2.00000
     14      11.2071      2.00000
     15      12.5064      2.00000
     16      13.7748      2.00000
     17      16.9415      1.99960
     18      17.7332      0.00000
     19      18.4211      0.00000
     20      18.8250      0.00000
     21      21.6060      0.00000
     22      22.4394      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.6141      2.00000
      2      -5.5598      2.00000
      3      -5.1994      2.00000
      4      -3.3931      2.00000
      5      -3.2907      2.00000
      6      -1.6532      2.00000
      7       3.8468      2.00000
      8       5.1317      2.00000
      9       5.5348      2.00000
     10       5.6526      2.00000
     11       6.5097      2.00000
     12       8.3763      2.00000
     13       8.6911      2.00000
     14      10.6405      2.00000
     15      15.9035      2.00000
     16      17.7163      0.00000
     17      17.9932      0.00000
     18      18.3002      0.00000
     19      18.6121      0.00000
     20      19.7179      0.00000
     21      21.2771      0.00000
     22      22.0703      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0548      2.00000
      2      -5.5886      2.00000
      3      -2.3188      2.00000
      4      -1.5645      2.00000
      5      -1.5318      2.00000
      6      -0.4529      2.00000
      7       0.4035      2.00000
      8       1.3833      2.00000
      9       3.5289      2.00000
     10       6.0007      2.00000
     11       7.2976      2.00000
     12       7.3284      2.00000
     13      10.4410      2.00000
     14      11.9247      2.00000
     15      15.0647      2.00000
     16      18.1160      0.00000
     17      18.7483      0.00000
     18      20.1158      0.00000
     19      20.5236      0.00000
     20      21.1081      0.00000
     21      21.2384      0.00000
     22      22.0836      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1924      2.00000
      2      -6.8532      2.00000
      3      -4.8992      2.00000
      4      -3.5892      2.00000
      5       1.4655      2.00000
      6       2.6829      2.00000
      7       3.6038      2.00000
      8       5.6768      2.00000
      9       6.3329      2.00000
     10       6.4794      2.00000
     11       7.0939      2.00000
     12       7.8459      2.00000
     13       8.0470      2.00000
     14       9.7107      2.00000
     15      14.8279      2.00000
     16      16.8169      2.00000
     17      17.5695      0.00000
     18      18.1550      0.00000
     19      19.5067      0.00000
     20      21.3450      0.00000
     21      21.3508      0.00000
     22      23.9422      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8483      2.00000
      2      -7.9647      2.00000
      3      -2.3974      2.00000
      4      -1.7979      2.00000
      5       1.6670      2.00000
      6       2.3897      2.00000
      7       3.8064      2.00000
      8       4.6552      2.00000
      9       5.5301      2.00000
     10       5.5686      2.00000
     11       6.5543      2.00000
     12       7.5798      2.00000
     13       8.1335      2.00000
     14      10.7240      2.00000
     15      15.3011      2.00000
     16      16.1767      2.00000
     17      17.1930      0.98659
     18      17.3578      0.01893
     19      17.5184      0.00000
     20      19.0659      0.00000
     21      20.0129      0.00000
     22      21.2482      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3517      2.00000
      2      -5.7519      2.00000
      3      -4.8406      2.00000
      4      -2.9830      2.00000
      5      -1.0196      2.00000
      6      -0.8930      2.00000
      7       2.5570      2.00000
      8       5.7136      2.00000
      9       5.8370      2.00000
     10       6.0220      2.00000
     11       7.5936      2.00000
     12       8.0116      2.00000
     13       9.3802      2.00000
     14       9.7693      2.00000
     15      11.2264      2.00000
     16      13.8746      2.00000
     17      19.1910      0.00000
     18      19.3967      0.00000
     19      19.4271      0.00000
     20      20.6753      0.00000
     21      20.7346      0.00000
     22      21.9333      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4709      2.00000
      2      -6.1734      2.00000
      3      -2.8347      2.00000
      4      -1.7802      2.00000
      5       0.0728      2.00000
      6       0.8256      2.00000
      7       1.8794      2.00000
      8       3.4149      2.00000
      9       3.8452      2.00000
     10       4.2980      2.00000
     11       4.6103      2.00000
     12       7.9704      2.00000
     13       9.6466      2.00000
     14       9.9323      2.00000
     15      15.4169      2.00000
     16      17.5975      0.00000
     17      18.2805      0.00000
     18      18.3938      0.00000
     19      20.4551      0.00000
     20      20.7763      0.00000
     21      21.5086      0.00000
     22      23.4258      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2169      2.00000
      2      -8.1057      2.00000
      3      -0.5016      2.00000
      4       0.5163      2.00000
      5       1.5572      2.00000
      6       1.6880      2.00000
      7       2.8954      2.00000
      8       4.0896      2.00000
      9       4.3213      2.00000
     10       4.8462      2.00000
     11       4.8785      2.00000
     12       7.4938      2.00000
     13       7.5407      2.00000
     14      10.2801      2.00000
     15      15.7370      2.00000
     16      16.3451      2.00000
     17      18.0693      0.00000
     18      18.1739      0.00000
     19      20.1739      0.00000
     20      20.1985      0.00000
     21      21.5164      0.00000
     22      22.4996      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
  9.239  12.264   0.001   0.000   0.001  -0.004  -0.001  -0.001
 12.264  16.278   0.002   0.001   0.001  -0.006  -0.001  -0.002
  0.001   0.002  -3.480  -0.000  -0.000   6.807   0.000  -0.000
  0.000   0.001  -0.000  -3.472  -0.002   0.000   6.794   0.004
  0.001   0.001  -0.000  -0.002  -3.478  -0.000   0.004   6.803
 -0.004  -0.006   6.807   0.000  -0.000 -15.398  -0.000   0.001
 -0.001  -0.001   0.000   6.794   0.004  -0.000 -15.376  -0.008
 -0.001  -0.002  -0.000   0.004   6.803   0.001  -0.008 -15.391
 total augmentation occupancy for first ion, spin component:           1
  8.823  -4.227  -0.019  -0.097  -0.053   0.009  -0.006  -0.005
 -4.227   2.222  -0.006   0.053   0.024  -0.009  -0.000   0.002
 -0.019  -0.006   1.710   0.068   0.028   0.162   0.013   0.003
 -0.097   0.053   0.068   1.501  -0.003   0.013   0.104   0.008
 -0.053   0.024   0.028  -0.003   1.785   0.003   0.008   0.168
  0.009  -0.009   0.162   0.013   0.003   0.018   0.001   0.000
 -0.006  -0.000   0.013   0.104   0.008   0.001   0.013   0.001
 -0.005   0.002   0.003   0.008   0.168   0.000   0.001   0.018


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


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0028: real time    0.0028
    FORNL :  cpu time    0.1454: real time    0.1454
    STRESS:  cpu time    0.3412: real time    0.3412
    FORCOR:  cpu time    0.0353: real time    0.0353
    FORHAR:  cpu time    0.0114: real time    0.0114
    MIXING:  cpu time    0.0008: real time    0.0008
    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   149.53378   149.53378   149.53378
  Ewald    -499.17475  -467.30260  -576.51123   -10.19923     0.67415    51.85905
  Hartree    15.47699    27.94652    26.92960    -5.29803    -7.00088    10.13506
  E(xc)    -126.77304  -126.66794  -126.76452    -0.00805    -0.09703     0.27782
  Local     -18.35712   -56.65058    32.57561    14.66672     6.87821   -53.30442
  n-local   -24.93767   -24.50101   -36.27642     0.47269     2.30764     0.96923
  augment    -3.23617    -3.26868    -3.05504    -0.00430    -0.01930    -0.06332
  Kinetic   521.12351   520.88841   618.08854    -2.35509   -20.17953   -14.05084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.65553    19.97790    84.52032    -2.72529   -17.43674    -4.17743
  in kB     622.28332   910.39442  3851.59677  -124.19175  -794.59361  -190.36559
  external pressure =     1794.76 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.107E+01 0.635E+01 -.157E+00   -.154E+01 -.775E+01 -.208E+00   0.437E+00 0.137E+01 0.297E+00   0.410E-04 0.398E-03 0.181E-04
   -.107E+01 -.635E+01 0.157E+00   0.154E+01 0.775E+01 0.208E+00   -.437E+00 -.137E+01 -.297E+00   -.410E-04 -.398E-03 -.181E-04
   0.107E+01 0.635E+01 -.157E+00   -.154E+01 -.775E+01 -.208E+00   0.437E+00 0.137E+01 0.297E+00   0.410E-04 0.398E-03 0.181E-04
   -.107E+01 -.635E+01 0.157E+00   0.154E+01 0.775E+01 0.208E+00   -.437E+00 -.137E+01 -.297E+00   -.410E-04 -.398E-03 -.181E-04
   0.107E+01 0.635E+01 -.157E+00   -.154E+01 -.775E+01 -.208E+00   0.437E+00 0.137E+01 0.297E+00   0.410E-04 0.398E-03 0.181E-04
   -.107E+01 -.635E+01 0.157E+00   0.154E+01 0.775E+01 0.208E+00   -.437E+00 -.137E+01 -.297E+00   -.410E-04 -.398E-03 -.181E-04
   0.107E+01 0.635E+01 -.157E+00   -.154E+01 -.775E+01 -.208E+00   0.437E+00 0.137E+01 0.297E+00   0.410E-04 0.398E-03 0.181E-04
   -.107E+01 -.635E+01 0.157E+00   0.154E+01 0.775E+01 0.208E+00   -.437E+00 -.137E+01 -.297E+00   -.410E-04 -.398E-03 -.181E-04
 -----------------------------------------------------------------------------------------------
   0.204E-11 0.230E-12 0.205E-11   -.377E-14 0.533E-14 -.555E-16   -.222E-15 -.666E-15 -.333E-15   -.874E-14 -.761E-14 -.577E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80776     -2.03925     -1.45839        -0.033567     -0.029086     -0.069021
      2.18309     -2.48892     -1.63955         0.033567      0.029086      0.069021
      2.08902     -0.64673      0.46232        -0.033567     -0.029086     -0.069021
      3.46434     -1.09640      0.28116         0.033567      0.029086      0.069021
      1.64146      0.24577     -1.06944        -0.033567     -0.029086     -0.069021
      3.01679     -0.20390     -1.25060         0.033567      0.029086      0.069021
      3.27308     -1.64399     -1.31177        -0.033567     -0.029086     -0.069021
      4.64840     -2.09366     -1.49293         0.033567      0.029086      0.069021
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.19182231 eV

  energy  without entropy=      -50.18504523  energy(sigma->0) =      -50.18843377
 
 d Force = 0.5410279E-02[-0.370E-03, 0.112E-01]  d Energy = 0.5370010E-02 0.403E-04
 d Force =-0.2563173E+00[-0.275E+00,-0.237E+00]  d Ewald  =-0.2562391E+00-0.782E-04


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


    POTLOK:  cpu time    0.0296: real time    0.0296


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




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


    WAVPRE:  cpu time    0.0068: real time    0.0068
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0281: real time    0.0281
     LOOP+:  cpu time    7.5550: real time    7.5886


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


    POTLOK:  cpu time    0.0273: real time    0.0274
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.5687: real time    0.5693
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6559: real time    0.6564

 eigenvalue-minimisations  :  1438
 total energy-change (2. order) :-0.3259849E-03  (-0.6810094E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7859772 magnetization 

 Broyden mixing:
  rms(total) = 0.16603E-02    rms(broyden)= 0.16592E-02
  rms(prec ) = 0.32258E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.98321918
  -Hartree energ DENC   =       -70.34825673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50830188
  PAW double counting   =      3695.79027984    -3701.43546572
  entropy T*S    EENTRO =        -0.00665157
  eigenvalues    EBANDS =       123.54678344
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19214874 eV

  energy without entropy =      -50.18549717  energy(sigma->0) =      -50.18882296


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0282: real time    0.0282
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.7136: real time    0.7136
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8017: real time    0.8018

 eigenvalue-minimisations  :  1918
 total energy-change (2. order) :-0.2998066E-05  (-0.7970503E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7859752 magnetization 

 Broyden mixing:
  rms(total) = 0.92746E-03    rms(broyden)= 0.92738E-03
  rms(prec ) = 0.17807E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0249
  2.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.98321918
  -Hartree energ DENC   =       -70.34915352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50847540
  PAW double counting   =      3695.95355136    -3701.59888419
  entropy T*S    EENTRO =        -0.00665733
  eigenvalues    EBANDS =       123.54765641
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19215174 eV

  energy without entropy =      -50.18549441  energy(sigma->0) =      -50.18882307


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.6567: real time    0.6567
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7453: real time    0.7453

 eigenvalue-minimisations  :  1682
 total energy-change (2. order) : 0.1670118E-05  (-0.4361728E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7859659 magnetization 

 Broyden mixing:
  rms(total) = 0.96428E-04    rms(broyden)= 0.96391E-04
  rms(prec ) = 0.16881E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5706
  1.0389  2.1023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.98321918
  -Hartree energ DENC   =       -70.35119047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50875502
  PAW double counting   =      3696.11174883    -3701.75725282
  entropy T*S    EENTRO =        -0.00666344
  eigenvalues    EBANDS =       123.54959268
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19215007 eV

  energy without entropy =      -50.18548663  energy(sigma->0) =      -50.18881835


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0283: real time    0.0282
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.5314: real time    0.5316
       DOS:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.5657: real time    0.5659

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.4966387E-07  (-0.3877172E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7859659 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.98321918
  -Hartree energ DENC   =       -70.35130111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50875990
  PAW double counting   =      3696.13027037    -3701.77576934
  entropy T*S    EENTRO =        -0.00666295
  eigenvalues    EBANDS =       123.54969289
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19215012 eV

  energy without entropy =      -50.18548717  energy(sigma->0) =      -50.18881865


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0012       2 -42.0012       3 -42.0012       4 -42.0012       5 -42.0012
       6 -42.0012       7 -42.0012       8 -42.0012
 
 
 
 E-fermi :  17.1932     XC(G=0): -14.8108     alpha+bet :-22.8049

 Fermi energy:        17.1932111028

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0376      2.00000
      2      -5.7309      2.00000
      3      -1.7585      2.00000
      4      -1.6447      2.00000
      5       1.5207      2.00000
      6       2.1023      2.00000
      7       2.9154      2.00000
      8       3.3324      2.00000
      9       4.1974      2.00000
     10       6.8699      2.00000
     11       7.2090      2.00000
     12       7.3456      2.00000
     13       8.4451      2.00000
     14       8.6399      2.00000
     15      12.5942      2.00000
     16      17.5523      0.00000
     17      18.1268      0.00000
     18      18.6127      0.00000
     19      19.0950      0.00000
     20      19.4903      0.00000
     21      20.5076      0.00000
     22      20.6594      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1533      2.00000
      2      -4.3843      2.00000
      3      -3.9418      2.00000
      4      -1.4530      2.00000
      5       0.3954      2.00000
      6       1.3910      2.00000
      7       2.2506      2.00000
      8       2.4814      2.00000
      9       4.5559      2.00000
     10       4.6117      2.00000
     11       5.4746      2.00000
     12       6.0317      2.00000
     13       6.2488      2.00000
     14      11.4475      2.00000
     15      14.3220      2.00000
     16      14.7778      2.00000
     17      18.9307      0.00000
     18      19.5227      0.00000
     19      21.4364      0.00000
     20      23.1823      0.00000
     21      23.3233      0.00000
     22      23.9131      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3866      2.00000
      2      -5.2267      2.00000
      3      -3.8704      2.00000
      4      -2.7516      2.00000
      5       0.0253      2.00000
      6       0.0296      2.00000
      7       2.4883      2.00000
      8       3.8910      2.00000
      9       4.5213      2.00000
     10       4.5965      2.00000
     11       6.0141      2.00000
     12       8.4827      2.00000
     13       8.9902      2.00000
     14       9.4842      2.00000
     15      13.6258      2.00000
     16      15.9218      2.00000
     17      16.5377      2.00000
     18      17.7706      0.00000
     19      21.0951      0.00000
     20      22.4259      0.00000
     21      23.3449      0.00000
     22      23.7601      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7822      2.00000
      2      -5.2321      2.00000
      3      -3.7090      2.00000
      4      -1.6298      2.00000
      5       0.1945      2.00000
      6       2.2440      2.00000
      7       4.0426      2.00000
      8       4.3130      2.00000
      9       4.8025      2.00000
     10       4.8986      2.00000
     11       7.8502      2.00000
     12       8.5572      2.00000
     13       9.5663      2.00000
     14      10.4184      2.00000
     15      13.1679      2.00000
     16      15.5534      2.00000
     17      16.4731      2.00000
     18      18.4648      0.00000
     19      18.8429      0.00000
     20      19.2955      0.00000
     21      19.5174      0.00000
     22      21.4441      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8732      2.00000
      2      -6.0491      2.00000
      3      -4.9095      2.00000
      4      -0.9205      2.00000
      5      -0.4219      2.00000
      6       1.8686      2.00000
      7       2.2143      2.00000
      8       5.6210      2.00000
      9       6.1333      2.00000
     10       6.7581      2.00000
     11       6.9786      2.00000
     12       7.2740      2.00000
     13       8.4355      2.00000
     14      10.5356      2.00000
     15      14.9161      2.00000
     16      17.5525      0.00000
     17      17.7782      0.00000
     18      18.4047      0.00000
     19      19.2150      0.00000
     20      21.0044      0.00000
     21      21.2445      0.00000
     22      22.6438      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5747      2.00000
      2      -4.9413      2.00000
      3      -2.7491      2.00000
      4      -2.4831      2.00000
      5      -1.1333      2.00000
      6       1.6260      2.00000
      7       2.1690      2.00000
      8       2.7572      2.00000
      9       3.8916      2.00000
     10       3.9186      2.00000
     11       5.3825      2.00000
     12       5.5226      2.00000
     13       8.6930      2.00000
     14       9.1732      2.00000
     15      16.8795      1.99999
     16      19.9265      0.00000
     17      20.0880      0.00000
     18      20.9763      0.00000
     19      21.7570      0.00000
     20      22.0350      0.00000
     21      22.7998      0.00000
     22      22.9475      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.9089      2.00000
      2      -6.0963      2.00000
      3      -5.3109      2.00000
      4      -0.7583      2.00000
      5      -0.4808      2.00000
      6      -0.3502      2.00000
      7       1.8445      2.00000
      8       2.4789      2.00000
      9       3.2171      2.00000
     10       4.6076      2.00000
     11       7.2167      2.00000
     12       7.7193      2.00000
     13       8.0187      2.00000
     14      12.0700      2.00000
     15      15.7384      2.00000
     16      16.3618      2.00000
     17      19.4925      0.00000
     18      20.0661      0.00000
     19      20.7173      0.00000
     20      22.0751      0.00000
     21      23.8340      0.00000
     22      24.2724      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0495      2.00000
      2      -7.5116      2.00000
      3      -3.8040      2.00000
      4      -1.8173      2.00000
      5      -0.3790      2.00000
      6       0.1728      2.00000
      7       2.2835      2.00000
      8       4.2238      2.00000
      9       6.1136      2.00000
     10       8.1851      2.00000
     11       8.8071      2.00000
     12      10.2686      2.00000
     13      10.3721      2.00000
     14      11.7633      2.00000
     15      13.1180      2.00000
     16      14.2440      2.00000
     17      17.0423      1.96719
     18      17.3376      0.04122
     19      17.5582      0.00000
     20      20.7259      0.00000
     21      22.1994      0.00000
     22      23.0458      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1183      2.00000
      2      -7.3215      2.00000
      3      -3.4024      2.00000
      4      -2.8908      2.00000
      5      -0.2700      2.00000
      6      -0.0796      2.00000
      7       3.0615      2.00000
      8       5.4794      2.00000
      9       6.0730      2.00000
     10       6.9858      2.00000
     11       8.8020      2.00000
     12      10.2712      2.00000
     13      10.5949      2.00000
     14      10.8570      2.00000
     15      13.6390      2.00000
     16      13.9783      2.00000
     17      17.0405      1.96918
     18      17.9999      0.00000
     19      18.4510      0.00000
     20      19.8275      0.00000
     21      21.7408      0.00000
     22      22.8395      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6417      2.00000
      2      -6.1045      2.00000
      3      -5.6196      2.00000
      4      -1.6269      2.00000
      5      -0.8145      2.00000
      6       0.8504      2.00000
      7       2.5647      2.00000
      8       2.9992      2.00000
      9       3.2391      2.00000
     10       3.4330      2.00000
     11       7.3172      2.00000
     12       7.4728      2.00000
     13       8.7490      2.00000
     14      10.9402      2.00000
     15      15.5907      2.00000
     16      17.8137      0.00000
     17      19.6299      0.00000
     18      20.0219      0.00000
     19      20.7080      0.00000
     20      21.1782      0.00000
     21      21.8621      0.00000
     22      22.5764      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7639      2.00000
      2      -4.2965      2.00000
      3      -2.4314      2.00000
      4      -2.2831      2.00000
      5      -1.0563      2.00000
      6       0.4588      2.00000
      7       0.6771      2.00000
      8       2.4951      2.00000
      9       3.4135      2.00000
     10       5.5852      2.00000
     11       5.6108      2.00000
     12       5.7806      2.00000
     13       9.0509      2.00000
     14       9.6773      2.00000
     15      18.2056      0.00000
     16      18.9929      0.00000
     17      20.3246      0.00000
     18      20.6112      0.00000
     19      20.9391      0.00000
     20      22.1062      0.00000
     21      22.4977      0.00000
     22      23.1415      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9998      2.00000
      2      -5.9233      2.00000
      3      -4.0866      2.00000
      4      -1.6845      2.00000
      5      -1.0903      2.00000
      6       1.8388      2.00000
      7       2.8044      2.00000
      8       4.7087      2.00000
      9       5.6560      2.00000
     10       6.6472      2.00000
     11       7.0332      2.00000
     12       8.2053      2.00000
     13       8.9616      2.00000
     14      11.3139      2.00000
     15      16.4955      2.00000
     16      16.5668      2.00000
     17      17.6802      0.00000
     18      17.9029      0.00000
     19      20.0458      0.00000
     20      20.1450      0.00000
     21      20.8638      0.00000
     22      21.9248      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7870      2.00000
      2      -5.2224      2.00000
      3      -3.4612      2.00000
      4      -1.6360      2.00000
      5      -0.3499      2.00000
      6       1.6254      2.00000
      7       3.8497      2.00000
      8       4.7494      2.00000
      9       5.0490      2.00000
     10       6.1677      2.00000
     11       7.5521      2.00000
     12       8.4569      2.00000
     13       9.8161      2.00000
     14      10.0758      2.00000
     15      13.4332      2.00000
     16      15.5187      2.00000
     17      16.5448      2.00000
     18      18.2842      0.00000
     19      18.2991      0.00000
     20      18.7006      0.00000
     21      19.4786      0.00000
     22      21.6117      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3330      2.00000
      2      -5.4243      2.00000
      3      -3.4921      2.00000
      4      -3.1716      2.00000
      5       0.4274      2.00000
      6       0.8078      2.00000
      7       1.1321      2.00000
      8       3.4998      2.00000
      9       3.6591      2.00000
     10       5.9995      2.00000
     11       7.4550      2.00000
     12       8.5817      2.00000
     13       8.6441      2.00000
     14       8.6843      2.00000
     15      13.6888      2.00000
     16      15.9648      2.00000
     17      16.3313      2.00000
     18      17.9226      0.00000
     19      21.1698      0.00000
     20      21.3106      0.00000
     21      22.8008      0.00000
     22      22.9039      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2730      2.00000
      2      -3.8178      2.00000
      3      -3.5458      2.00000
      4      -1.8174      2.00000
      5      -0.2060      2.00000
      6       1.0039      2.00000
      7       1.9806      2.00000
      8       2.6164      2.00000
      9       2.9446      2.00000
     10       5.5171      2.00000
     11       6.2385      2.00000
     12       6.3480      2.00000
     13       7.8365      2.00000
     14       9.6061      2.00000
     15      14.7110      2.00000
     16      15.3362      2.00000
     17      19.7978      0.00000
     18      21.1075      0.00000
     19      21.5479      0.00000
     20      21.5735      0.00000
     21      21.9021      0.00000
     22      23.7641      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0986      2.00000
      2      -5.3142      2.00000
      3      -2.2410      2.00000
      4      -1.4808      2.00000
      5       1.2247      2.00000
      6       2.3541      2.00000
      7       2.6379      2.00000
      8       3.1030      2.00000
      9       4.8173      2.00000
     10       6.1033      2.00000
     11       6.3159      2.00000
     12       6.7596      2.00000
     13       9.7429      2.00000
     14      10.1592      2.00000
     15      13.6123      2.00000
     16      16.2317      2.00000
     17      17.4191      0.00140
     18      17.8094      0.00000
     19      19.5035      0.00000
     20      19.5876      0.00000
     21      21.0828      0.00000
     22      21.4925      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0336      2.00000
      2      -8.4099      2.00000
      3      -0.9630      2.00000
      4       1.1344      2.00000
      5       1.7940      2.00000
      6       2.1866      2.00000
      7       2.3548      2.00000
      8       4.0415      2.00000
      9       4.2020      2.00000
     10       5.4115      2.00000
     11       5.8080      2.00000
     12       6.3364      2.00000
     13       8.1877      2.00000
     14       8.7366      2.00000
     15      13.6957      2.00000
     16      18.8500      0.00000
     17      18.9889      0.00000
     18      19.0187      0.00000
     19      20.0713      0.00000
     20      20.2163      0.00000
     21      20.8295      0.00000
     22      20.8453      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1078      2.00000
      2      -6.7898      2.00000
      3      -3.2210      2.00000
      4      -1.0901      2.00000
      5      -0.6279      2.00000
      6       2.2821      2.00000
      7       2.6576      2.00000
      8       2.9594      2.00000
      9       3.2050      2.00000
     10       4.8258      2.00000
     11       4.9319      2.00000
     12       6.2957      2.00000
     13       8.0416      2.00000
     14      13.0906      2.00000
     15      14.8279      2.00000
     16      15.6748      2.00000
     17      16.8713      1.99999
     18      17.9813      0.00000
     19      21.2718      0.00000
     20      21.9942      0.00000
     21      23.6182      0.00000
     22      23.8852      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5164      2.00000
      2      -5.4615      2.00000
      3      -4.2130      2.00000
      4      -4.0074      2.00000
      5      -1.5771      2.00000
      6       0.2630      2.00000
      7       3.1385      2.00000
      8       4.1043      2.00000
      9       5.7442      2.00000
     10       6.3410      2.00000
     11       7.0669      2.00000
     12       8.4614      2.00000
     13       9.3045      2.00000
     14      10.9077      2.00000
     15      11.3132      2.00000
     16      12.7396      2.00000
     17      18.1055      0.00000
     18      18.9380      0.00000
     19      20.8453      0.00000
     20      21.8996      0.00000
     21      22.6373      0.00000
     22      22.8586      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8351      2.00000
      2      -7.9790      2.00000
      3      -3.1174      2.00000
      4      -0.7303      2.00000
      5       2.3031      2.00000
      6       2.4666      2.00000
      7       2.9212      2.00000
      8       4.7743      2.00000
      9       5.0717      2.00000
     10       5.8342      2.00000
     11       5.9043      2.00000
     12       7.7855      2.00000
     13       7.9247      2.00000
     14      11.0476      2.00000
     15      14.6504      2.00000
     16      16.1685      2.00000
     17      17.3096      0.09976
     18      17.4065      0.00256
     19      17.4296      0.00083
     20      18.6784      0.00000
     21      22.4582      0.00000
     22      23.2113      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8147      2.00000
      2      -7.4722      2.00000
      3      -5.2652      2.00000
      4      -3.0198      2.00000
      5       1.0527      2.00000
      6       4.0160      2.00000
      7       4.5747      2.00000
      8       5.3774      2.00000
      9       6.2487      2.00000
     10       6.2950      2.00000
     11       7.0820      2.00000
     12       7.1923      2.00000
     13       7.5013      2.00000
     14       9.0222      2.00000
     15      14.1144      2.00000
     16      17.2239      0.66443
     17      17.8597      0.00000
     18      18.0316      0.00000
     19      18.7785      0.00000
     20      22.2162      0.00000
     21      22.4223      0.00000
     22      23.0942      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4812      2.00000
      2      -6.5546      2.00000
      3      -2.9019      2.00000
      4      -1.6878      2.00000
      5      -0.6307      2.00000
      6      -0.3281      2.00000
      7       0.6490      2.00000
      8       1.6810      2.00000
      9       5.2160      2.00000
     10       5.2505      2.00000
     11       6.3461      2.00000
     12       6.9270      2.00000
     13      10.2158      2.00000
     14      11.0700      2.00000
     15      14.9035      2.00000
     16      17.0908      1.85228
     17      18.9991      0.00000
     18      20.3083      0.00000
     19      20.9530      0.00000
     20      22.3606      0.00000
     21      22.4111      0.00000
     22      22.4920      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3760      2.00000
      2      -5.1825      2.00000
      3      -4.5681      2.00000
      4      -3.3925      2.00000
      5      -2.6393      2.00000
      6      -2.5310      2.00000
      7       3.9670      2.00000
      8       4.5130      2.00000
      9       5.3145      2.00000
     10       5.9529      2.00000
     11       7.0304      2.00000
     12       7.1246      2.00000
     13       9.0073      2.00000
     14      12.5589      2.00000
     15      14.9287      2.00000
     16      16.6641      2.00000
     17      17.2490      0.43020
     18      18.4232      0.00000
     19      19.4066      0.00000
     20      21.4994      0.00000
     21      21.6482      0.00000
     22      21.8752      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0501      2.00000
      2      -6.7928      2.00000
      3      -6.4621      2.00000
      4      -4.2987      2.00000
      5       1.3742      2.00000
      6       2.2195      2.00000
      7       4.0494      2.00000
      8       4.7461      2.00000
      9       6.9772      2.00000
     10       7.2321      2.00000
     11       8.3005      2.00000
     12       8.3166      2.00000
     13      11.1679      2.00000
     14      12.2028      2.00000
     15      12.3543      2.00000
     16      13.2359      2.00000
     17      16.7907      2.00000
     18      17.0447      1.96435
     19      18.3975      0.00000
     20      19.4980      0.00000
     21      22.6900      0.00000
     22      22.7073      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2514      2.00000
      2      -6.2300      2.00000
      3      -6.1439      2.00000
      4      -5.2031      2.00000
      5       0.7671      2.00000
      6       3.4009      2.00000
      7       3.6736      2.00000
      8       6.1645      2.00000
      9       6.7998      2.00000
     10       6.9706      2.00000
     11       7.2512      2.00000
     12       8.8488      2.00000
     13      10.9105      2.00000
     14      11.2088      2.00000
     15      12.5098      2.00000
     16      13.7790      2.00000
     17      16.9362      1.99972
     18      17.7270      0.00000
     19      18.4183      0.00000
     20      18.8271      0.00000
     21      21.5958      0.00000
     22      22.4407      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.6123      2.00000
      2      -5.5594      2.00000
      3      -5.1988      2.00000
      4      -3.3929      2.00000
      5      -3.2939      2.00000
      6      -1.6523      2.00000
      7       3.8461      2.00000
      8       5.1291      2.00000
      9       5.5357      2.00000
     10       5.6532      2.00000
     11       6.5106      2.00000
     12       8.3799      2.00000
     13       8.6903      2.00000
     14      10.6340      2.00000
     15      15.9075      2.00000
     16      17.7139      0.00000
     17      17.9896      0.00000
     18      18.3082      0.00000
     19      18.6134      0.00000
     20      19.7053      0.00000
     21      21.2789      0.00000
     22      22.0721      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0543      2.00000
      2      -5.5883      2.00000
      3      -2.3176      2.00000
      4      -1.5641      2.00000
      5      -1.5339      2.00000
      6      -0.4515      2.00000
      7       0.4038      2.00000
      8       1.3833      2.00000
      9       3.5265      2.00000
     10       5.9987      2.00000
     11       7.3000      2.00000
     12       7.3295      2.00000
     13      10.4350      2.00000
     14      11.9279      2.00000
     15      15.0598      2.00000
     16      18.1247      0.00000
     17      18.7473      0.00000
     18      20.1183      0.00000
     19      20.5116      0.00000
     20      21.1072      0.00000
     21      21.2478      0.00000
     22      22.0764      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1920      2.00000
      2      -6.8530      2.00000
      3      -4.8990      2.00000
      4      -3.5881      2.00000
      5       1.4684      2.00000
      6       2.6801      2.00000
      7       3.6000      2.00000
      8       5.6743      2.00000
      9       6.3303      2.00000
     10       6.4825      2.00000
     11       7.0880      2.00000
     12       7.8518      2.00000
     13       8.0489      2.00000
     14       9.7178      2.00000
     15      14.8171      2.00000
     16      16.8151      2.00000
     17      17.5760      0.00000
     18      18.1579      0.00000
     19      19.4973      0.00000
     20      21.3454      0.00000
     21      21.3477      0.00000
     22      23.9508      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8479      2.00000
      2      -7.9645      2.00000
      3      -2.3970      2.00000
      4      -1.7958      2.00000
      5       1.6635      2.00000
      6       2.3897      2.00000
      7       3.8067      2.00000
      8       4.6590      2.00000
      9       5.5298      2.00000
     10       5.5678      2.00000
     11       6.5530      2.00000
     12       7.5796      2.00000
     13       8.1285      2.00000
     14      10.7313      2.00000
     15      15.2917      2.00000
     16      16.1793      2.00000
     17      17.1945      0.98522
     18      17.3556      0.02167
     19      17.5122      0.00001
     20      19.0652      0.00000
     21      20.0124      0.00000
     22      21.2485      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3512      2.00000
      2      -5.7517      2.00000
      3      -4.8397      2.00000
      4      -2.9826      2.00000
      5      -1.0183      2.00000
      6      -0.8951      2.00000
      7       2.5551      2.00000
      8       5.7162      2.00000
      9       5.8380      2.00000
     10       6.0193      2.00000
     11       7.5936      2.00000
     12       8.0080      2.00000
     13       9.3811      2.00000
     14       9.7700      2.00000
     15      11.2260      2.00000
     16      13.8771      2.00000
     17      19.1897      0.00000
     18      19.3927      0.00000
     19      19.4230      0.00000
     20      20.6778      0.00000
     21      20.7326      0.00000
     22      21.9321      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4706      2.00000
      2      -6.1730      2.00000
      3      -2.8341      2.00000
      4      -1.7792      2.00000
      5       0.0746      2.00000
      6       0.8236      2.00000
      7       1.8771      2.00000
      8       3.4145      2.00000
      9       3.8419      2.00000
     10       4.2997      2.00000
     11       4.6127      2.00000
     12       7.9714      2.00000
     13       9.6389      2.00000
     14       9.9351      2.00000
     15      15.4194      2.00000
     16      17.5978      0.00000
     17      18.2839      0.00000
     18      18.3891      0.00000
     19      20.4512      0.00000
     20      20.7768      0.00000
     21      21.5123      0.00000
     22      23.4231      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2166      2.00000
      2      -8.1054      2.00000
      3      -0.5013      2.00000
      4       0.5183      2.00000
      5       1.5594      2.00000
      6       1.6897      2.00000
      7       2.8952      2.00000
      8       4.0865      2.00000
      9       4.3185      2.00000
     10       4.8414      2.00000
     11       4.8800      2.00000
     12       7.4908      2.00000
     13       7.5430      2.00000
     14      10.2883      2.00000
     15      15.7228      2.00000
     16      16.3368      2.00000
     17      18.0744      0.00000
     18      18.1699      0.00000
     19      20.1823      0.00000
     20      20.1952      0.00000
     21      21.5212      0.00000
     22      22.5026      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
  9.239  12.264   0.001   0.000   0.001  -0.004  -0.001  -0.001
 12.264  16.278   0.002   0.001   0.001  -0.006  -0.001  -0.002
  0.001   0.002  -3.480  -0.000  -0.000   6.807   0.000  -0.000
  0.000   0.001  -0.000  -3.472  -0.002   0.000   6.794   0.004
  0.001   0.001  -0.000  -0.002  -3.478  -0.000   0.004   6.803
 -0.004  -0.006   6.807   0.000  -0.000 -15.398  -0.000   0.001
 -0.001  -0.001   0.000   6.794   0.004  -0.000 -15.376  -0.008
 -0.001  -0.002  -0.000   0.004   6.803   0.001  -0.008 -15.391
 total augmentation occupancy for first ion, spin component:           1
  8.823  -4.227  -0.019  -0.097  -0.054   0.009  -0.006  -0.005
 -4.227   2.222  -0.006   0.053   0.025  -0.009  -0.000   0.002
 -0.019  -0.006   1.710   0.068   0.028   0.162   0.013   0.003
 -0.097   0.053   0.068   1.501  -0.003   0.013   0.103   0.008
 -0.054   0.025   0.028  -0.003   1.785   0.003   0.008   0.168
  0.009  -0.009   0.162   0.013   0.003   0.018   0.001   0.000
 -0.006  -0.000   0.013   0.103   0.008   0.001   0.013   0.001
 -0.005   0.002   0.003   0.008   0.168   0.000   0.001   0.018


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


    CHARGE:  cpu time    0.0937: real time    0.0938
    FORLOC:  cpu time    0.0040: real time    0.0040
    FORNL :  cpu time    0.1717: real time    0.1719
    STRESS:  cpu time    0.3871: real time    0.3872
    FORCOR:  cpu time    0.0276: real time    0.0276
    FORHAR:  cpu time    0.0140: real time    0.0140
    MIXING:  cpu time    0.0010: real time    0.0010
    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   149.53378   149.53378   149.53378
  Ewald    -499.05670  -467.05603  -576.87289    -9.88564     0.57473    51.88178
  Hartree    15.50698    27.96390    26.88059    -5.24837    -7.01768    10.13857
  E(xc)    -126.77324  -126.66822  -126.76605    -0.00733    -0.09774     0.27758
  Local     -18.47408   -56.86763    32.92734    14.35875     6.97517   -53.32670
  n-local   -24.93436   -24.49534   -36.28907     0.47109     2.30344     0.97059
  augment    -3.23668    -3.26939    -3.05490    -0.00472    -0.01919    -0.06338
  Kinetic   521.11392   520.80504   618.19895    -2.39031   -20.12232   -14.06974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.67961    19.94611    84.55775    -2.70653   -17.40359    -4.19130
  in kB     623.38080   908.94566  3853.30286  -123.33683  -793.08276  -190.99796
  external pressure =     1795.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+01 0.631E+01 -.158E+00   -.146E+01 -.771E+01 -.209E+00   0.438E+00 0.137E+01 0.304E+00   -.112E-03 -.162E-03 -.582E-04
   -.100E+01 -.631E+01 0.158E+00   0.146E+01 0.771E+01 0.209E+00   -.438E+00 -.137E+01 -.304E+00   0.112E-03 0.162E-03 0.582E-04
   0.100E+01 0.631E+01 -.158E+00   -.146E+01 -.771E+01 -.209E+00   0.438E+00 0.137E+01 0.304E+00   -.112E-03 -.162E-03 -.582E-04
   -.100E+01 -.631E+01 0.158E+00   0.146E+01 0.771E+01 0.209E+00   -.438E+00 -.137E+01 -.304E+00   0.112E-03 0.162E-03 0.582E-04
   0.100E+01 0.631E+01 -.158E+00   -.146E+01 -.771E+01 -.209E+00   0.438E+00 0.137E+01 0.304E+00   -.112E-03 -.162E-03 -.582E-04
   -.100E+01 -.631E+01 0.158E+00   0.146E+01 0.771E+01 0.209E+00   -.438E+00 -.137E+01 -.304E+00   0.112E-03 0.162E-03 0.582E-04
   0.100E+01 0.631E+01 -.158E+00   -.146E+01 -.771E+01 -.209E+00   0.438E+00 0.137E+01 0.304E+00   -.112E-03 -.162E-03 -.582E-04
   -.100E+01 -.631E+01 0.158E+00   0.146E+01 0.771E+01 0.209E+00   -.438E+00 -.137E+01 -.304E+00   0.112E-03 0.162E-03 0.582E-04
 -----------------------------------------------------------------------------------------------
   -.119E-11 0.120E-11 -.983E-13   -.155E-13 0.204E-13 0.888E-15   -.222E-15 0.000E+00 -.555E-16   0.764E-13 0.568E-14 0.123E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80755     -2.03914     -1.45898        -0.020616     -0.030941     -0.062887
      2.18330     -2.48902     -1.63897         0.020616      0.030941      0.062887
      2.08881     -0.64662      0.46174        -0.020616     -0.030941     -0.062887
      3.46455     -1.09650      0.28174         0.020616      0.030941      0.062887
      1.64125      0.24587     -1.07002        -0.020616     -0.030941     -0.062887
      3.01700     -0.20401     -1.25002         0.020616      0.030941      0.062887
      3.27287     -1.64389     -1.31235        -0.020616     -0.030941     -0.062887
      4.64861     -2.09377     -1.49235         0.020616      0.030941      0.062887
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.19215012 eV

  energy  without entropy=      -50.18548717  energy(sigma->0) =      -50.18881865
 
 d Force = 0.3271233E-03[ 0.301E-03, 0.353E-03]  d Energy = 0.3278123E-03-0.689E-06
 d Force =-0.2955117E-02[-0.300E-02,-0.291E-02]  d Ewald  =-0.2955216E-02 0.990E-07


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


    POTLOK:  cpu time    0.0325: real time    0.0326


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000328  1 .order   -0.000327   -0.000353   -0.000301
  (g-gl).g = 0.902E-02      g.g   = 0.260E-02  gl.gl    = 0.108E+00
 g(Force)  = 0.260E-02   g(Stress)= 0.000E+00 ortho     =-0.214E-02
 gamma     =   0.08323
 trial     =   0.14577
 opt step  =   0.58309  (harmonic =   0.99331) maximal distance =0.00232480
 next E    =   -50.193025   (d E  =  -0.00120)


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


    WAVPRE:  cpu time    0.0071: real time    0.0071
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0268: real time    0.0269
     LOOP+:  cpu time    3.5448: real time    3.5461


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


    POTLOK:  cpu time    0.0275: real time    0.0275
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.5969: real time    0.5971
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0523: real time    0.0523
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.6819: real time    0.6821

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) :-0.6600366E-03  (-0.6122487E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7861411 magnetization 

 Broyden mixing:
  rms(total) = 0.49538E-02    rms(broyden)= 0.49505E-02
  rms(prec ) = 0.95645E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.97379515
  -Hartree energ DENC   =       -70.33666248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50864537
  PAW double counting   =      3696.16764121    -3701.81314171
  entropy T*S    EENTRO =        -0.00659116
  eigenvalues    EBANDS =       123.52501451
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19281011 eV

  energy without entropy =      -50.18621895  energy(sigma->0) =      -50.18951453


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0297: real time    0.0297
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.8258: real time    0.8263
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0796: real time    0.0796
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.9403: real time    0.9408

 eigenvalue-minimisations  :  1918
 total energy-change (2. order) :-0.2795370E-04  (-0.7171235E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7861382 magnetization 

 Broyden mixing:
  rms(total) = 0.27739E-02    rms(broyden)= 0.27736E-02
  rms(prec ) = 0.53027E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0257
  2.0257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.97379515
  -Hartree energ DENC   =       -70.34019731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50922973
  PAW double counting   =      3696.68869008    -3702.33462814
  entropy T*S    EENTRO =        -0.00660784
  eigenvalues    EBANDS =       123.52839126
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19283806 eV

  energy without entropy =      -50.18623022  energy(sigma->0) =      -50.18953414


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0416
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.7851: real time    0.7864
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0736: real time    0.0737
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.9050: real time    0.9065

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1545975E-04  (-0.3815338E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7861093 magnetization 

 Broyden mixing:
  rms(total) = 0.29382E-03    rms(broyden)= 0.29372E-03
  rms(prec ) = 0.51241E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5708
  1.0332  2.1084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.97379515
  -Hartree energ DENC   =       -70.34754993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51016935
  PAW double counting   =      3697.17180573    -3702.81827109
  entropy T*S    EENTRO =        -0.00662603
  eigenvalues    EBANDS =       123.53536520
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19282260 eV

  energy without entropy =      -50.18619657  energy(sigma->0) =      -50.18950959


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0278: real time    0.0279
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.7728: real time    0.7737
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.8047: real time    0.8056

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.3258140E-06  (-0.3450620E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7861093 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.97379515
  -Hartree energ DENC   =       -70.34784855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51018166
  PAW double counting   =      3697.22938099    -3702.87582605
  entropy T*S    EENTRO =        -0.00662487
  eigenvalues    EBANDS =       123.53562973
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19282293 eV

  energy without entropy =      -50.18619806  energy(sigma->0) =      -50.18951049


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0008       2 -42.0008       3 -42.0008       4 -42.0008       5 -42.0008
       6 -42.0008       7 -42.0008       8 -42.0008
 
 
 
 E-fermi :  17.1967     XC(G=0): -14.8108     alpha+bet :-22.8049

 Fermi energy:        17.1967495205

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0367      2.00000
      2      -5.7299      2.00000
      3      -1.7577      2.00000
      4      -1.6425      2.00000
      5       1.5239      2.00000
      6       2.1063      2.00000
      7       2.9127      2.00000
      8       3.3291      2.00000
      9       4.2057      2.00000
     10       6.8682      2.00000
     11       7.1979      2.00000
     12       7.3292      2.00000
     13       8.4552      2.00000
     14       8.6487      2.00000
     15      12.5721      2.00000
     16      17.5590      0.00000
     17      18.1194      0.00000
     18      18.6227      0.00000
     19      19.0594      0.00000
     20      19.5130      0.00000
     21      20.5191      0.00000
     22      20.6500      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1523      2.00000
      2      -4.3810      2.00000
      3      -3.9405      2.00000
      4      -1.4599      2.00000
      5       0.3993      2.00000
      6       1.3939      2.00000
      7       2.2525      2.00000
      8       2.4839      2.00000
      9       4.5510      2.00000
     10       4.6107      2.00000
     11       5.4663      2.00000
     12       6.0329      2.00000
     13       6.2476      2.00000
     14      11.4405      2.00000
     15      14.3298      2.00000
     16      14.7826      2.00000
     17      18.9200      0.00000
     18      19.5324      0.00000
     19      21.4260      0.00000
     20      23.1755      0.00000
     21      23.3262      0.00000
     22      23.9042      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3857      2.00000
      2      -5.2253      2.00000
      3      -3.8662      2.00000
      4      -2.7505      2.00000
      5       0.0197      2.00000
      6       0.0296      2.00000
      7       2.4876      2.00000
      8       3.8840      2.00000
      9       4.5217      2.00000
     10       4.6011      2.00000
     11       6.0054      2.00000
     12       8.4861      2.00000
     13       8.9942      2.00000
     14       9.4871      2.00000
     15      13.6210      2.00000
     16      15.8982      2.00000
     17      16.5670      2.00000
     18      17.7668      0.00000
     19      21.0878      0.00000
     20      22.4376      0.00000
     21      23.3574      0.00000
     22      23.7431      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7814      2.00000
      2      -5.2311      2.00000
      3      -3.7065      2.00000
      4      -1.6280      2.00000
      5       0.1958      2.00000
      6       2.2482      2.00000
      7       4.0441      2.00000
      8       4.3143      2.00000
      9       4.7903      2.00000
     10       4.8945      2.00000
     11       7.8335      2.00000
     12       8.5562      2.00000
     13       9.5848      2.00000
     14      10.4291      2.00000
     15      13.1495      2.00000
     16      15.5642      2.00000
     17      16.4663      2.00000
     18      18.4812      0.00000
     19      18.8074      0.00000
     20      19.2847      0.00000
     21      19.5215      0.00000
     22      21.4548      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8722      2.00000
      2      -6.0475      2.00000
      3      -4.9071      2.00000
      4      -0.9234      2.00000
      5      -0.4232      2.00000
      6       1.8684      2.00000
      7       2.2225      2.00000
      8       5.6161      2.00000
      9       6.1226      2.00000
     10       6.7622      2.00000
     11       6.9818      2.00000
     12       7.2795      2.00000
     13       8.4177      2.00000
     14      10.5547      2.00000
     15      14.8938      2.00000
     16      17.5658      0.00000
     17      17.7927      0.00000
     18      18.3835      0.00000
     19      19.2068      0.00000
     20      20.9952      0.00000
     21      21.2413      0.00000
     22      22.6571      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5736      2.00000
      2      -4.9351      2.00000
      3      -2.7597      2.00000
      4      -2.4812      2.00000
      5      -1.1318      2.00000
      6       1.6298      2.00000
      7       2.1661      2.00000
      8       2.7549      2.00000
      9       3.8911      2.00000
     10       3.9210      2.00000
     11       5.3918      2.00000
     12       5.5281      2.00000
     13       8.6809      2.00000
     14       9.1596      2.00000
     15      16.8792      1.99999
     16      19.9260      0.00000
     17      20.0954      0.00000
     18      20.9780      0.00000
     19      21.7393      0.00000
     20      22.0442      0.00000
     21      22.7958      0.00000
     22      22.9473      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.9068      2.00000
      2      -6.0952      2.00000
      3      -5.3091      2.00000
      4      -0.7562      2.00000
      5      -0.4813      2.00000
      6      -0.3580      2.00000
      7       1.8426      2.00000
      8       2.4813      2.00000
      9       3.2190      2.00000
     10       4.6126      2.00000
     11       7.2144      2.00000
     12       7.7137      2.00000
     13       8.0155      2.00000
     14      12.0667      2.00000
     15      15.7417      2.00000
     16      16.3677      2.00000
     17      19.5101      0.00000
     18      20.0589      0.00000
     19      20.6927      0.00000
     20      22.0745      0.00000
     21      23.8101      0.00000
     22      24.2773      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0486      2.00000
      2      -7.5100      2.00000
      3      -3.8021      2.00000
      4      -1.8182      2.00000
      5      -0.3714      2.00000
      6       0.1735      2.00000
      7       2.2774      2.00000
      8       4.2130      2.00000
      9       6.1086      2.00000
     10       8.1903      2.00000
     11       8.7878      2.00000
     12      10.2781      2.00000
     13      10.3800      2.00000
     14      11.7762      2.00000
     15      13.1296      2.00000
     16      14.2683      2.00000
     17      17.0157      1.98954
     18      17.3096      0.11066
     19      17.5501      0.00000
     20      20.7017      0.00000
     21      22.2195      0.00000
     22      23.0390      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1171      2.00000
      2      -7.3202      2.00000
      3      -3.4029      2.00000
      4      -2.8851      2.00000
      5      -0.2657      2.00000
      6      -0.0886      2.00000
      7       3.0645      2.00000
      8       5.4732      2.00000
      9       6.0673      2.00000
     10       6.9867      2.00000
     11       8.7832      2.00000
     12      10.2779      2.00000
     13      10.6052      2.00000
     14      10.8656      2.00000
     15      13.6511      2.00000
     16      13.9933      2.00000
     17      17.0284      1.98269
     18      17.9795      0.00000
     19      18.4463      0.00000
     20      19.8048      0.00000
     21      21.7272      0.00000
     22      22.8398      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6401      2.00000
      2      -6.1031      2.00000
      3      -5.6166      2.00000
      4      -1.6341      2.00000
      5      -0.8146      2.00000
      6       0.8493      2.00000
      7       2.5658      2.00000
      8       2.9967      2.00000
      9       3.2440      2.00000
     10       3.4367      2.00000
     11       7.3108      2.00000
     12       7.4741      2.00000
     13       8.7570      2.00000
     14      10.9211      2.00000
     15      15.5967      2.00000
     16      17.8336      0.00000
     17      19.6215      0.00000
     18      20.0280      0.00000
     19      20.6797      0.00000
     20      21.1712      0.00000
     21      21.8544      0.00000
     22      22.5705      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7627      2.00000
      2      -4.2942      2.00000
      3      -2.4300      2.00000
      4      -2.2819      2.00000
      5      -1.0544      2.00000
      6       0.4542      2.00000
      7       0.6699      2.00000
      8       2.4986      2.00000
      9       3.4164      2.00000
     10       5.5876      2.00000
     11       5.6048      2.00000
     12       5.7855      2.00000
     13       9.0517      2.00000
     14       9.6657      2.00000
     15      18.2160      0.00000
     16      18.9840      0.00000
     17      20.3372      0.00000
     18      20.6062      0.00000
     19      20.9357      0.00000
     20      22.0768      0.00000
     21      22.4900      0.00000
     22      23.1595      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9987      2.00000
      2      -5.9221      2.00000
      3      -4.0869      2.00000
      4      -1.6787      2.00000
      5      -1.0862      2.00000
      6       1.8326      2.00000
      7       2.8035      2.00000
      8       4.6978      2.00000
      9       5.6466      2.00000
     10       6.6526      2.00000
     11       7.0453      2.00000
     12       8.1867      2.00000
     13       8.9695      2.00000
     14      11.3404      2.00000
     15      16.4605      2.00000
     16      16.5464      2.00000
     17      17.6992      0.00000
     18      17.9103      0.00000
     19      20.0253      0.00000
     20      20.1503      0.00000
     21      20.8752      0.00000
     22      21.9209      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7860      2.00000
      2      -5.2222      2.00000
      3      -3.4594      2.00000
      4      -1.6336      2.00000
      5      -0.3413      2.00000
      6       1.6155      2.00000
      7       3.8519      2.00000
      8       4.7456      2.00000
      9       5.0494      2.00000
     10       6.1626      2.00000
     11       7.5561      2.00000
     12       8.4382      2.00000
     13       9.8308      2.00000
     14      10.0877      2.00000
     15      13.4097      2.00000
     16      15.5280      2.00000
     17      16.5392      2.00000
     18      18.2964      0.00000
     19      18.2987      0.00000
     20      18.7034      0.00000
     21      19.4513      0.00000
     22      21.6013      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3319      2.00000
      2      -5.4228      2.00000
      3      -3.4895      2.00000
      4      -3.1706      2.00000
      5       0.4274      2.00000
      6       0.8079      2.00000
      7       1.1270      2.00000
      8       3.4948      2.00000
      9       3.6574      2.00000
     10       6.0024      2.00000
     11       7.4504      2.00000
     12       8.5841      2.00000
     13       8.6482      2.00000
     14       8.6861      2.00000
     15      13.6815      2.00000
     16      15.9601      2.00000
     17      16.3354      2.00000
     18      17.9320      0.00000
     19      21.1634      0.00000
     20      21.3085      0.00000
     21      22.7831      0.00000
     22      22.8927      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2721      2.00000
      2      -3.8164      2.00000
      3      -3.5451      2.00000
      4      -1.8119      2.00000
      5      -0.1988      2.00000
      6       0.9962      2.00000
      7       1.9712      2.00000
      8       2.6144      2.00000
      9       2.9370      2.00000
     10       5.5224      2.00000
     11       6.2444      2.00000
     12       6.3541      2.00000
     13       7.8414      2.00000
     14       9.5828      2.00000
     15      14.7173      2.00000
     16      15.3475      2.00000
     17      19.7869      0.00000
     18      21.1033      0.00000
     19      21.5312      0.00000
     20      21.5896      0.00000
     21      21.9046      0.00000
     22      23.7505      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0977      2.00000
      2      -5.3138      2.00000
      3      -2.2378      2.00000
      4      -1.4795      2.00000
      5       1.2291      2.00000
      6       2.3600      2.00000
      7       2.6418      2.00000
      8       3.0982      2.00000
      9       4.8177      2.00000
     10       6.0904      2.00000
     11       6.3006      2.00000
     12       6.7525      2.00000
     13       9.7520      2.00000
     14      10.1809      2.00000
     15      13.5930      2.00000
     16      16.2393      2.00000
     17      17.3783      0.01023
     18      17.8008      0.00000
     19      19.5289      0.00000
     20      19.6017      0.00000
     21      21.0718      0.00000
     22      21.5007      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0326      2.00000
      2      -8.4089      2.00000
      3      -0.9595      2.00000
      4       1.1351      2.00000
      5       1.7892      2.00000
      6       2.1957      2.00000
      7       2.3565      2.00000
      8       4.0290      2.00000
      9       4.2047      2.00000
     10       5.4216      2.00000
     11       5.8114      2.00000
     12       6.3211      2.00000
     13       8.1790      2.00000
     14       8.7533      2.00000
     15      13.6638      2.00000
     16      18.8184      0.00000
     17      18.9666      0.00000
     18      19.0117      0.00000
     19      20.0932      0.00000
     20      20.2337      0.00000
     21      20.8376      0.00000
     22      20.8713      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1067      2.00000
      2      -6.7884      2.00000
      3      -3.2195      2.00000
      4      -1.0881      2.00000
      5      -0.6339      2.00000
      6       2.2863      2.00000
      7       2.6637      2.00000
      8       2.9552      2.00000
      9       3.2087      2.00000
     10       4.8241      2.00000
     11       4.9357      2.00000
     12       6.2861      2.00000
     13       8.0263      2.00000
     14      13.1087      2.00000
     15      14.8084      2.00000
     16      15.6779      2.00000
     17      16.8805      1.99999
     18      17.9728      0.00000
     19      21.2627      0.00000
     20      21.9931      0.00000
     21      23.6121      0.00000
     22      23.8760      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5157      2.00000
      2      -5.4598      2.00000
      3      -4.2116      2.00000
      4      -4.0012      2.00000
      5      -1.5877      2.00000
      6       0.2663      2.00000
      7       3.1469      2.00000
      8       4.0970      2.00000
      9       5.7313      2.00000
     10       6.3373      2.00000
     11       7.0680      2.00000
     12       8.4631      2.00000
     13       9.3087      2.00000
     14      10.9146      2.00000
     15      11.3093      2.00000
     16      12.7431      2.00000
     17      18.0976      0.00000
     18      18.9357      0.00000
     19      20.8302      0.00000
     20      21.8877      0.00000
     21      22.6469      0.00000
     22      22.8545      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8344      2.00000
      2      -7.9777      2.00000
      3      -3.1137      2.00000
      4      -0.7302      2.00000
      5       2.3085      2.00000
      6       2.4681      2.00000
      7       2.9111      2.00000
      8       4.7744      2.00000
      9       5.0831      2.00000
     10       5.8236      2.00000
     11       5.8997      2.00000
     12       7.7924      2.00000
     13       7.9080      2.00000
     14      11.0711      2.00000
     15      14.6350      2.00000
     16      16.1773      2.00000
     17      17.3036      0.13074
     18      17.3690      0.01487
     19      17.4383      0.00064
     20      18.6658      0.00000
     21      22.4708      0.00000
     22      23.2226      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8138      2.00000
      2      -7.4706      2.00000
      3      -5.2630      2.00000
      4      -3.0195      2.00000
      5       1.0453      2.00000
      6       4.0216      2.00000
      7       4.5795      2.00000
      8       5.3753      2.00000
      9       6.2647      2.00000
     10       6.2843      2.00000
     11       7.0787      2.00000
     12       7.1860      2.00000
     13       7.4886      2.00000
     14       9.0412      2.00000
     15      14.0907      2.00000
     16      17.2399      0.54177
     17      17.8532      0.00000
     18      18.0421      0.00000
     19      18.7610      0.00000
     20      22.2197      0.00000
     21      22.4179      0.00000
     22      23.1032      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4801      2.00000
      2      -6.5514      2.00000
      3      -2.9093      2.00000
      4      -1.6851      2.00000
      5      -0.6281      2.00000
      6      -0.3253      2.00000
      7       0.6468      2.00000
      8       1.6830      2.00000
      9       5.2080      2.00000
     10       5.2539      2.00000
     11       6.3449      2.00000
     12       6.9367      2.00000
     13      10.1962      2.00000
     14      11.0686      2.00000
     15      14.8967      2.00000
     16      17.0915      1.86352
     17      19.0190      0.00000
     18      20.3088      0.00000
     19      20.9243      0.00000
     20      22.4153      0.00000
     21      22.4181      0.00000
     22      22.5010      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3725      2.00000
      2      -5.1817      2.00000
      3      -4.5675      2.00000
      4      -3.3902      2.00000
      5      -2.6359      2.00000
      6      -2.5388      2.00000
      7       3.9689      2.00000
      8       4.5066      2.00000
      9       5.3121      2.00000
     10       5.9582      2.00000
     11       7.0259      2.00000
     12       7.1279      2.00000
     13       8.9986      2.00000
     14      12.5662      2.00000
     15      14.9203      2.00000
     16      16.6679      2.00000
     17      17.2610      0.36362
     18      18.4115      0.00000
     19      19.4076      0.00000
     20      21.4765      0.00000
     21      21.6560      0.00000
     22      21.8889      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0493      2.00000
      2      -6.7907      2.00000
      3      -6.4602      2.00000
      4      -4.2981      2.00000
      5       1.3805      2.00000
      6       2.2108      2.00000
      7       4.0467      2.00000
      8       4.7396      2.00000
      9       6.9753      2.00000
     10       7.2209      2.00000
     11       8.3037      2.00000
     12       8.3234      2.00000
     13      11.1770      2.00000
     14      12.2097      2.00000
     15      12.3648      2.00000
     16      13.2511      2.00000
     17      16.7682      2.00000
     18      17.0232      1.98587
     19      18.3962      0.00000
     20      19.4869      0.00000
     21      22.6793      0.00000
     22      22.7051      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2498      2.00000
      2      -6.2290      2.00000
      3      -6.1434      2.00000
      4      -5.2000      2.00000
      5       0.7589      2.00000
      6       3.4049      2.00000
      7       3.6763      2.00000
      8       6.1680      2.00000
      9       6.7949      2.00000
     10       6.9636      2.00000
     11       7.2371      2.00000
     12       8.8577      2.00000
     13      10.9167      2.00000
     14      11.2142      2.00000
     15      12.5201      2.00000
     16      13.7916      2.00000
     17      16.9203      1.99991
     18      17.7081      0.00000
     19      18.4096      0.00000
     20      18.8332      0.00000
     21      21.5653      0.00000
     22      22.4447      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.6063      2.00000
      2      -5.5582      2.00000
      3      -5.1970      2.00000
      4      -3.3924      2.00000
      5      -3.3037      2.00000
      6      -1.6494      2.00000
      7       3.8440      2.00000
      8       5.1212      2.00000
      9       5.5384      2.00000
     10       5.6552      2.00000
     11       6.5134      2.00000
     12       8.3911      2.00000
     13       8.6880      2.00000
     14      10.6146      2.00000
     15      15.9197      2.00000
     16      17.7074      0.00000
     17      17.9787      0.00000
     18      18.3321      0.00000
     19      18.6175      0.00000
     20      19.6676      0.00000
     21      21.2846      0.00000
     22      22.0767      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0527      2.00000
      2      -5.5876      2.00000
      3      -2.3137      2.00000
      4      -1.5627      2.00000
      5      -1.5400      2.00000
      6      -0.4471      2.00000
      7       0.4046      2.00000
      8       1.3832      2.00000
      9       3.5191      2.00000
     10       5.9927      2.00000
     11       7.3075      2.00000
     12       7.3329      2.00000
     13      10.4172      2.00000
     14      11.9372      2.00000
     15      15.0464      2.00000
     16      18.1509      0.00000
     17      18.7445      0.00000
     18      20.1260      0.00000
     19      20.4761      0.00000
     20      21.1047      0.00000
     21      21.2750      0.00000
     22      22.0551      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1907      2.00000
      2      -6.8523      2.00000
      3      -4.8981      2.00000
      4      -3.5850      2.00000
      5       1.4773      2.00000
      6       2.6717      2.00000
      7       3.5885      2.00000
      8       5.6669      2.00000
      9       6.3226      2.00000
     10       6.4921      2.00000
     11       7.0701      2.00000
     12       7.8698      2.00000
     13       8.0550      2.00000
     14       9.7394      2.00000
     15      14.7846      2.00000
     16      16.8099      2.00000
     17      17.5955      0.00000
     18      18.1667      0.00000
     19      19.4693      0.00000
     20      21.3295      0.00000
     21      21.3559      0.00000
     22      23.9763      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8468      2.00000
      2      -7.9639      2.00000
      3      -2.3957      2.00000
      4      -1.7893      2.00000
      5       1.6529      2.00000
      6       2.3895      2.00000
      7       3.8076      2.00000
      8       4.6705      2.00000
      9       5.5289      2.00000
     10       5.5656      2.00000
     11       6.5490      2.00000
     12       7.5792      2.00000
     13       8.1137      2.00000
     14      10.7534      2.00000
     15      15.2639      2.00000
     16      16.1872      2.00000
     17      17.1990      0.97458
     18      17.3490      0.03135
     19      17.4935      0.00003
     20      19.0629      0.00000
     21      20.0109      0.00000
     22      21.2497      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3498      2.00000
      2      -5.7510      2.00000
      3      -4.8368      2.00000
      4      -2.9815      2.00000
      5      -1.0142      2.00000
      6      -0.9017      2.00000
      7       2.5494      2.00000
      8       5.7241      2.00000
      9       5.8412      2.00000
     10       6.0112      2.00000
     11       7.5940      2.00000
     12       7.9970      2.00000
     13       9.3841      2.00000
     14       9.7723      2.00000
     15      11.2250      2.00000
     16      13.8841      2.00000
     17      19.1864      0.00000
     18      19.3807      0.00000
     19      19.4105      0.00000
     20      20.6855      0.00000
     21      20.7266      0.00000
     22      21.9287      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4697      2.00000
      2      -6.1718      2.00000
      3      -2.8323      2.00000
      4      -1.7759      2.00000
      5       0.0804      2.00000
      6       0.8175      2.00000
      7       1.8703      2.00000
      8       3.4133      2.00000
      9       3.8321      2.00000
     10       4.3047      2.00000
     11       4.6197      2.00000
     12       7.9747      2.00000
     13       9.6159      2.00000
     14       9.9436      2.00000
     15      15.4268      2.00000
     16      17.5987      0.00000
     17      18.2938      0.00000
     18      18.3759      0.00000
     19      20.4392      0.00000
     20      20.7784      0.00000
     21      21.5237      0.00000
     22      23.4153      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2157      2.00000
      2      -8.1045      2.00000
      3      -0.5004      2.00000
      4       0.5243      2.00000
      5       1.5664      2.00000
      6       1.6951      2.00000
      7       2.8944      2.00000
      8       4.0769      2.00000
      9       4.3100      2.00000
     10       4.8269      2.00000
     11       4.8846      2.00000
     12       7.4818      2.00000
     13       7.5501      2.00000
     14      10.3131      2.00000
     15      15.6804      2.00000
     16      16.3120      2.00000
     17      18.0901      0.00000
     18      18.1579      0.00000
     19      20.1855      0.00000
     20      20.2078      0.00000
     21      21.5357      0.00000
     22      22.5121      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
  9.239  12.264   0.001   0.000   0.001  -0.004  -0.001  -0.001
 12.264  16.278   0.002   0.001   0.001  -0.006  -0.001  -0.002
  0.001   0.002  -3.479  -0.000  -0.000   6.807   0.000  -0.000
  0.000   0.001  -0.000  -3.472  -0.002   0.000   6.794   0.004
  0.001   0.001  -0.000  -0.002  -3.478  -0.000   0.004   6.803
 -0.004  -0.006   6.807   0.000  -0.000 -15.398  -0.000   0.001
 -0.001  -0.001   0.000   6.794   0.004  -0.000 -15.376  -0.008
 -0.001  -0.002  -0.000   0.004   6.803   0.001  -0.008 -15.391
 total augmentation occupancy for first ion, spin component:           1
  8.825  -4.227  -0.020  -0.096  -0.059   0.008  -0.006  -0.006
 -4.227   2.222  -0.005   0.052   0.027  -0.009  -0.000   0.002
 -0.020  -0.005   1.712   0.068   0.030   0.163   0.013   0.003
 -0.096   0.052   0.068   1.500  -0.003   0.013   0.103   0.008
 -0.059   0.027   0.030  -0.003   1.785   0.003   0.008   0.168
  0.008  -0.009   0.163   0.013   0.003   0.018   0.001   0.000
 -0.006  -0.000   0.013   0.103   0.008   0.001   0.013   0.001
 -0.006   0.002   0.003   0.008   0.168   0.000   0.001   0.018


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


    CHARGE:  cpu time    0.0566: real time    0.0567
    FORLOC:  cpu time    0.0025: real time    0.0025
    FORNL :  cpu time    0.1479: real time    0.1480
    STRESS:  cpu time    0.2978: real time    0.2979
    FORCOR:  cpu time    0.0398: real time    0.0398
    FORHAR:  cpu time    0.0066: real time    0.0066
    MIXING:  cpu time    0.0008: real time    0.0008
    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   149.53378   149.53378   149.53378
  Ewald    -498.70850  -466.31894  -577.94868    -8.94229     0.27764    51.94452
  Hartree    15.59682    28.01552    26.73614    -5.10084    -7.06870    10.14824
  E(xc)    -126.77420  -126.66930  -126.77089    -0.00524    -0.09993     0.27689
  Local     -18.81849   -57.51625    33.97141    13.43676     7.26649   -53.38502
  n-local   -24.92315   -24.47728   -36.32827     0.46670     2.29098     0.97835
  augment    -3.23824    -3.27146    -3.05447    -0.00600    -0.01885    -0.06361
  Kinetic   521.07082   520.56442   618.54071    -2.49925   -19.94131   -14.14255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.73883    19.86049    84.67972    -2.65015   -17.29368    -4.24317
  in kB     626.07962   905.04409  3858.86100  -120.76752  -788.07406  -193.36174
  external pressure =     1796.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.806E+00 0.620E+01 -.155E+00   -.123E+01 -.759E+01 -.212E+00   0.445E+00 0.135E+01 0.321E+00   -.339E-03 -.465E-03 -.185E-03
   -.806E+00 -.620E+01 0.155E+00   0.123E+01 0.759E+01 0.212E+00   -.445E+00 -.135E+01 -.321E+00   0.339E-03 0.465E-03 0.185E-03
   0.806E+00 0.620E+01 -.155E+00   -.123E+01 -.759E+01 -.212E+00   0.445E+00 0.135E+01 0.321E+00   -.339E-03 -.465E-03 -.185E-03
   -.806E+00 -.620E+01 0.155E+00   0.123E+01 0.759E+01 0.212E+00   -.445E+00 -.135E+01 -.321E+00   0.339E-03 0.465E-03 0.185E-03
   0.806E+00 0.620E+01 -.155E+00   -.123E+01 -.759E+01 -.212E+00   0.445E+00 0.135E+01 0.321E+00   -.339E-03 -.465E-03 -.185E-03
   -.806E+00 -.620E+01 0.155E+00   0.123E+01 0.759E+01 0.212E+00   -.445E+00 -.135E+01 -.321E+00   0.339E-03 0.465E-03 0.185E-03
   0.806E+00 0.620E+01 -.155E+00   -.123E+01 -.759E+01 -.212E+00   0.445E+00 0.135E+01 0.321E+00   -.339E-03 -.465E-03 -.185E-03
   -.806E+00 -.620E+01 0.155E+00   0.123E+01 0.759E+01 0.212E+00   -.445E+00 -.135E+01 -.321E+00   0.339E-03 0.465E-03 0.185E-03
 -----------------------------------------------------------------------------------------------
   -.889E-12 0.115E-11 0.345E-12   -.866E-14 -.124E-13 0.155E-14   -.278E-15 0.133E-14 0.000E+00   0.537E-14 -.488E-15 -.647E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80692     -2.03883     -1.46072         0.021992     -0.035452     -0.046656
      2.18393     -2.48933     -1.63723        -0.021992      0.035452      0.046656
      2.08818     -0.64631      0.45999         0.021992     -0.035452     -0.046656
      3.46518     -1.09681      0.28348        -0.021992      0.035452      0.046656
      1.64062      0.24618     -1.07176         0.021992     -0.035452     -0.046656
      3.01763     -0.20432     -1.24827        -0.021992      0.035452      0.046656
      3.27224     -1.64358     -1.31410         0.021992     -0.035452     -0.046656
      4.64924     -2.09408     -1.49061        -0.021992      0.035452      0.046656
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.19282293 eV

  energy  without entropy=      -50.18619806  energy(sigma->0) =      -50.18951049
 
 d Force = 0.6775095E-03[ 0.451E-03, 0.904E-03]  d Energy = 0.6728067E-03 0.470E-05
 d Force =-0.9419444E-02[-0.983E-02,-0.901E-02]  d Ewald  =-0.9424033E-02 0.459E-05


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


    POTLOK:  cpu time    0.0470: real time    0.0471


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




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


    WAVPRE:  cpu time    0.0103: real time    0.0103
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0379: real time    0.0379
     LOOP+:  cpu time    3.9862: real time    3.9895


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


    POTLOK:  cpu time    0.0327: real time    0.0327
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.7240: real time    0.7249
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0548: real time    0.0548
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.8168: real time    0.8177

 eigenvalue-minimisations  :  1438
 total energy-change (2. order) :-0.1693411E-03  (-0.2445748E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7866219 magnetization 

 Broyden mixing:
  rms(total) = 0.96433E-02    rms(broyden)= 0.96362E-02
  rms(prec ) = 0.18130E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95255333
  -Hartree energ DENC   =       -70.31917468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.50997662
  PAW double counting   =      3697.34491657    -3702.99136208
  entropy T*S    EENTRO =        -0.00738162
  eigenvalues    EBANDS =       123.48650726
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19299194 eV

  energy without entropy =      -50.18561032  energy(sigma->0) =      -50.18930113


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0430
    SETDIJ:  cpu time    0.0060: real time    0.0060
     EDDAV:  cpu time    0.9222: real time    0.9231
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.0351: real time    1.0360

 eigenvalue-minimisations  :  1906
 total energy-change (2. order) :-0.1403682E-03  (-0.2840031E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7866233 magnetization 

 Broyden mixing:
  rms(total) = 0.54749E-02    rms(broyden)= 0.54744E-02
  rms(prec ) = 0.10228E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0432
  2.0432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95255333
  -Hartree energ DENC   =       -70.33251544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51162311
  PAW double counting   =      3698.54190108    -3704.18939983
  entropy T*S    EENTRO =        -0.00741573
  eigenvalues    EBANDS =       123.49914851
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19313231 eV

  energy without entropy =      -50.18571658  energy(sigma->0) =      -50.18942445


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0321: real time    0.0321
    SETDIJ:  cpu time    0.0039: real time    0.0039
     EDDAV:  cpu time    0.9822: real time    0.9827
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0658: real time    0.0658
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.0869: real time    1.0874

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5219197E-04  (-0.1297274E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7865575 magnetization 

 Broyden mixing:
  rms(total) = 0.68744E-03    rms(broyden)= 0.68726E-03
  rms(prec ) = 0.11692E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5875
  1.0164  2.1586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95255333
  -Hartree energ DENC   =       -70.35541095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51415247
  PAW double counting   =      3699.65169790    -3705.30051179
  entropy T*S    EENTRO =        -0.00745262
  eigenvalues    EBANDS =       123.52091889
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19308012 eV

  energy without entropy =      -50.18562749  energy(sigma->0) =      -50.18935381


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.6522: real time    0.6525
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0549: real time    0.0549
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7399: real time    0.7401

 eigenvalue-minimisations  :  1662
 total energy-change (2. order) :-0.9117832E-06  (-0.1138793E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7865600 magnetization 

 Broyden mixing:
  rms(total) = 0.48197E-03    rms(broyden)= 0.48196E-03
  rms(prec ) = 0.71626E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8538
  1.1110  2.4876  1.9627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95255333
  -Hartree energ DENC   =       -70.35585601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51416587
  PAW double counting   =      3699.79967290    -3705.44841898
  entropy T*S    EENTRO =        -0.00744982
  eigenvalues    EBANDS =       123.52127902
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19308103 eV

  energy without entropy =      -50.18563121  energy(sigma->0) =      -50.18935612


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0294: real time    0.0294
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.5299: real time    0.5301
       DOS:  cpu time    0.0008: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5636: real time    0.5638

 eigenvalue-minimisations  :   890
 total energy-change (2. order) :-0.1707867E-06  (-0.2109097E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7865600 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95255333
  -Hartree energ DENC   =       -70.35708464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51427119
  PAW double counting   =      3700.09845776    -3705.74717962
  entropy T*S    EENTRO =        -0.00744805
  eigenvalues    EBANDS =       123.52237617
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19308120 eV

  energy without entropy =      -50.18563316  energy(sigma->0) =      -50.18935718


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9989       2 -41.9989       3 -41.9989       4 -41.9989       5 -41.9989
       6 -41.9989       7 -41.9989       8 -41.9989
 
 
 
 E-fermi :  17.1930     XC(G=0): -14.8104     alpha+bet :-22.8049

 Fermi energy:        17.1930259343

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0345      2.00000
      2      -5.7274      2.00000
      3      -1.7557      2.00000
      4      -1.6378      2.00000
      5       1.5308      2.00000
      6       2.1147      2.00000
      7       2.9075      2.00000
      8       3.3224      2.00000
      9       4.2226      2.00000
     10       6.8659      2.00000
     11       7.1747      2.00000
     12       7.2962      2.00000
     13       8.4767      2.00000
     14       8.6679      2.00000
     15      12.5284      2.00000
     16      17.5728      0.00000
     17      18.1046      0.00000
     18      18.6415      0.00000
     19      18.9899      0.00000
     20      19.5599      0.00000
     21      20.5421      0.00000
     22      20.6323      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1498      2.00000
      2      -4.3734      2.00000
      3      -3.9376      2.00000
      4      -1.4741      2.00000
      5       0.4077      2.00000
      6       1.4003      2.00000
      7       2.2567      2.00000
      8       2.4894      2.00000
      9       4.5411      2.00000
     10       4.6084      2.00000
     11       5.4498      2.00000
     12       6.0363      2.00000
     13       6.2460      2.00000
     14      11.4261      2.00000
     15      14.3477      2.00000
     16      14.7927      2.00000
     17      18.8981      0.00000
     18      19.5519      0.00000
     19      21.4057      0.00000
     20      23.1622      0.00000
     21      23.3330      0.00000
     22      23.8863      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3835      2.00000
      2      -5.2221      2.00000
      3      -3.8569      2.00000
      4      -2.7480      2.00000
      5      -0.0007      2.00000
      6       0.0394      2.00000
      7       2.4864      2.00000
      8       3.8703      2.00000
      9       4.5228      2.00000
     10       4.6111      2.00000
     11       5.9879      2.00000
     12       8.4934      2.00000
     13       9.0027      2.00000
     14       9.4938      2.00000
     15      13.6118      2.00000
     16      15.8501      2.00000
     17      16.6279      2.00000
     18      17.7604      0.00000
     19      21.0733      0.00000
     20      22.4607      0.00000
     21      23.3827      0.00000
     22      23.7111      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7793      2.00000
      2      -5.2288      2.00000
      3      -3.7011      2.00000
      4      -1.6237      2.00000
      5       0.1987      2.00000
      6       2.2572      2.00000
      7       4.0477      2.00000
      8       4.3166      2.00000
      9       4.7659      2.00000
     10       4.8865      2.00000
     11       7.8000      2.00000
     12       8.5557      2.00000
     13       9.6224      2.00000
     14      10.4517      2.00000
     15      13.1125      2.00000
     16      15.5865      2.00000
     17      16.4526      2.00000
     18      18.5139      0.00000
     19      18.7380      0.00000
     20      19.2630      0.00000
     21      19.5304      0.00000
     22      21.4774      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8698      2.00000
      2      -6.0438      2.00000
      3      -4.9019      2.00000
      4      -0.9290      2.00000
      5      -0.4254      2.00000
      6       1.8686      2.00000
      7       2.2394      2.00000
      8       5.6054      2.00000
      9       6.1008      2.00000
     10       6.7726      2.00000
     11       6.9886      2.00000
     12       7.2917      2.00000
     13       8.3825      2.00000
     14      10.5937      2.00000
     15      14.8497      2.00000
     16      17.5926      0.00000
     17      17.8228      0.00000
     18      18.3413      0.00000
     19      19.1906      0.00000
     20      20.9771      0.00000
     21      21.2357      0.00000
     22      22.6822      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5708      2.00000
      2      -4.9214      2.00000
      3      -2.7818      2.00000
      4      -2.4770      2.00000
      5      -1.1283      2.00000
      6       1.6383      2.00000
      7       2.1602      2.00000
      8       2.7506      2.00000
      9       3.8910      2.00000
     10       3.9256      2.00000
     11       5.4108      2.00000
     12       5.5403      2.00000
     13       8.6571      2.00000
     14       9.1330      2.00000
     15      16.8800      1.99999
     16      19.9246      0.00000
     17      20.1106      0.00000
     18      20.9797      0.00000
     19      21.7062      0.00000
     20      22.0587      0.00000
     21      22.7619      0.00000
     22      22.9723      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.9022      2.00000
      2      -6.0927      2.00000
      3      -5.3052      2.00000
      4      -0.7517      2.00000
      5      -0.4821      2.00000
      6      -0.3737      2.00000
      7       1.8391      2.00000
      8       2.4872      2.00000
      9       3.2229      2.00000
     10       4.6233      2.00000
     11       7.2094      2.00000
     12       7.7031      2.00000
     13       8.0103      2.00000
     14      12.0594      2.00000
     15      15.7489      2.00000
     16      16.3825      2.00000
     17      19.5447      0.00000
     18      20.0443      0.00000
     19      20.6451      0.00000
     20      22.0693      0.00000
     21      23.7585      0.00000
     22      24.2880      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0462      2.00000
      2      -7.5064      2.00000
      3      -3.7979      2.00000
      4      -1.8200      2.00000
      5      -0.3552      2.00000
      6       0.1756      2.00000
      7       2.2650      2.00000
      8       4.1913      2.00000
      9       6.0990      2.00000
     10       8.2017      2.00000
     11       8.7491      2.00000
     12      10.2985      2.00000
     13      10.3968      2.00000
     14      11.8021      2.00000
     15      13.1542      2.00000
     16      14.3178      2.00000
     17      16.9626      1.99888
     18      17.2543      0.38639
     19      17.5338      0.00000
     20      20.6547      0.00000
     21      22.2565      0.00000
     22      23.0277      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1143      2.00000
      2      -7.3172      2.00000
      3      -3.4036      2.00000
      4      -2.8728      2.00000
      5      -0.2564      2.00000
      6      -0.1070      2.00000
      7       3.0713      2.00000
      8       5.4603      2.00000
      9       6.0562      2.00000
     10       6.9899      2.00000
     11       8.7457      2.00000
     12      10.2923      2.00000
     13      10.6271      2.00000
     14      10.8835      2.00000
     15      13.6763      2.00000
     16      14.0235      2.00000
     17      17.0045      1.99233
     18      17.9388      0.00000
     19      18.4375      0.00000
     20      19.7603      0.00000
     21      21.6990      0.00000
     22      22.8404      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6364      2.00000
      2      -6.0999      2.00000
      3      -5.6098      2.00000
      4      -1.6488      2.00000
      5      -0.8144      2.00000
      6       0.8471      2.00000
      7       2.5678      2.00000
      8       2.9923      2.00000
      9       3.2545      2.00000
     10       3.4451      2.00000
     11       7.2987      2.00000
     12       7.4760      2.00000
     13       8.7743      2.00000
     14      10.8840      2.00000
     15      15.6087      2.00000
     16      17.8742      0.00000
     17      19.6057      0.00000
     18      20.0395      0.00000
     19      20.6230      0.00000
     20      21.1577      0.00000
     21      21.8409      0.00000
     22      22.5571      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7599      2.00000
      2      -4.2890      2.00000
      3      -2.4267      2.00000
      4      -2.2791      2.00000
      5      -1.0502      2.00000
      6       0.4450      2.00000
      7       0.6555      2.00000
      8       2.5054      2.00000
      9       3.4230      2.00000
     10       5.5926      2.00000
     11       5.5935      2.00000
     12       5.7961      2.00000
     13       9.0538      2.00000
     14       9.6432      2.00000
     15      18.2374      0.00000
     16      18.9687      0.00000
     17      20.3616      0.00000
     18      20.5963      0.00000
     19      20.9295      0.00000
     20      22.0195      0.00000
     21      22.4728      0.00000
     22      23.1938      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9961      2.00000
      2      -5.9192      2.00000
      3      -4.0874      2.00000
      4      -1.6662      2.00000
      5      -1.0779      2.00000
      6       1.8201      2.00000
      7       2.8024      2.00000
      8       4.6759      2.00000
      9       5.6273      2.00000
     10       6.6640      2.00000
     11       7.0713      2.00000
     12       8.1497      2.00000
     13       8.9863      2.00000
     14      11.3942      2.00000
     15      16.3919      2.00000
     16      16.5056      2.00000
     17      17.7384      0.00000
     18      17.9255      0.00000
     19      19.9847      0.00000
     20      20.1611      0.00000
     21      20.8982      0.00000
     22      21.9130      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7837      2.00000
      2      -5.2213      2.00000
      3      -3.4552      2.00000
      4      -1.6284      2.00000
      5      -0.3229      2.00000
      6       1.5948      2.00000
      7       3.8567      2.00000
      8       4.7382      2.00000
      9       5.0511      2.00000
     10       6.1515      2.00000
     11       7.5658      2.00000
     12       8.4008      2.00000
     13       9.8616      2.00000
     14      10.1128      2.00000
     15      13.3627      2.00000
     16      15.5473      2.00000
     17      16.5278      2.00000
     18      18.2986      0.00000
     19      18.3175      0.00000
     20      18.7126      0.00000
     21      19.3975      0.00000
     22      21.5800      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3293      2.00000
      2      -5.4190      2.00000
      3      -3.4837      2.00000
      4      -3.1682      2.00000
      5       0.4275      2.00000
      6       0.8084      2.00000
      7       1.1166      2.00000
      8       3.4852      2.00000
      9       3.6546      2.00000
     10       6.0091      2.00000
     11       7.4409      2.00000
     12       8.5892      2.00000
     13       8.6568      2.00000
     14       8.6904      2.00000
     15      13.6676      2.00000
     16      15.9442      2.00000
     17      16.3515      2.00000
     18      17.9516      0.00000
     19      21.1510      0.00000
     20      21.3040      0.00000
     21      22.7486      0.00000
     22      22.8721      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2699      2.00000
      2      -3.8132      2.00000
      3      -3.5434      2.00000
      4      -1.7996      2.00000
      5      -0.1830      2.00000
      6       0.9807      2.00000
      7       1.9518      2.00000
      8       2.6108      2.00000
      9       2.9216      2.00000
     10       5.5331      2.00000
     11       6.2568      2.00000
     12       6.3667      2.00000
     13       7.8521      2.00000
     14       9.5371      2.00000
     15      14.7300      2.00000
     16      15.3707      2.00000
     17      19.7648      0.00000
     18      21.0952      0.00000
     19      21.5000      0.00000
     20      21.6154      0.00000
     21      21.9189      0.00000
     22      23.7222      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0955      2.00000
      2      -5.3128      2.00000
      3      -2.2307      2.00000
      4      -1.4763      2.00000
      5       1.2387      2.00000
      6       2.3711      2.00000
      7       2.6508      2.00000
      8       3.0887      2.00000
      9       4.8195      2.00000
     10       6.0646      2.00000
     11       6.2700      2.00000
     12       6.7394      2.00000
     13       9.7711      2.00000
     14      10.2252      2.00000
     15      13.5548      2.00000
     16      16.2552      2.00000
     17      17.2987      0.13518
     18      17.7834      0.00000
     19      19.5811      0.00000
     20      19.6298      0.00000
     21      21.0501      0.00000
     22      21.5169      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0303      2.00000
      2      -8.4065      2.00000
      3      -0.9520      2.00000
      4       1.1372      2.00000
      5       1.7795      2.00000
      6       2.2152      2.00000
      7       2.3604      2.00000
      8       4.0031      2.00000
      9       4.2110      2.00000
     10       5.4431      2.00000
     11       5.8183      2.00000
     12       6.2903      2.00000
     13       8.1627      2.00000
     14       8.7880      2.00000
     15      13.6007      2.00000
     16      18.7561      0.00000
     17      18.9224      0.00000
     18      18.9976      0.00000
     19      20.1369      0.00000
     20      20.2698      0.00000
     21      20.8541      0.00000
     22      20.9241      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1039      2.00000
      2      -6.7851      2.00000
      3      -3.2158      2.00000
      4      -1.0839      2.00000
      5      -0.6460      2.00000
      6       2.2954      2.00000
      7       2.6767      2.00000
      8       2.9466      2.00000
      9       3.2164      2.00000
     10       4.8215      2.00000
     11       4.9439      2.00000
     12       6.2670      2.00000
     13       7.9960      2.00000
     14      13.1414      2.00000
     15      14.7757      2.00000
     16      15.6846      2.00000
     17      16.8983      1.99997
     18      17.9560      0.00000
     19      21.2419      0.00000
     20      21.9941      0.00000
     21      23.5993      0.00000
     22      23.8582      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5138      2.00000
      2      -5.4562      2.00000
      3      -4.2086      2.00000
      4      -3.9874      2.00000
      5      -1.6097      2.00000
      6       0.2735      2.00000
      7       3.1650      2.00000
      8       4.0824      2.00000
      9       5.7050      2.00000
     10       6.3298      2.00000
     11       7.0711      2.00000
     12       8.4674      2.00000
     13       9.3176      2.00000
     14      10.9285      2.00000
     15      11.3023      2.00000
     16      12.7498      2.00000
     17      18.0821      0.00000
     18      18.9335      0.00000
     19      20.7993      0.00000
     20      21.8659      0.00000
     21      22.6666      0.00000
     22      22.8477      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8324      2.00000
      2      -7.9748      2.00000
      3      -3.1057      2.00000
      4      -0.7296      2.00000
      5       2.3199      2.00000
      6       2.4716      2.00000
      7       2.8907      2.00000
      8       4.7751      2.00000
      9       5.1060      2.00000
     10       5.8022      2.00000
     11       5.8910      2.00000
     12       7.8074      2.00000
     13       7.8754      2.00000
     14      11.1186      2.00000
     15      14.6043      2.00000
     16      16.1952      2.00000
     17      17.2915      0.16378
     18      17.2953      0.14788
     19      17.4564      0.00020
     20      18.6410      0.00000
     21      22.4966      0.00000
     22      23.2460      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8115      2.00000
      2      -7.4668      2.00000
      3      -5.2580      2.00000
      4      -3.0183      2.00000
      5       1.0305      2.00000
      6       4.0333      2.00000
      7       4.5901      2.00000
      8       5.3699      2.00000
      9       6.2633      2.00000
     10       6.2981      2.00000
     11       7.0712      2.00000
     12       7.1748      2.00000
     13       7.4648      2.00000
     14       9.0802      2.00000
     15      14.0437      2.00000
     16      17.2724      0.26167
     17      17.8399      0.00000
     18      18.0640      0.00000
     19      18.7258      0.00000
     20      22.2268      0.00000
     21      22.4110      0.00000
     22      23.1220      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4774      2.00000
      2      -6.5442      2.00000
      3      -2.9243      2.00000
      4      -1.6791      2.00000
      5      -0.6223      2.00000
      6      -0.3189      2.00000
      7       0.6427      2.00000
      8       1.6869      2.00000
      9       5.1922      2.00000
     10       5.2615      2.00000
     11       6.3427      2.00000
     12       6.9575      2.00000
     13      10.1571      2.00000
     14      11.0649      2.00000
     15      14.8868      2.00000
     16      17.0923      1.84559
     17      19.0580      0.00000
     18      20.3108      0.00000
     19      20.8691      0.00000
     20      22.4288      0.00000
     21      22.5197      0.00000
     22      22.5251      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3647      2.00000
      2      -5.1797      2.00000
      3      -4.5662      2.00000
      4      -3.3852      2.00000
      5      -2.6283      2.00000
      6      -2.5549      2.00000
      7       3.9730      2.00000
      8       4.4938      2.00000
      9       5.3073      2.00000
     10       5.9700      2.00000
     11       7.0178      2.00000
     12       7.1352      2.00000
     13       8.9819      2.00000
     14      12.5776      2.00000
     15      14.9094      2.00000
     16      16.6760      2.00000
     17      17.2851      0.19286
     18      18.3873      0.00000
     19      19.4080      0.00000
     20      21.4331      0.00000
     21      21.6720      0.00000
     22      21.9131      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0473      2.00000
      2      -6.7860      2.00000
      3      -6.4561      2.00000
      4      -4.2967      2.00000
      5       1.3938      2.00000
      6       2.1934      2.00000
      7       4.0416      2.00000
      8       4.7265      2.00000
      9       6.9720      2.00000
     10       7.1977      2.00000
     11       8.3111      2.00000
     12       8.3385      2.00000
     13      11.1959      2.00000
     14      12.2246      2.00000
     15      12.3871      2.00000
     16      13.2819      2.00000
     17      16.7233      2.00000
     18      16.9812      1.99726
     19      18.3933      0.00000
     20      19.4651      0.00000
     21      22.6238      0.00000
     22      22.7325      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2464      2.00000
      2      -6.2264      2.00000
      3      -6.1420      2.00000
      4      -5.1931      2.00000
      5       0.7424      2.00000
      6       3.4132      2.00000
      7       3.6819      2.00000
      8       6.1760      2.00000
      9       6.7856      2.00000
     10       6.9497      2.00000
     11       7.2090      2.00000
     12       8.8766      2.00000
     13      10.9303      2.00000
     14      11.2260      2.00000
     15      12.5413      2.00000
     16      13.8172      2.00000
     17      16.8890      1.99998
     18      17.6707      0.00000
     19      18.3926      0.00000
     20      18.8458      0.00000
     21      21.5044      0.00000
     22      22.4528      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5932      2.00000
      2      -5.5555      2.00000
      3      -5.1929      2.00000
      4      -3.3909      2.00000
      5      -3.3242      2.00000
      6      -1.6432      2.00000
      7       3.8399      2.00000
      8       5.1056      2.00000
      9       5.5436      2.00000
     10       5.6597      2.00000
     11       6.5198      2.00000
     12       8.4147      2.00000
     13       8.6839      2.00000
     14      10.5765      2.00000
     15      15.9439      2.00000
     16      17.6964      0.00000
     17      17.9569      0.00000
     18      18.3803      0.00000
     19      18.6257      0.00000
     20      19.5927      0.00000
     21      21.2967      0.00000
     22      22.0837      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0489      2.00000
      2      -5.5857      2.00000
      3      -2.3053      2.00000
      4      -1.5593      2.00000
      5      -1.5525      2.00000
      6      -0.4379      2.00000
      7       0.4062      2.00000
      8       1.3836      2.00000
      9       3.5046      2.00000
     10       5.9810      2.00000
     11       7.3236      2.00000
     12       7.3405      2.00000
     13      10.3821      2.00000
     14      11.9535      2.00000
     15      15.0247      2.00000
     16      18.2037      0.00000
     17      18.7384      0.00000
     18      20.1423      0.00000
     19      20.4059      0.00000
     20      21.1005      0.00000
     21      21.3263      0.00000
     22      22.0136      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1877      2.00000
      2      -6.8504      2.00000
      3      -4.8959      2.00000
      4      -3.5783      2.00000
      5       1.4963      2.00000
      6       2.6547      2.00000
      7       3.5652      2.00000
      8       5.6522      2.00000
      9       6.3074      2.00000
     10       6.5126      2.00000
     11       7.0338      2.00000
     12       7.9071      2.00000
     13       8.0680      2.00000
     14       9.7836      2.00000
     15      14.7205      2.00000
     16      16.7989      2.00000
     17      17.6357      0.00000
     18      18.1848      0.00000
     19      19.4139      0.00000
     20      21.2990      0.00000
     21      21.3731      0.00000
     22      24.0268      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8441      2.00000
      2      -7.9621      2.00000
      3      -2.3925      2.00000
      4      -1.7755      2.00000
      5       1.6312      2.00000
      6       2.3894      2.00000
      7       3.8096      2.00000
      8       4.6941      2.00000
      9       5.5279      2.00000
     10       5.5618      2.00000
     11       6.5404      2.00000
     12       7.5799      2.00000
     13       8.0850      2.00000
     14      10.7985      2.00000
     15      15.2086      2.00000
     16      16.2038      2.00000
     17      17.2078      0.83437
     18      17.3358      0.04347
     19      17.4564      0.00020
     20      19.0578      0.00000
     21      20.0089      0.00000
     22      21.2531      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3466      2.00000
      2      -5.7491      2.00000
      3      -4.8301      2.00000
      4      -2.9792      2.00000
      5      -1.0053      2.00000
      6      -0.9153      2.00000
      7       2.5380      2.00000
      8       5.7411      2.00000
      9       5.8486      2.00000
     10       5.9949      2.00000
     11       7.5958      2.00000
     12       7.9747      2.00000
     13       9.3906      2.00000
     14       9.7771      2.00000
     15      11.2238      2.00000
     16      13.8977      2.00000
     17      19.1814      0.00000
     18      19.3569      0.00000
     19      19.3849      0.00000
     20      20.7025      0.00000
     21      20.7158      0.00000
     22      21.9234      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4674      2.00000
      2      -6.1690      2.00000
      3      -2.8285      2.00000
      4      -1.7685      2.00000
      5       0.0930      2.00000
      6       0.8052      2.00000
      7       1.8564      2.00000
      8       3.4115      2.00000
      9       3.8122      2.00000
     10       4.3154      2.00000
     11       4.6341      2.00000
     12       7.9819      2.00000
     13       9.5705      2.00000
     14       9.9603      2.00000
     15      15.4417      2.00000
     16      17.6009      0.00000
     17      18.3135      0.00000
     18      18.3523      0.00000
     19      20.4152      0.00000
     20      20.7830      0.00000
     21      21.5472      0.00000
     22      23.4013      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2135      2.00000
      2      -8.1022      2.00000
      3      -0.4981      2.00000
      4       0.5368      2.00000
      5       1.5811      2.00000
      6       1.7067      2.00000
      7       2.8931      2.00000
      8       4.0577      2.00000
      9       4.2931      2.00000
     10       4.7974      2.00000
     11       4.8942      2.00000
     12       7.4649      2.00000
     13       7.5652      2.00000
     14      10.3636      2.00000
     15      15.5969      2.00000
     16      16.2626      2.00000
     17      18.1222      0.00000
     18      18.1336      0.00000
     19      20.1662      0.00000
     20      20.2601      0.00000
     21      21.5652      0.00000
     22      22.5322      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
  9.239  12.264   0.001   0.000   0.000  -0.004  -0.001  -0.001
 12.264  16.277   0.002   0.001   0.001  -0.006  -0.001  -0.002
  0.001   0.002  -3.479  -0.000  -0.000   6.806   0.000   0.000
  0.000   0.001  -0.000  -3.472  -0.002   0.000   6.793   0.004
  0.000   0.001  -0.000  -0.002  -3.478   0.000   0.004   6.803
 -0.004  -0.006   6.806   0.000   0.000 -15.398  -0.000   0.000
 -0.001  -0.001   0.000   6.793   0.004  -0.000 -15.374  -0.009
 -0.001  -0.002   0.000   0.004   6.803   0.000  -0.009 -15.390
 total augmentation occupancy for first ion, spin component:           1
  8.829  -4.228  -0.023  -0.094  -0.069   0.008  -0.006  -0.007
 -4.228   2.221  -0.003   0.051   0.033  -0.008   0.000   0.003
 -0.023  -0.003   1.716   0.069   0.032   0.163   0.013   0.004
 -0.094   0.051   0.069   1.499  -0.002   0.013   0.103   0.008
 -0.069   0.033   0.032  -0.002   1.784   0.004   0.008   0.168
  0.008  -0.008   0.163   0.013   0.004   0.018   0.001   0.000
 -0.006   0.000   0.013   0.103   0.008   0.001   0.013   0.001
 -0.007   0.003   0.004   0.008   0.168   0.000   0.001   0.018


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


    CHARGE:  cpu time    0.0532: real time    0.0532
    FORLOC:  cpu time    0.0027: real time    0.0027
    FORNL :  cpu time    0.1396: real time    0.1396
    STRESS:  cpu time    0.3095: real time    0.3095
    FORCOR:  cpu time    0.0302: real time    0.0302
    FORHAR:  cpu time    0.0068: real time    0.0068
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -498.03885  -464.85692  -580.05912    -7.04421    -0.31150    52.04571
  Hartree    15.77126    28.11762    26.46796    -4.81798    -7.17515    10.16171
  E(xc)    -126.77817  -126.67327  -126.78205    -0.00124    -0.10504     0.27557
  Local     -19.46371   -58.79276    35.98806    11.60834     7.84159   -53.45633
  n-local   -24.90152   -24.43738   -36.44963     0.46368     2.25556     1.01359
  augment    -3.24231    -3.27642    -3.05411    -0.00868    -0.01797    -0.06432
  Kinetic   520.89326   520.05659   619.40231    -2.76583   -19.42846   -14.38142
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.77375    19.67124    85.04720    -2.56594   -16.94098    -4.40548
  in kB     627.67055   896.41979  3875.60691  -116.93013  -772.00160  -200.75795
  external pressure =     1799.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.428E+00 0.599E+01 -.130E+00   -.762E+00 -.735E+01 -.226E+00   0.464E+00 0.132E+01 0.309E+00   0.663E-04 0.190E-03 0.614E-04
   -.428E+00 -.599E+01 0.130E+00   0.762E+00 0.735E+01 0.226E+00   -.464E+00 -.132E+01 -.309E+00   -.663E-04 -.190E-03 -.614E-04
   0.428E+00 0.599E+01 -.130E+00   -.762E+00 -.735E+01 -.226E+00   0.464E+00 0.132E+01 0.309E+00   0.663E-04 0.190E-03 0.614E-04
   -.428E+00 -.599E+01 0.130E+00   0.762E+00 0.735E+01 0.226E+00   -.464E+00 -.132E+01 -.309E+00   -.663E-04 -.190E-03 -.614E-04
   0.428E+00 0.599E+01 -.130E+00   -.762E+00 -.735E+01 -.226E+00   0.464E+00 0.132E+01 0.309E+00   0.663E-04 0.190E-03 0.614E-04
   -.428E+00 -.599E+01 0.130E+00   0.762E+00 0.735E+01 0.226E+00   -.464E+00 -.132E+01 -.309E+00   -.663E-04 -.190E-03 -.614E-04
   0.428E+00 0.599E+01 -.130E+00   -.762E+00 -.735E+01 -.226E+00   0.464E+00 0.132E+01 0.309E+00   0.663E-04 0.190E-03 0.614E-04
   -.428E+00 -.599E+01 0.130E+00   0.762E+00 0.735E+01 0.226E+00   -.464E+00 -.132E+01 -.309E+00   -.663E-04 -.190E-03 -.614E-04
 -----------------------------------------------------------------------------------------------
   0.280E-12 -.410E-12 -.925E-12   -.266E-13 0.266E-14 -.500E-14   0.389E-15 0.666E-15 -.167E-15   -.404E-14 0.226E-14 0.451E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80566     -2.03821     -1.46421         0.129326     -0.043123     -0.047363
      2.18519     -2.48996     -1.63374        -0.129326      0.043123      0.047363
      2.08692     -0.64569      0.45651         0.129326     -0.043123     -0.047363
      3.46644     -1.09744      0.28697        -0.129326      0.043123      0.047363
      1.63936      0.24681     -1.07525         0.129326     -0.043123     -0.047363
      3.01889     -0.20494     -1.24479        -0.129326      0.043123      0.047363
      3.27098     -1.64295     -1.31758         0.129326     -0.043123     -0.047363
      4.65050     -2.09470     -1.48712        -0.129326      0.043123      0.047363
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.19308120 eV

  energy  without entropy=      -50.18563316  energy(sigma->0) =      -50.18935718
 
 d Force = 0.3527864E-03[-0.197E-03, 0.903E-03]  d Energy = 0.2582741E-03 0.945E-04
 d Force =-0.2122064E-01[-0.228E-01,-0.197E-01]  d Ewald  =-0.2124182E-01 0.212E-04


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


    POTLOK:  cpu time    0.0341: real time    0.0341


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




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


    WAVPRE:  cpu time    0.0069: real time    0.0069
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0409: real time    0.0410
     LOOP+:  cpu time    4.8745: real time    4.8772


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


    POTLOK:  cpu time    0.0475: real time    0.0475
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    0.6677: real time    0.6685
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7807: real time    0.7815

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.2657511E-03  (-0.4678697E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7866812 magnetization 

 Broyden mixing:
  rms(total) = 0.11410E-02    rms(broyden)= 0.11395E-02
  rms(prec ) = 0.21798E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95284862
  -Hartree energ DENC   =       -70.35327386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51418256
  PAW double counting   =      3700.11090825    -3705.75962504
  entropy T*S    EENTRO =        -0.00768766
  eigenvalues    EBANDS =       123.51891829
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19334678 eV

  energy without entropy =      -50.18565912  energy(sigma->0) =      -50.18950295


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0309: real time    0.0310
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.8251: real time    0.8257
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.9191: real time    0.9198

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.4034739E-05  (-0.5733682E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7866779 magnetization 

 Broyden mixing:
  rms(total) = 0.63743E-03    rms(broyden)= 0.63735E-03
  rms(prec ) = 0.12326E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8853
  1.8853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95284862
  -Hartree energ DENC   =       -70.35653283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51449800
  PAW double counting   =      3700.25911689    -3705.90801198
  entropy T*S    EENTRO =        -0.00768360
  eigenvalues    EBANDS =       123.52203201
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19335082 eV

  energy without entropy =      -50.18566722  energy(sigma->0) =      -50.18950902


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0303: real time    0.0303
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.6182: real time    0.6186
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6530: real time    0.6533

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.6329367E-06  (-0.1888934E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7866779 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95284862
  -Hartree energ DENC   =       -70.36098059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51492395
  PAW double counting   =      3700.37647718    -3706.02556772
  entropy T*S    EENTRO =        -0.00767869
  eigenvalues    EBANDS =       123.52624499
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19335018 eV

  energy without entropy =      -50.18567150  energy(sigma->0) =      -50.18951084


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9984       2 -41.9984       3 -41.9984       4 -41.9984       5 -41.9984
       6 -41.9984       7 -41.9984       8 -41.9984
 
 
 
 E-fermi :  17.1903     XC(G=0): -14.8103     alpha+bet :-22.8049

 Fermi energy:        17.1902507633

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0342      2.00000
      2      -5.7270      2.00000
      3      -1.7541      2.00000
      4      -1.6372      2.00000
      5       1.5317      2.00000
      6       2.1167      2.00000
      7       2.9050      2.00000
      8       3.3208      2.00000
      9       4.2265      2.00000
     10       6.8636      2.00000
     11       7.1725      2.00000
     12       7.2936      2.00000
     13       8.4780      2.00000
     14       8.6716      2.00000
     15      12.5254      2.00000
     16      17.5719      0.00000
     17      18.1033      0.00000
     18      18.6468      0.00000
     19      18.9760      0.00000
     20      19.5668      0.00000
     21      20.5464      0.00000
     22      20.6280      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1494      2.00000
      2      -4.3727      2.00000
      3      -3.9370      2.00000
      4      -1.4735      2.00000
      5       0.4105      2.00000
      6       1.3988      2.00000
      7       2.2538      2.00000
      8       2.4904      2.00000
      9       4.5374      2.00000
     10       4.6092      2.00000
     11       5.4500      2.00000
     12       6.0395      2.00000
     13       6.2452      2.00000
     14      11.4240      2.00000
     15      14.3504      2.00000
     16      14.7946      2.00000
     17      18.8956      0.00000
     18      19.5580      0.00000
     19      21.4026      0.00000
     20      23.1592      0.00000
     21      23.3333      0.00000
     22      23.5082      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3831      2.00000
      2      -5.2214      2.00000
      3      -3.8560      2.00000
      4      -2.7471      2.00000
      5      -0.0018      2.00000
      6       0.0404      2.00000
      7       2.4837      2.00000
      8       3.8682      2.00000
      9       4.5255      2.00000
     10       4.6112      2.00000
     11       5.9873      2.00000
     12       8.4947      2.00000
     13       9.0044      2.00000
     14       9.4930      2.00000
     15      13.6101      2.00000
     16      15.8424      2.00000
     17      16.6371      2.00000
     18      17.7635      0.00000
     19      21.0719      0.00000
     20      22.4663      0.00000
     21      23.3823      0.00000
     22      23.7048      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7789      2.00000
      2      -5.2283      2.00000
      3      -3.7004      2.00000
      4      -1.6223      2.00000
      5       0.2010      2.00000
      6       2.2550      2.00000
      7       4.0478      2.00000
      8       4.3184      2.00000
      9       4.7647      2.00000
     10       4.8840      2.00000
     11       7.7995      2.00000
     12       8.5554      2.00000
     13       9.6278      2.00000
     14      10.4500      2.00000
     15      13.1106      2.00000
     16      15.5902      2.00000
     17      16.4511      2.00000
     18      18.5161      0.00000
     19      18.7235      0.00000
     20      19.2653      0.00000
     21      19.5288      0.00000
     22      21.4772      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8695      2.00000
      2      -6.0432      2.00000
      3      -4.9012      2.00000
      4      -0.9272      2.00000
      5      -0.4255      2.00000
      6       1.8660      2.00000
      7       2.2427      2.00000
      8       5.6040      2.00000
      9       6.0969      2.00000
     10       6.7723      2.00000
     11       6.9886      2.00000
     12       7.2950      2.00000
     13       8.3814      2.00000
     14      10.5985      2.00000
     15      14.8463      2.00000
     16      17.5962      0.00000
     17      17.8287      0.00000
     18      18.3313      0.00000
     19      19.1916      0.00000
     20      20.9730      0.00000
     21      21.2364      0.00000
     22      22.6821      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5704      2.00000
      2      -4.9201      2.00000
      3      -2.7827      2.00000
      4      -2.4763      2.00000
      5      -1.1274      2.00000
      6       1.6379      2.00000
      7       2.1571      2.00000
      8       2.7497      2.00000
      9       3.8937      2.00000
     10       3.9282      2.00000
     11       5.4152      2.00000
     12       5.5391      2.00000
     13       8.6554      2.00000
     14       9.1276      2.00000
     15      16.8814      1.99999
     16      19.9275      0.00000
     17      20.1143      0.00000
     18      20.9826      0.00000
     19      21.7005      0.00000
     20      22.0609      0.00000
     21      22.7596      0.00000
     22      22.9715      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.9016      2.00000
      2      -6.0922      2.00000
      3      -5.3043      2.00000
      4      -0.7508      2.00000
      5      -0.4845      2.00000
      6      -0.3745      2.00000
      7       1.8409      2.00000
      8       2.4891      2.00000
      9       3.2231      2.00000
     10       4.6234      2.00000
     11       7.2090      2.00000
     12       7.7003      2.00000
     13       8.0109      2.00000
     14      12.0583      2.00000
     15      15.7509      2.00000
     16      16.3829      2.00000
     17      19.5484      0.00000
     18      20.0430      0.00000
     19      20.6425      0.00000
     20      22.0672      0.00000
     21      23.7547      0.00000
     22      24.2896      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0458      2.00000
      2      -7.5060      2.00000
      3      -3.7973      2.00000
      4      -1.8185      2.00000
      5      -0.3557      2.00000
      6       0.1771      2.00000
      7       2.2644      2.00000
      8       4.1902      2.00000
      9       6.0960      2.00000
     10       8.2009      2.00000
     11       8.7474      2.00000
     12      10.2980      2.00000
     13      10.3995      2.00000
     14      11.8077      2.00000
     15      13.1571      2.00000
     16      14.3261      2.00000
     17      16.9582      1.99897
     18      17.2457      0.43320
     19      17.5312      0.00000
     20      20.6451      0.00000
     21      22.2617      0.00000
     22      23.0247      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1138      2.00000
      2      -7.3168      2.00000
      3      -3.4035      2.00000
      4      -2.8716      2.00000
      5      -0.2542      2.00000
      6      -0.1067      2.00000
      7       3.0697      2.00000
      8       5.4569      2.00000
      9       6.0532      2.00000
     10       6.9928      2.00000
     11       8.7448      2.00000
     12      10.2942      2.00000
     13      10.6252      2.00000
     14      10.8864      2.00000
     15      13.6812      2.00000
     16      14.0302      2.00000
     17      17.0025      1.99207
     18      17.9318      0.00000
     19      18.4331      0.00000
     20      19.7545      0.00000
     21      21.7021      0.00000
     22      22.8413      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6359      2.00000
      2      -6.0994      2.00000
      3      -5.6090      2.00000
      4      -1.6495      2.00000
      5      -0.8142      2.00000
      6       0.8447      2.00000
      7       2.5699      2.00000
      8       2.9943      2.00000
      9       3.2559      2.00000
     10       3.4448      2.00000
     11       7.2948      2.00000
     12       7.4782      2.00000
     13       8.7733      2.00000
     14      10.8813      2.00000
     15      15.6106      2.00000
     16      17.8771      0.00000
     17      19.6043      0.00000
     18      20.0444      0.00000
     19      20.6221      0.00000
     20      21.1583      0.00000
     21      21.8370      0.00000
     22      22.5570      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7594      2.00000
      2      -4.2871      2.00000
      3      -2.4260      2.00000
      4      -2.2818      2.00000
      5      -1.0493      2.00000
      6       0.4459      2.00000
      7       0.6549      2.00000
      8       2.5067      2.00000
      9       3.4232      2.00000
     10       5.5939      2.00000
     11       5.5943      2.00000
     12       5.7959      2.00000
     13       9.0524      2.00000
     14       9.6394      2.00000
     15      18.2411      0.00000
     16      18.9655      0.00000
     17      20.3659      0.00000
     18      20.5921      0.00000
     19      20.9323      0.00000
     20      22.0179      0.00000
     21      22.4716      0.00000
     22      23.2018      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9957      2.00000
      2      -5.9187      2.00000
      3      -4.0870      2.00000
      4      -1.6647      2.00000
      5      -1.0768      2.00000
      6       1.8182      2.00000
      7       2.8042      2.00000
      8       4.6752      2.00000
      9       5.6252      2.00000
     10       6.6641      2.00000
     11       7.0725      2.00000
     12       8.1482      2.00000
     13       8.9855      2.00000
     14      11.4020      2.00000
     15      16.3795      2.00000
     16      16.4996      2.00000
     17      17.7440      0.00000
     18      17.9306      0.00000
     19      19.9804      0.00000
     20      20.1627      0.00000
     21      20.9043      0.00000
     22      21.9135      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7833      2.00000
      2      -5.2211      2.00000
      3      -3.4547      2.00000
      4      -1.6266      2.00000
      5      -0.3209      2.00000
      6       1.5942      2.00000
      7       3.8568      2.00000
      8       4.7355      2.00000
      9       5.0500      2.00000
     10       6.1499      2.00000
     11       7.5695      2.00000
     12       8.4001      2.00000
     13       9.8658      2.00000
     14      10.1114      2.00000
     15      13.3570      2.00000
     16      15.5500      2.00000
     17      16.5272      2.00000
     18      18.2975      0.00000
     19      18.3197      0.00000
     20      18.7161      0.00000
     21      19.3872      0.00000
     22      21.5795      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3288      2.00000
      2      -5.4184      2.00000
      3      -3.4826      2.00000
      4      -3.1679      2.00000
      5       0.4299      2.00000
      6       0.8063      2.00000
      7       1.1162      2.00000
      8       3.4865      2.00000
      9       3.6517      2.00000
     10       6.0087      2.00000
     11       7.4376      2.00000
     12       8.5902      2.00000
     13       8.6581      2.00000
     14       8.6931      2.00000
     15      13.6663      2.00000
     16      15.9426      2.00000
     17      16.3544      2.00000
     18      17.9556      0.00000
     19      21.1490      0.00000
     20      21.3058      0.00000
     21      22.7455      0.00000
     22      22.8693      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2695      2.00000
      2      -3.8125      2.00000
      3      -3.5418      2.00000
      4      -1.8004      2.00000
      5      -0.1816      2.00000
      6       0.9799      2.00000
      7       1.9513      2.00000
      8       2.6105      2.00000
      9       2.9210      2.00000
     10       5.5340      2.00000
     11       6.2570      2.00000
     12       6.3673      2.00000
     13       7.8515      2.00000
     14       9.5336      2.00000
     15      14.7321      2.00000
     16      15.3751      2.00000
     17      19.7633      0.00000
     18      21.0913      0.00000
     19      21.4930      0.00000
     20      21.6178      0.00000
     21      21.9251      0.00000
     22      23.7203      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0952      2.00000
      2      -5.3124      2.00000
      3      -2.2292      2.00000
      4      -1.4759      2.00000
      5       1.2397      2.00000
      6       2.3732      2.00000
      7       2.6528      2.00000
      8       3.0866      2.00000
      9       4.8184      2.00000
     10       6.0642      2.00000
     11       6.2683      2.00000
     12       6.7377      2.00000
     13       9.7695      2.00000
     14      10.2313      2.00000
     15      13.5523      2.00000
     16      16.2544      2.00000
     17      17.2831      0.18932
     18      17.7820      0.00000
     19      19.5885      0.00000
     20      19.6379      0.00000
     21      21.0448      0.00000
     22      21.5205      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0299      2.00000
      2      -8.4061      2.00000
      3      -0.9510      2.00000
      4       1.1382      2.00000
      5       1.7817      2.00000
      6       2.2163      2.00000
      7       2.3617      2.00000
      8       4.0022      2.00000
      9       4.2077      2.00000
     10       5.4431      2.00000
     11       5.8168      2.00000
     12       6.2896      2.00000
     13       8.1637      2.00000
     14       8.7906      2.00000
     15      13.5943      2.00000
     16      18.7467      0.00000
     17      18.9205      0.00000
     18      18.9963      0.00000
     19      20.1387      0.00000
     20      20.2754      0.00000
     21      20.8538      0.00000
     22      20.9284      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1034      2.00000
      2      -6.7846      2.00000
      3      -3.2152      2.00000
      4      -1.0821      2.00000
      5      -0.6459      2.00000
      6       2.2939      2.00000
      7       2.6747      2.00000
      8       2.9467      2.00000
      9       3.2176      2.00000
     10       4.8210      2.00000
     11       4.9427      2.00000
     12       6.2681      2.00000
     13       7.9957      2.00000
     14      13.1448      2.00000
     15      14.7711      2.00000
     16      15.6864      2.00000
     17      16.9011      1.99996
     18      17.9558      0.00000
     19      21.2415      0.00000
     20      21.9949      0.00000
     21      23.5984      0.00000
     22      23.8597      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5134      2.00000
      2      -5.4555      2.00000
      3      -4.2074      2.00000
      4      -3.9862      2.00000
      5      -1.6106      2.00000
      6       0.2716      2.00000
      7       3.1650      2.00000
      8       4.0826      2.00000
      9       5.7040      2.00000
     10       6.3316      2.00000
     11       7.0697      2.00000
     12       8.4659      2.00000
     13       9.3190      2.00000
     14      10.9314      2.00000
     15      11.3016      2.00000
     16      12.7502      2.00000
     17      18.0829      0.00000
     18      18.9340      0.00000
     19      20.7978      0.00000
     20      21.8614      0.00000
     21      22.6695      0.00000
     22      22.8471      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8321      2.00000
      2      -7.9743      2.00000
      3      -3.1048      2.00000
      4      -0.7283      2.00000
      5       2.3182      2.00000
      6       2.4732      2.00000
      7       2.8901      2.00000
      8       4.7747      2.00000
      9       5.1099      2.00000
     10       5.8040      2.00000
     11       5.8882      2.00000
     12       7.8042      2.00000
     13       7.8728      2.00000
     14      11.1254      2.00000
     15      14.6027      2.00000
     16      16.1990      2.00000
     17      17.2814      0.19747
     18      17.2892      0.16157
     19      17.4586      0.00015
     20      18.6386      0.00000
     21      22.4962      0.00000
     22      23.2470      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8111      2.00000
      2      -7.4662      2.00000
      3      -5.2573      2.00000
      4      -3.0180      2.00000
      5       1.0313      2.00000
      6       4.0321      2.00000
      7       4.5882      2.00000
      8       5.3717      2.00000
      9       6.2642      2.00000
     10       6.3016      2.00000
     11       7.0706      2.00000
     12       7.1710      2.00000
     13       7.4651      2.00000
     14       9.0826      2.00000
     15      14.0404      2.00000
     16      17.2759      0.22574
     17      17.8342      0.00000
     18      18.0699      0.00000
     19      18.7239      0.00000
     20      22.2206      0.00000
     21      22.4093      0.00000
     22      23.1232      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4769      2.00000
      2      -6.5434      2.00000
      3      -2.9247      2.00000
      4      -1.6781      2.00000
      5      -0.6207      2.00000
      6      -0.3202      2.00000
      7       0.6415      2.00000
      8       1.6884      2.00000
      9       5.1932      2.00000
     10       5.2605      2.00000
     11       6.3443      2.00000
     12       6.9562      2.00000
     13      10.1562      2.00000
     14      11.0626      2.00000
     15      14.8864      2.00000
     16      17.0941      1.82590
     17      19.0608      0.00000
     18      20.3130      0.00000
     19      20.8664      0.00000
     20      22.4287      0.00000
     21      22.5255      0.00000
     22      22.5380      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3640      2.00000
      2      -5.1792      2.00000
      3      -4.5642      2.00000
      4      -3.3843      2.00000
      5      -2.6308      2.00000
      6      -2.5555      2.00000
      7       3.9740      2.00000
      8       4.4948      2.00000
      9       5.3071      2.00000
     10       5.9706      2.00000
     11       7.0182      2.00000
     12       7.1340      2.00000
     13       8.9799      2.00000
     14      12.5765      2.00000
     15      14.9093      2.00000
     16      16.6793      2.00000
     17      17.2888      0.16356
     18      18.3852      0.00000
     19      19.4074      0.00000
     20      21.4318      0.00000
     21      21.6761      0.00000
     22      21.9134      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0470      2.00000
      2      -6.7854      2.00000
      3      -6.4554      2.00000
      4      -4.2961      2.00000
      5       1.3932      2.00000
      6       2.1930      2.00000
      7       4.0434      2.00000
      8       4.7274      2.00000
      9       6.9685      2.00000
     10       7.1991      2.00000
     11       8.3094      2.00000
     12       8.3360      2.00000
     13      11.1993      2.00000
     14      12.2257      2.00000
     15      12.3896      2.00000
     16      13.2891      2.00000
     17      16.7207      2.00000
     18      16.9780      1.99731
     19      18.3892      0.00000
     20      19.4586      0.00000
     21      22.6227      0.00000
     22      22.7327      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2458      2.00000
      2      -6.2260      2.00000
      3      -6.1416      2.00000
      4      -5.1922      2.00000
      5       0.7423      2.00000
      6       3.4121      2.00000
      7       3.6843      2.00000
      8       6.1745      2.00000
      9       6.7822      2.00000
     10       6.9512      2.00000
     11       7.2104      2.00000
     12       8.8733      2.00000
     13      10.9317      2.00000
     14      11.2272      2.00000
     15      12.5459      2.00000
     16      13.8237      2.00000
     17      16.8872      1.99998
     18      17.6676      0.00000
     19      18.3857      0.00000
     20      18.8410      0.00000
     21      21.5057      0.00000
     22      22.4549      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5920      2.00000
      2      -5.5546      2.00000
      3      -5.1922      2.00000
      4      -3.3904      2.00000
      5      -3.3250      2.00000
      6      -1.6446      2.00000
      7       3.8398      2.00000
      8       5.1064      2.00000
      9       5.5451      2.00000
     10       5.6627      2.00000
     11       6.5186      2.00000
     12       8.4140      2.00000
     13       8.6801      2.00000
     14      10.5752      2.00000
     15      15.9471      2.00000
     16      17.6963      0.00000
     17      17.9557      0.00000
     18      18.3817      0.00000
     19      18.6298      0.00000
     20      19.5916      0.00000
     21      21.3003      0.00000
     22      22.0835      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0484      2.00000
      2      -5.5847      2.00000
      3      -2.3068      2.00000
      4      -1.5585      2.00000
      5      -1.5528      2.00000
      6      -0.4365      2.00000
      7       0.4070      2.00000
      8       1.3834      2.00000
      9       3.5053      2.00000
     10       5.9814      2.00000
     11       7.3229      2.00000
     12       7.3391      2.00000
     13      10.3805      2.00000
     14      11.9548      2.00000
     15      15.0210      2.00000
     16      18.2061      0.00000
     17      18.7397      0.00000
     18      20.1475      0.00000
     19      20.4046      0.00000
     20      21.1022      0.00000
     21      21.3326      0.00000
     22      22.0089      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1873      2.00000
      2      -6.8500      2.00000
      3      -4.8955      2.00000
      4      -3.5774      2.00000
      5       1.4969      2.00000
      6       2.6548      2.00000
      7       3.5644      2.00000
      8       5.6534      2.00000
      9       6.3064      2.00000
     10       6.5135      2.00000
     11       7.0323      2.00000
     12       7.9083      2.00000
     13       8.0663      2.00000
     14       9.7882      2.00000
     15      14.7132      2.00000
     16      16.7933      2.00000
     17      17.6401      0.00000
     18      18.1911      0.00000
     19      19.4099      0.00000
     20      21.2984      0.00000
     21      21.3739      0.00000
     22      24.0307      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8437      2.00000
      2      -7.9617      2.00000
      3      -2.3919      2.00000
      4      -1.7741      2.00000
      5       1.6306      2.00000
      6       2.3916      2.00000
      7       3.8079      2.00000
      8       4.6973      2.00000
      9       5.5270      2.00000
     10       5.5584      2.00000
     11       6.5432      2.00000
     12       7.5758      2.00000
     13       8.0844      2.00000
     14      10.8046      2.00000
     15      15.1993      2.00000
     16      16.2059      2.00000
     17      17.2106      0.77402
     18      17.3351      0.04057
     19      17.4520      0.00021
     20      19.0549      0.00000
     21      20.0083      0.00000
     22      21.2571      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3461      2.00000
      2      -5.7487      2.00000
      3      -4.8293      2.00000
      4      -2.9768      2.00000
      5      -1.0080      2.00000
      6      -0.9156      2.00000
      7       2.5392      2.00000
      8       5.7395      2.00000
      9       5.8463      2.00000
     10       5.9957      2.00000
     11       7.5943      2.00000
     12       7.9758      2.00000
     13       9.3917      2.00000
     14       9.7781      2.00000
     15      11.2245      2.00000
     16      13.9007      2.00000
     17      19.1797      0.00000
     18      19.3557      0.00000
     19      19.3859      0.00000
     20      20.7023      0.00000
     21      20.7141      0.00000
     22      21.9226      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4670      2.00000
      2      -6.1683      2.00000
      3      -2.8274      2.00000
      4      -1.7676      2.00000
      5       0.0921      2.00000
      6       0.8051      2.00000
      7       1.8562      2.00000
      8       3.4113      2.00000
      9       3.8125      2.00000
     10       4.3143      2.00000
     11       4.6355      2.00000
     12       7.9803      2.00000
     13       9.5688      2.00000
     14       9.9616      2.00000
     15      15.4439      2.00000
     16      17.6021      0.00000
     17      18.3177      0.00000
     18      18.3474      0.00000
     19      20.4152      0.00000
     20      20.7822      0.00000
     21      21.5540      0.00000
     22      23.3956      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2131      2.00000
      2      -8.1018      2.00000
      3      -0.4977      2.00000
      4       0.5384      2.00000
      5       1.5825      2.00000
      6       1.7082      2.00000
      7       2.8953      2.00000
      8       4.0584      2.00000
      9       4.2909      2.00000
     10       4.7959      2.00000
     11       4.8914      2.00000
     12       7.4654      2.00000
     13       7.5630      2.00000
     14      10.3699      2.00000
     15      15.5844      2.00000
     16      16.2575      2.00000
     17      18.1234      0.00000
     18      18.1317      0.00000
     19      20.1645      0.00000
     20      20.2667      0.00000
     21      21.5678      0.00000
     22      22.5378      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
  9.239  12.264   0.001   0.000   0.000  -0.004  -0.001  -0.001
 12.264  16.277   0.002   0.001   0.001  -0.006  -0.001  -0.002
  0.001   0.002  -3.479  -0.000  -0.000   6.806   0.000   0.000
  0.000   0.001  -0.000  -3.472  -0.002   0.000   6.793   0.004
  0.000   0.001  -0.000  -0.002  -3.478   0.000   0.004   6.803
 -0.004  -0.006   6.806   0.000   0.000 -15.397   0.000   0.000
 -0.001  -0.001   0.000   6.793   0.004   0.000 -15.374  -0.009
 -0.001  -0.002   0.000   0.004   6.803   0.000  -0.009 -15.390
 total augmentation occupancy for first ion, spin component:           1
  8.829  -4.228  -0.024  -0.094  -0.069   0.008  -0.006  -0.007
 -4.228   2.221  -0.003   0.051   0.033  -0.008   0.000   0.003
 -0.024  -0.003   1.716   0.069   0.032   0.163   0.013   0.004
 -0.094   0.051   0.069   1.499  -0.002   0.013   0.102   0.008
 -0.069   0.033   0.032  -0.002   1.784   0.004   0.008   0.168
  0.008  -0.008   0.163   0.013   0.004   0.018   0.001   0.000
 -0.006   0.000   0.013   0.102   0.008   0.001   0.013   0.001
 -0.007   0.003   0.004   0.008   0.168   0.000   0.001   0.018


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


    CHARGE:  cpu time    0.0937: real time    0.0937
    FORLOC:  cpu time    0.0046: real time    0.0046
    FORNL :  cpu time    0.2032: real time    0.2032
    STRESS:  cpu time    0.3590: real time    0.3591
    FORCOR:  cpu time    0.0273: real time    0.0273
    FORHAR:  cpu time    0.0067: real time    0.0067
    MIXING:  cpu time    0.0008: real time    0.0008
    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   149.53378   149.53378   149.53378
  Ewald    -497.64896  -464.96462  -580.34160    -7.05381    -0.45019    51.90170
  Hartree    15.83284    28.08880    26.43956    -4.82428    -7.20105    10.13447
  E(xc)    -126.77824  -126.67465  -126.78356    -0.00129    -0.10612     0.27498
  Local     -19.82732   -58.67354    36.24399    11.62651     7.97908   -53.30838
  n-local   -24.89596   -24.43702   -36.47795     0.46250     2.24809     1.02068
  augment    -3.24352    -3.27690    -3.05416    -0.00872    -0.01773    -0.06424
  Kinetic   520.81642   520.01779   619.55370    -2.78490   -19.32267   -14.41477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.78903    19.61365    85.11376    -2.58400   -16.87059    -4.45556
  in kB     628.36719   893.79522  3878.63997  -117.75321  -768.79380  -203.04032
  external pressure =     1800.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.441E+00 0.595E+01 -.126E+00   -.775E+00 -.730E+01 -.224E+00   0.461E+00 0.131E+01 0.297E+00   0.192E-03 -.193E-03 -.199E-03
   -.441E+00 -.595E+01 0.126E+00   0.775E+00 0.730E+01 0.224E+00   -.461E+00 -.131E+01 -.297E+00   -.192E-03 0.193E-03 0.199E-03
   0.441E+00 0.595E+01 -.126E+00   -.775E+00 -.730E+01 -.224E+00   0.461E+00 0.131E+01 0.297E+00   0.192E-03 -.193E-03 -.199E-03
   -.441E+00 -.595E+01 0.126E+00   0.775E+00 0.730E+01 0.224E+00   -.461E+00 -.131E+01 -.297E+00   -.192E-03 0.193E-03 0.199E-03
   0.441E+00 0.595E+01 -.126E+00   -.775E+00 -.730E+01 -.224E+00   0.461E+00 0.131E+01 0.297E+00   0.192E-03 -.193E-03 -.199E-03
   -.441E+00 -.595E+01 0.126E+00   0.775E+00 0.730E+01 0.224E+00   -.461E+00 -.131E+01 -.297E+00   -.192E-03 0.193E-03 0.199E-03
   0.441E+00 0.595E+01 -.126E+00   -.775E+00 -.730E+01 -.224E+00   0.461E+00 0.131E+01 0.297E+00   0.192E-03 -.193E-03 -.199E-03
   -.441E+00 -.595E+01 0.126E+00   0.775E+00 0.730E+01 0.224E+00   -.461E+00 -.131E+01 -.297E+00   -.192E-03 0.193E-03 0.199E-03
 -----------------------------------------------------------------------------------------------
   -.121E-11 0.301E-11 0.287E-11   0.140E-13 0.124E-13 0.269E-14   0.222E-15 0.444E-15 0.111E-15   0.252E-13 -.919E-13 -.862E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80573     -2.03820     -1.46472         0.127138     -0.037952     -0.052450
      2.18512     -2.48996     -1.63323        -0.127138      0.037952      0.052450
      2.08699     -0.64568      0.45599         0.127138     -0.037952     -0.052450
      3.46638     -1.09744      0.28748        -0.127138      0.037952      0.052450
      1.63943      0.24681     -1.07576         0.127138     -0.037952     -0.052450
      3.01882     -0.20495     -1.24427        -0.127138      0.037952      0.052450
      3.27104     -1.64295     -1.31810         0.127138     -0.037952     -0.052450
      4.65043     -2.09471     -1.48661        -0.127138      0.037952      0.052450
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.19335018 eV

  energy  without entropy=      -50.18567150  energy(sigma->0) =      -50.18951084
 
 d Force = 0.2692530E-03[ 0.279E-03, 0.259E-03]  d Energy = 0.2689821E-03 0.271E-06
 d Force = 0.2953562E-03[ 0.289E-03, 0.302E-03]  d Ewald  = 0.2952988E-03 0.574E-07


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


    POTLOK:  cpu time    0.0282: real time    0.0282


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000269  1 .order   -0.000269   -0.000259   -0.000279
  (g-gl).g = 0.797E-02      g.g   = 0.804E-02  gl.gl    = 0.260E-02
 g(Force)  = 0.804E-02   g(Stress)= 0.000E+00 ortho     =-0.225E-03
 gamma     =   3.06474
 trial     =   0.03529
 opt step  =   0.14117  (harmonic =   0.14117) maximal distance =0.00204760
 next E    =   -50.194277   (d E  =  -0.00120)


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


    WAVPRE:  cpu time    0.0065: real time    0.0065
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0282: real time    0.0282
     LOOP+:  cpu time    3.1201: real time    3.1220


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


    POTLOK:  cpu time    0.0299: real time    0.0299
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.9219: real time    0.9246
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0753: real time    0.0753
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.0327: real time    1.0354

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.9470347E-03  (-0.4176692E-02)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7871652 magnetization 

 Broyden mixing:
  rms(total) = 0.36819E-02    rms(broyden)= 0.36775E-02
  rms(prec ) = 0.69394E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95365811
  -Hartree energ DENC   =       -70.34980681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51466865
  PAW double counting   =      3700.39562833    -3706.04471184
  entropy T*S    EENTRO =        -0.00821252
  eigenvalues    EBANDS =       123.51571514
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19429785 eV

  energy without entropy =      -50.18608533  energy(sigma->0) =      -50.19019159


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0356
    SETDIJ:  cpu time    0.0039: real time    0.0039
     EDDAV:  cpu time    0.8114: real time    0.8119
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0550: real time    0.0550
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.9075: real time    0.9080

 eigenvalue-minimisations  :  1922
 total energy-change (2. order) :-0.3566354E-04  (-0.5144189E-04)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7871505 magnetization 

 Broyden mixing:
  rms(total) = 0.20471E-02    rms(broyden)= 0.20468E-02
  rms(prec ) = 0.39069E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9229
  1.9229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95365811
  -Hartree energ DENC   =       -70.36273850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51584735
  PAW double counting   =      3700.90026273    -3706.54998213
  entropy T*S    EENTRO =        -0.00819112
  eigenvalues    EBANDS =       123.52804696
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19433351 eV

  energy without entropy =      -50.18614239  energy(sigma->0) =      -50.19023795


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0300: real time    0.0301
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.6437: real time    0.6437
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7335: real time    0.7336

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.5806043E-05  (-0.1782001E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7871103 magnetization 

 Broyden mixing:
  rms(total) = 0.35402E-03    rms(broyden)= 0.35397E-03
  rms(prec ) = 0.56037E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5857
  0.9336  2.2377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95365811
  -Hartree energ DENC   =       -70.37942613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51737329
  PAW double counting   =      3701.32663975    -3706.97705432
  entropy T*S    EENTRO =        -0.00816578
  eigenvalues    EBANDS =       123.54388428
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19432771 eV

  energy without entropy =      -50.18616193  energy(sigma->0) =      -50.19024482


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0301: real time    0.0301
    SETDIJ:  cpu time    0.0041: real time    0.0041
     EDDAV:  cpu time    0.5764: real time    0.5765
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6113: real time    0.6114

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.1503847E-06  (-0.1533291E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7871103 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95365811
  -Hartree energ DENC   =       -70.37962037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51739145
  PAW double counting   =      3701.39883344    -3707.04921644
  entropy T*S    EENTRO =        -0.00816669
  eigenvalues    EBANDS =       123.54402955
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19432786 eV

  energy without entropy =      -50.18616117  energy(sigma->0) =      -50.19024451


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9965       2 -41.9965       3 -41.9965       4 -41.9965       5 -41.9965
       6 -41.9965       7 -41.9965       8 -41.9965
 
 
 
 E-fermi :  17.1781     XC(G=0): -14.8100     alpha+bet :-22.8049

 Fermi energy:        17.1780843038

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0329      2.00000
      2      -5.7256      2.00000
      3      -1.7487      2.00000
      4      -1.6353      2.00000
      5       1.5347      2.00000
      6       2.1232      2.00000
      7       2.8975      2.00000
      8       3.3159      2.00000
      9       4.2379      2.00000
     10       6.8572      2.00000
     11       7.1659      2.00000
     12       7.2855      2.00000
     13       8.4827      2.00000
     14       8.6833      2.00000
     15      12.5164      2.00000
     16      17.5700      0.00000
     17      18.0993      0.00000
     18      18.6628      0.00000
     19      18.9349      0.00000
     20      19.5880      0.00000
     21      20.5595      0.00000
     22      20.6150      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1479      2.00000
      2      -4.3700      2.00000
      3      -3.9349      2.00000
      4      -1.4717      2.00000
      5       0.4193      2.00000
      6       1.3947      2.00000
      7       2.2452      2.00000
      8       2.4936      2.00000
      9       4.5260      2.00000
     10       4.6111      2.00000
     11       5.4508      2.00000
     12       6.0496      2.00000
     13       6.2432      2.00000
     14      11.4182      2.00000
     15      14.3590      2.00000
     16      14.8007      2.00000
     17      18.8882      0.00000
     18      19.5766      0.00000
     19      21.3938      0.00000
     20      23.1502      0.00000
     21      23.3345      0.00000
     22      23.4946      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3816      2.00000
      2      -5.2190      2.00000
      3      -3.8528      2.00000
      4      -2.7444      2.00000
      5      -0.0052      2.00000
      6       0.0440      2.00000
      7       2.4755      2.00000
      8       3.8619      2.00000
      9       4.5339      2.00000
     10       4.6118      2.00000
     11       5.9854      2.00000
     12       8.4986      2.00000
     13       9.0098      2.00000
     14       9.4909      2.00000
     15      13.6053      2.00000
     16      15.8196      2.00000
     17      16.6655      2.00000
     18      17.7730      0.00000
     19      21.0676      0.00000
     20      22.4835      0.00000
     21      23.3813      0.00000
     22      23.6864      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7776      2.00000
      2      -5.2268      2.00000
      3      -3.6983      2.00000
      4      -1.6177      2.00000
      5       0.2082      2.00000
      6       2.2484      2.00000
      7       4.0483      2.00000
      8       4.3239      2.00000
      9       4.7611      2.00000
     10       4.8766      2.00000
     11       7.7978      2.00000
     12       8.5554      2.00000
     13       9.6444      2.00000
     14      10.4456      2.00000
     15      13.1048      2.00000
     16      15.6014      2.00000
     17      16.4465      2.00000
     18      18.5225      0.00000
     19      18.6805      0.00000
     20      19.2721      0.00000
     21      19.5245      0.00000
     22      21.4776      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8682      2.00000
      2      -6.0414      2.00000
      3      -4.8990      2.00000
      4      -0.9218      2.00000
      5      -0.4256      2.00000
      6       1.8584      2.00000
      7       2.2533      2.00000
      8       5.5998      2.00000
      9       6.0849      2.00000
     10       6.7716      2.00000
     11       6.9887      2.00000
     12       7.3055      2.00000
     13       8.3781      2.00000
     14      10.6131      2.00000
     15      14.8363      2.00000
     16      17.6075      0.00000
     17      17.8466      0.00000
     18      18.3015      0.00000
     19      19.1947      0.00000
     20      20.9607      0.00000
     21      21.2389      0.00000
     22      22.6821      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5690      2.00000
      2      -4.9156      2.00000
      3      -2.7861      2.00000
      4      -2.4739      2.00000
      5      -1.1246      2.00000
      6       1.6370      2.00000
      7       2.1479      2.00000
      8       2.7473      2.00000
      9       3.9022      2.00000
     10       3.9361      2.00000
     11       5.4285      2.00000
     12       5.5358      2.00000
     13       8.6502      2.00000
     14       9.1118      2.00000
     15      16.8861      1.99996
     16      19.9361      0.00000
     17      20.1256      0.00000
     18      20.9913      0.00000
     19      21.6836      0.00000
     20      22.0673      0.00000
     21      22.7524      0.00000
     22      22.9694      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8996      2.00000
      2      -6.0905      2.00000
      3      -5.3013      2.00000
      4      -0.7480      2.00000
      5      -0.4918      2.00000
      6      -0.3770      2.00000
      7       1.8466      2.00000
      8       2.4954      2.00000
      9       3.2240      2.00000
     10       4.6241      2.00000
     11       7.2080      2.00000
     12       7.6919      2.00000
     13       8.0124      2.00000
     14      12.0552      2.00000
     15      15.7572      2.00000
     16      16.3850      2.00000
     17      19.5595      0.00000
     18      20.0391      0.00000
     19      20.6350      0.00000
     20      22.0609      0.00000
     21      23.7433      0.00000
     22      24.2944      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0444      2.00000
      2      -7.5043      2.00000
      3      -3.7952      2.00000
      4      -1.8136      2.00000
      5      -0.3567      2.00000
      6       0.1821      2.00000
      7       2.2623      2.00000
      8       4.1870      2.00000
      9       6.0871      2.00000
     10       8.1990      2.00000
     11       8.7419      2.00000
     12      10.2971      2.00000
     13      10.4077      2.00000
     14      11.8249      2.00000
     15      13.1664      2.00000
     16      14.3515      2.00000
     17      16.9448      1.99903
     18      17.2200      0.55312
     19      17.5231      0.00000
     20      20.6165      0.00000
     21      22.2776      0.00000
     22      23.0156      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1122      2.00000
      2      -7.3153      2.00000
      3      -3.4032      2.00000
      4      -2.8675      2.00000
      5      -0.2471      2.00000
      6      -0.1060      2.00000
      7       3.0654      2.00000
      8       5.4468      2.00000
      9       6.0443      2.00000
     10       7.0021      2.00000
     11       8.7420      2.00000
     12      10.3003      2.00000
     13      10.6204      2.00000
     14      10.8955      2.00000
     15      13.6964      2.00000
     16      14.0504      2.00000
     17      16.9966      1.98973
     18      17.9108      0.00000
     19      18.4202      0.00000
     20      19.7370      0.00000
     21      21.7112      0.00000
     22      22.8439      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6340      2.00000
      2      -6.0974      2.00000
      3      -5.6061      2.00000
      4      -1.6518      2.00000
      5      -0.8135      2.00000
      6       0.8378      2.00000
      7       2.5766      2.00000
      8       3.0005      2.00000
      9       3.2603      2.00000
     10       3.4444      2.00000
     11       7.2834      2.00000
     12       7.4844      2.00000
     13       8.7710      2.00000
     14      10.8734      2.00000
     15      15.6165      2.00000
     16      17.8864      0.00000
     17      19.6005      0.00000
     18      20.0591      0.00000
     19      20.6191      0.00000
     20      21.1602      0.00000
     21      21.8258      0.00000
     22      22.5566      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7579      2.00000
      2      -4.2808      2.00000
      3      -2.4238      2.00000
      4      -2.2896      2.00000
      5      -1.0464      2.00000
      6       0.4484      2.00000
      7       0.6528      2.00000
      8       2.5106      2.00000
      9       3.4240      2.00000
     10       5.5973      2.00000
     11       5.5975      2.00000
     12       5.7956      2.00000
     13       9.0487      2.00000
     14       9.6280      2.00000
     15      18.2526      0.00000
     16      18.9565      0.00000
     17      20.3789      0.00000
     18      20.5799      0.00000
     19      20.9408      0.00000
     20      22.0131      0.00000
     21      22.4683      0.00000
     22      23.2257      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9942      2.00000
      2      -5.9172      2.00000
      3      -4.0857      2.00000
      4      -1.6596      2.00000
      5      -1.0735      2.00000
      6       1.8124      2.00000
      7       2.8101      2.00000
      8       4.6730      2.00000
      9       5.6189      2.00000
     10       6.6646      2.00000
     11       7.0762      2.00000
     12       8.1438      2.00000
     13       8.9837      2.00000
     14      11.4257      2.00000
     15      16.3425      2.00000
     16      16.4816      2.00000
     17      17.7612      0.00000
     18      17.9463      0.00000
     19      19.9677      0.00000
     20      20.1681      0.00000
     21      20.9228      0.00000
     22      21.9152      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7819      2.00000
      2      -5.2202      2.00000
      3      -3.4529      2.00000
      4      -1.6210      2.00000
      5      -0.3143      2.00000
      6       1.5918      2.00000
      7       3.8573      2.00000
      8       4.7277      2.00000
      9       5.0468      2.00000
     10       6.1452      2.00000
     11       7.5809      2.00000
     12       8.3978      2.00000
     13       9.8791      2.00000
     14      10.1080      2.00000
     15      13.3403      2.00000
     16      15.5582      2.00000
     17      16.5255      2.00000
     18      18.2947      0.00000
     19      18.3263      0.00000
     20      18.7266      0.00000
     21      19.3565      0.00000
     22      21.5782      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3271      2.00000
      2      -5.4162      2.00000
      3      -3.4791      2.00000
      4      -3.1667      2.00000
      5       0.4371      2.00000
      6       0.8001      2.00000
      7       1.1149      2.00000
      8       3.4904      2.00000
      9       3.6431      2.00000
     10       6.0079      2.00000
     11       7.4276      2.00000
     12       8.5935      2.00000
     13       8.6624      2.00000
     14       8.7016      2.00000
     15      13.6629      2.00000
     16      15.9365      2.00000
     17      16.3653      2.00000
     18      17.9677      0.00000
     19      21.1431      0.00000
     20      21.3110      0.00000
     21      22.7366      0.00000
     22      22.8613      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2680      2.00000
      2      -3.8101      2.00000
      3      -3.5367      2.00000
      4      -1.8023      2.00000
      5      -0.1768      2.00000
      6       0.9774      2.00000
      7       1.9499      2.00000
      8       2.6096      2.00000
      9       2.9191      2.00000
     10       5.5365      2.00000
     11       6.2582      2.00000
     12       6.3697      2.00000
     13       7.8500      2.00000
     14       9.5234      2.00000
     15      14.7386      2.00000
     16      15.3886      2.00000
     17      19.7589      0.00000
     18      21.0799      0.00000
     19      21.4726      0.00000
     20      21.6230      0.00000
     21      21.9469      0.00000
     22      23.7147      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0938      2.00000
      2      -5.3112      2.00000
      3      -2.2244      2.00000
      4      -1.4744      2.00000
      5       1.2430      2.00000
      6       2.3797      2.00000
      7       2.6588      2.00000
      8       3.0801      2.00000
      9       4.8157      2.00000
     10       6.0628      2.00000
     11       6.2631      2.00000
     12       6.7330      2.00000
     13       9.7654      2.00000
     14      10.2502      2.00000
     15      13.5449      2.00000
     16      16.2524      2.00000
     17      17.2369      0.40538
     18      17.7777      0.00000
     19      19.6109      0.00000
     20      19.6623      0.00000
     21      21.0287      0.00000
     22      21.5314      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0286      2.00000
      2      -8.4045      2.00000
      3      -0.9480      2.00000
      4       1.1415      2.00000
      5       1.7886      2.00000
      6       2.2201      2.00000
      7       2.3659      2.00000
      8       3.9991      2.00000
      9       4.1980      2.00000
     10       5.4435      2.00000
     11       5.8125      2.00000
     12       6.2874      2.00000
     13       8.1671      2.00000
     14       8.7992      2.00000
     15      13.5756      2.00000
     16      18.7189      0.00000
     17      18.9148      0.00000
     18      18.9921      0.00000
     19      20.1444      0.00000
     20      20.2925      0.00000
     21      20.8534      0.00000
     22      20.9416      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1017      2.00000
      2      -6.7828      2.00000
      3      -3.2129      2.00000
      4      -1.0766      2.00000
      5      -0.6456      2.00000
      6       2.2897      2.00000
      7       2.6690      2.00000
      8       2.9469      2.00000
      9       3.2215      2.00000
     10       4.8199      2.00000
     11       4.9395      2.00000
     12       6.2714      2.00000
     13       7.9949      2.00000
     14      13.1546      2.00000
     15      14.7585      2.00000
     16      15.6920      2.00000
     17      16.9097      1.99985
     18      17.9555      0.00000
     19      21.2405      0.00000
     20      21.9975      0.00000
     21      23.5960      0.00000
     22      23.8639      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5119      2.00000
      2      -5.4530      2.00000
      3      -4.2038      2.00000
      4      -3.9821      2.00000
      5      -1.6137      2.00000
      6       0.2664      2.00000
      7       3.1656      2.00000
      8       4.0829      2.00000
      9       5.7009      2.00000
     10       6.3372      2.00000
     11       7.0661      2.00000
     12       8.4617      2.00000
     13       9.3237      2.00000
     14      10.9402      2.00000
     15      11.2998      2.00000
     16      12.7514      2.00000
     17      18.0855      0.00000
     18      18.9364      0.00000
     19      20.7932      0.00000
     20      21.8483      0.00000
     21      22.6783      0.00000
     22      22.8453      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8307      2.00000
      2      -7.9725      2.00000
      3      -3.1019      2.00000
      4      -0.7240      2.00000
      5       2.3132      2.00000
      6       2.4785      2.00000
      7       2.8883      2.00000
      8       4.7738      2.00000
      9       5.1217      2.00000
     10       5.8092      2.00000
     11       5.8798      2.00000
     12       7.7951      2.00000
     13       7.8657      2.00000
     14      11.1461      2.00000
     15      14.5977      2.00000
     16      16.2106      2.00000
     17      17.2400      0.38089
     18      17.2823      0.14044
     19      17.4655      0.00005
     20      18.6315      0.00000
     21      22.4958      0.00000
     22      23.2506      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8099      2.00000
      2      -7.4642      2.00000
      3      -5.2550      2.00000
      4      -3.0167      2.00000
      5       1.0336      2.00000
      6       4.0286      2.00000
      7       4.5828      2.00000
      8       5.3768      2.00000
      9       6.2672      2.00000
     10       6.3128      2.00000
     11       7.0689      2.00000
     12       7.1599      2.00000
     13       7.4664      2.00000
     14       9.0904      2.00000
     15      14.0307      2.00000
     16      17.2868      0.12432
     17      17.8173      0.00000
     18      18.0876      0.00000
     19      18.7182      0.00000
     20      22.2023      0.00000
     21      22.4044      0.00000
     22      23.1270      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4751      2.00000
      2      -6.5407      2.00000
      3      -2.9262      2.00000
      4      -1.6751      2.00000
      5      -0.6153      2.00000
      6      -0.3238      2.00000
      7       0.6380      2.00000
      8       1.6927      2.00000
      9       5.1962      2.00000
     10       5.2579      2.00000
     11       6.3489      2.00000
     12       6.9528      2.00000
     13      10.1536      2.00000
     14      11.0560      2.00000
     15      14.8858      2.00000
     16      17.0996      1.73303
     17      19.0695      0.00000
     18      20.3201      0.00000
     19      20.8587      0.00000
     20      22.4282      0.00000
     21      22.5432      0.00000
     22      22.5769      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3612      2.00000
      2      -5.1775      2.00000
      3      -4.5580      2.00000
      4      -3.3814      2.00000
      5      -2.6383      2.00000
      6      -2.5574      2.00000
      7       3.9774      2.00000
      8       4.4978      2.00000
      9       5.3068      2.00000
     10       5.9731      2.00000
     11       7.0193      2.00000
     12       7.1309      2.00000
     13       8.9737      2.00000
     14      12.5733      2.00000
     15      14.9100      2.00000
     16      16.6894      2.00000
     17      17.3000      0.08464
     18      18.3789      0.00000
     19      19.4055      0.00000
     20      21.4283      0.00000
     21      21.6886      0.00000
     22      21.9139      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0456      2.00000
      2      -6.7833      2.00000
      3      -6.4531      2.00000
      4      -4.2942      2.00000
      5       1.3918      2.00000
      6       2.1919      2.00000
      7       4.0493      2.00000
      8       4.7300      2.00000
      9       6.9582      2.00000
     10       7.2031      2.00000
     11       8.3046      2.00000
     12       8.3291      2.00000
     13      11.2101      2.00000
     14      12.2297      2.00000
     15      12.3971      2.00000
     16      13.3107      2.00000
     17      16.7126      2.00000
     18      16.9686      1.99695
     19      18.3768      0.00000
     20      19.4391      0.00000
     21      22.6200      0.00000
     22      22.7332      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2440      2.00000
      2      -6.2245      2.00000
      3      -6.1404      2.00000
      4      -5.1894      2.00000
      5       0.7420      2.00000
      6       3.4091      2.00000
      7       3.6918      2.00000
      8       6.1705      2.00000
      9       6.7723      2.00000
     10       6.9557      2.00000
     11       7.2146      2.00000
     12       8.8637      2.00000
     13      10.9364      2.00000
     14      11.2313      2.00000
     15      12.5599      2.00000
     16      13.8433      2.00000
     17      16.8818      1.99997
     18      17.6584      0.00000
     19      18.3650      0.00000
     20      18.8267      0.00000
     21      21.5098      0.00000
     22      22.4610      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5879      2.00000
      2      -5.5517      2.00000
      3      -5.1899      2.00000
      4      -3.3888      2.00000
      5      -3.3279      2.00000
      6      -1.6486      2.00000
      7       3.8398      2.00000
      8       5.1090      2.00000
      9       5.5497      2.00000
     10       5.6716      2.00000
     11       6.5154      2.00000
     12       8.4123      2.00000
     13       8.6689      2.00000
     14      10.5715      2.00000
     15      15.9570      2.00000
     16      17.6966      0.00000
     17      17.9519      0.00000
     18      18.3859      0.00000
     19      18.6421      0.00000
     20      19.5882      0.00000
     21      21.3113      0.00000
     22      22.0829      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0466      2.00000
      2      -5.5813      2.00000
      3      -2.3110      2.00000
      4      -1.5557      2.00000
      5      -1.5537      2.00000
      6      -0.4320      2.00000
      7       0.4094      2.00000
      8       1.3828      2.00000
      9       3.5074      2.00000
     10       5.9826      2.00000
     11       7.3213      2.00000
     12       7.3354      2.00000
     13      10.3756      2.00000
     14      11.9585      2.00000
     15      15.0109      2.00000
     16      18.2140      0.00000
     17      18.7435      0.00000
     18      20.1632      0.00000
     19      20.4007      0.00000
     20      21.1072      0.00000
     21      21.3515      0.00000
     22      21.9951      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1856      2.00000
      2      -6.8486      2.00000
      3      -4.8941      2.00000
      4      -3.5743      2.00000
      5       1.4990      2.00000
      6       2.6549      2.00000
      7       3.5617      2.00000
      8       5.6575      2.00000
      9       6.3035      2.00000
     10       6.5168      2.00000
     11       7.0277      2.00000
     12       7.9124      2.00000
     13       8.0618      2.00000
     14       9.8025      2.00000
     15      14.6915      2.00000
     16      16.7768      2.00000
     17      17.6536      0.00000
     18      18.2104      0.00000
     19      19.3980      0.00000
     20      21.2969      0.00000
     21      21.3763      0.00000
     22      24.0424      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8421      2.00000
      2      -7.9603      2.00000
      3      -2.3898      2.00000
      4      -1.7695      2.00000
      5       1.6286      2.00000
      6       2.3987      2.00000
      7       3.8031      2.00000
      8       4.7069      2.00000
      9       5.5247      2.00000
     10       5.5483      2.00000
     11       6.5520      2.00000
     12       7.5637      2.00000
     13       8.0827      2.00000
     14      10.8232      2.00000
     15      15.1719      2.00000
     16      16.2124      2.00000
     17      17.2189      0.56369
     18      17.3328      0.02872
     19      17.4389      0.00023
     20      19.0460      0.00000
     21      20.0071      0.00000
     22      21.2694      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3441      2.00000
      2      -5.7472      2.00000
      3      -4.8266      2.00000
      4      -2.9695      2.00000
      5      -1.0160      2.00000
      6      -0.9169      2.00000
      7       2.5429      2.00000
      8       5.7350      2.00000
      9       5.8399      2.00000
     10       5.9981      2.00000
     11       7.5904      2.00000
     12       7.9793      2.00000
     13       9.3951      2.00000
     14       9.7813      2.00000
     15      11.2269      2.00000
     16      13.9097      2.00000
     17      19.1751      0.00000
     18      19.3524      0.00000
     19      19.3890      0.00000
     20      20.7017      0.00000
     21      20.7094      0.00000
     22      21.9208      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4655      2.00000
      2      -6.1660      2.00000
      3      -2.8242      2.00000
      4      -1.7646      2.00000
      5       0.0898      2.00000
      6       0.8047      2.00000
      7       1.8553      2.00000
      8       3.4110      2.00000
      9       3.8132      2.00000
     10       4.3113      2.00000
     11       4.6397      2.00000
     12       7.9761      2.00000
     13       9.5639      2.00000
     14       9.9658      2.00000
     15      15.4508      2.00000
     16      17.6060      0.00000
     17      18.3308      0.00000
     18      18.3337      0.00000
     19      20.4154      0.00000
     20      20.7802      0.00000
     21      21.5748      0.00000
     22      23.3792      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2117      2.00000
      2      -8.1003      2.00000
      3      -0.4962      2.00000
      4       0.5434      2.00000
      5       1.5870      2.00000
      6       1.7131      2.00000
      7       2.9023      2.00000
      8       4.0605      2.00000
      9       4.2842      2.00000
     10       4.7910      2.00000
     11       4.8834      2.00000
     12       7.4670      2.00000
     13       7.5570      2.00000
     14      10.3889      2.00000
     15      15.5471      2.00000
     16      16.2421      2.00000
     17      18.1258      0.00000
     18      18.1276      0.00000
     19      20.1593      0.00000
     20      20.2872      0.00000
     21      21.5756      0.00000
     22      22.5556      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
  9.239  12.264   0.001   0.000   0.000  -0.004  -0.001  -0.001
 12.264  16.277   0.002   0.001   0.001  -0.005  -0.001  -0.001
  0.001   0.002  -3.479  -0.000  -0.000   6.806   0.000   0.000
  0.000   0.001  -0.000  -3.472  -0.002   0.000   6.793   0.004
  0.000   0.001  -0.000  -0.002  -3.478   0.000   0.004   6.803
 -0.004  -0.005   6.806   0.000   0.000 -15.397   0.000   0.000
 -0.001  -0.001   0.000   6.793   0.004   0.000 -15.374  -0.009
 -0.001  -0.001   0.000   0.004   6.803   0.000  -0.009 -15.390
 total augmentation occupancy for first ion, spin component:           1
  8.830  -4.228  -0.026  -0.093  -0.070   0.007  -0.006  -0.007
 -4.228   2.221  -0.001   0.051   0.033  -0.008  -0.000   0.003
 -0.026  -0.001   1.716   0.069   0.033   0.163   0.013   0.004
 -0.093   0.051   0.069   1.498  -0.003   0.013   0.102   0.008
 -0.070   0.033   0.033  -0.003   1.785   0.004   0.008   0.169
  0.007  -0.008   0.163   0.013   0.004   0.018   0.001   0.000
 -0.006  -0.000   0.013   0.102   0.008   0.001   0.013   0.001
 -0.007   0.003   0.004   0.008   0.169   0.000   0.001   0.018


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


    CHARGE:  cpu time    0.0560: real time    0.0560
    FORLOC:  cpu time    0.0028: real time    0.0028
    FORNL :  cpu time    0.1986: real time    0.1988
    STRESS:  cpu time    0.3030: real time    0.3030
    FORCOR:  cpu time    0.0277: real time    0.0278
    FORHAR:  cpu time    0.0066: real time    0.0066
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -496.48307  -465.29171  -581.18121    -7.08166    -0.86801    51.46985
  Hartree    16.01551    28.00321    26.36092    -4.84914    -7.28114    10.05137
  E(xc)    -126.77927  -126.67950  -126.78862    -0.00154    -0.10961     0.27319
  Local     -20.90246   -58.31785    36.99486    11.69299     8.39396   -52.86429
  n-local   -24.88625   -24.44198   -36.58100     0.46315     2.22365     1.04504
  augment    -3.24780    -3.27880    -3.05474    -0.00890    -0.01697    -0.06401
  Kinetic   520.57503   519.87949   620.06631    -2.85706   -18.97759   -14.52776
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.82546    19.40664    85.35031    -2.64215   -16.63571    -4.61661
  in kB     630.02697   884.36192  3889.41957  -120.40285  -758.09039  -210.37926
  external pressure =     1801.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.487E+00 0.584E+01 -.110E+00   -.814E+00 -.715E+01 -.218E+00   0.455E+00 0.129E+01 0.253E+00   0.591E-03 -.258E-03 -.440E-03
   -.487E+00 -.584E+01 0.110E+00   0.814E+00 0.715E+01 0.218E+00   -.455E+00 -.129E+01 -.253E+00   -.591E-03 0.258E-03 0.440E-03
   0.487E+00 0.584E+01 -.110E+00   -.814E+00 -.715E+01 -.218E+00   0.455E+00 0.129E+01 0.253E+00   0.591E-03 -.258E-03 -.440E-03
   -.487E+00 -.584E+01 0.110E+00   0.814E+00 0.715E+01 0.218E+00   -.455E+00 -.129E+01 -.253E+00   -.591E-03 0.258E-03 0.440E-03
   0.487E+00 0.584E+01 -.110E+00   -.814E+00 -.715E+01 -.218E+00   0.455E+00 0.129E+01 0.253E+00   0.591E-03 -.258E-03 -.440E-03
   -.487E+00 -.584E+01 0.110E+00   0.814E+00 0.715E+01 0.218E+00   -.455E+00 -.129E+01 -.253E+00   -.591E-03 0.258E-03 0.440E-03
   0.487E+00 0.584E+01 -.110E+00   -.814E+00 -.715E+01 -.218E+00   0.455E+00 0.129E+01 0.253E+00   0.591E-03 -.258E-03 -.440E-03
   -.487E+00 -.584E+01 0.110E+00   0.814E+00 0.715E+01 0.218E+00   -.455E+00 -.129E+01 -.253E+00   -.591E-03 0.258E-03 0.440E-03
 -----------------------------------------------------------------------------------------------
   0.189E-12 0.238E-12 -.711E-13   0.422E-14 -.355E-14 -.971E-15   0.167E-15 0.666E-15 0.555E-16   -.865E-14 0.345E-13 0.355E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80592     -2.03819     -1.46625         0.129291     -0.018575     -0.076188
      2.18493     -2.48997     -1.63169        -0.129291      0.018575      0.076188
      2.08718     -0.64567      0.45446         0.129291     -0.018575     -0.076188
      3.46618     -1.09745      0.28902        -0.129291      0.018575      0.076188
      1.63962      0.24682     -1.07730         0.129291     -0.018575     -0.076188
      3.01863     -0.20496     -1.24274        -0.129291      0.018575      0.076188
      3.27124     -1.64293     -1.31963         0.129291     -0.018575     -0.076188
      4.65024     -2.09472     -1.48507        -0.129291      0.018575      0.076188
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.19432786 eV

  energy  without entropy=      -50.18616117  energy(sigma->0) =      -50.19024451
 
 d Force = 0.9859463E-03[ 0.113E-02, 0.838E-03]  d Energy = 0.9776755E-03 0.827E-05
 d Force = 0.8110238E-03[ 0.756E-03, 0.866E-03]  d Ewald  = 0.8094890E-03 0.153E-05


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


    POTLOK:  cpu time    0.0299: real time    0.0299


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




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


    WAVPRE:  cpu time    0.0070: real time    0.0070
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0262: real time    0.0262
     LOOP+:  cpu time    3.9509: real time    3.9545


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


    POTLOK:  cpu time    0.0300: real time    0.0300
    SETDIJ:  cpu time    0.0039: real time    0.0039
     EDDAV:  cpu time    0.7091: real time    0.7091
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0534: real time    0.0534
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7980: real time    0.7980

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2875349E-02  (-0.1668955E-01)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7888353 magnetization 

 Broyden mixing:
  rms(total) = 0.82118E-02    rms(broyden)= 0.82036E-02
  rms(prec ) = 0.16018E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95499421
  -Hartree energ DENC   =       -70.35743566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.51687105
  PAW double counting   =      3701.56458744    -3707.21491643
  entropy T*S    EENTRO =        -0.00829224
  eigenvalues    EBANDS =       123.52089768
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19720306 eV

  energy without entropy =      -50.18891082  energy(sigma->0) =      -50.19305694


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0463
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    0.8220: real time    0.8221
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0520: real time    0.0520
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.9281: real time    0.9282

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1117581E-03  (-0.2060114E-03)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7887720 magnetization 

 Broyden mixing:
  rms(total) = 0.44732E-02    rms(broyden)= 0.44728E-02
  rms(prec ) = 0.87585E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9364
  1.9364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95499421
  -Hartree energ DENC   =       -70.39556833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.52015724
  PAW double counting   =      3702.71787895    -3708.36999544
  entropy T*S    EENTRO =        -0.00825398
  eigenvalues    EBANDS =       123.55738164
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19731482 eV

  energy without entropy =      -50.18906083  energy(sigma->0) =      -50.19318782


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.6359: real time    0.6360
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0543: real time    0.0543
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7239: real time    0.7240

 eigenvalue-minimisations  :  1652
 total energy-change (2. order) : 0.3241650E-04  (-0.8998729E-05)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7886510 magnetization 

 Broyden mixing:
  rms(total) = 0.72855E-03    rms(broyden)= 0.72845E-03
  rms(prec ) = 0.11531E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5538
  0.9421  2.1654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95499421
  -Hartree energ DENC   =       -70.44090345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.52410591
  PAW double counting   =      3703.75330407    -3709.40730771
  entropy T*S    EENTRO =        -0.00820720
  eigenvalues    EBANDS =       123.60064088
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19728240 eV

  energy without entropy =      -50.18907520  energy(sigma->0) =      -50.19317880


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0302: real time    0.0302
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    1.0558: real time    1.0563
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.0907: real time    1.0912

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.7095807E-06  (-0.8029985E-06)
 number of electron      31.9999996 magnetization 
 augmentation part        0.7886510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95499421
  -Hartree energ DENC   =       -70.44092786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.52411434
  PAW double counting   =      3703.94370315    -3709.59761240
  entropy T*S    EENTRO =        -0.00820883
  eigenvalues    EBANDS =       123.60056338
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19728311 eV

  energy without entropy =      -50.18907428  energy(sigma->0) =      -50.19317869


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9911       2 -41.9911       3 -41.9911       4 -41.9911       5 -41.9911
       6 -41.9911       7 -41.9911       8 -41.9911
 
 
 
 E-fermi :  17.1410     XC(G=0): -14.8089     alpha+bet :-22.8049

 Fermi energy:        17.1409759884

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0297      2.00000
      2      -5.7220      2.00000
      3      -1.7373      2.00000
      4      -1.6307      2.00000
      5       1.5415      2.00000
      6       2.1373      2.00000
      7       2.8832      2.00000
      8       3.3068      2.00000
      9       4.2607      2.00000
     10       6.8460      2.00000
     11       7.1528      2.00000
     12       7.2688      2.00000
     13       8.4948      2.00000
     14       8.7082      2.00000
     15      12.4985      2.00000
     16      17.5677      0.00000
     17      18.0917      0.00000
     18      18.6946      0.00000
     19      18.8547      0.00000
     20      19.6317      0.00000
     21      20.5860      0.00000
     22      20.5892      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1444      2.00000
      2      -4.3635      2.00000
      3      -3.9299      2.00000
      4      -1.4687      2.00000
      5       0.4373      2.00000
      6       1.3877      2.00000
      7       2.2291      2.00000
      8       2.5009      2.00000
      9       4.5038      2.00000
     10       4.6148      2.00000
     11       5.4525      2.00000
     12       6.0709      2.00000
     13       6.2403      2.00000
     14      11.4071      2.00000
     15      14.3781      2.00000
     16      14.8137      2.00000
     17      18.8730      0.00000
     18      19.6144      0.00000
     19      21.3779      0.00000
     20      23.1309      0.00000
     21      23.3376      0.00000
     22      23.4777      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3780      2.00000
      2      -5.2136      2.00000
      3      -3.8452      2.00000
      4      -2.7388      2.00000
      5      -0.0125      2.00000
      6       0.0530      2.00000
      7       2.4598      2.00000
      8       3.8494      2.00000
      9       4.5514      2.00000
     10       4.6144      2.00000
     11       5.9815      2.00000
     12       8.5071      2.00000
     13       9.0212      2.00000
     14       9.4887      2.00000
     15      13.5967      2.00000
     16      15.7743      2.00000
     17      16.7237      2.00000
     18      17.7930      0.00000
     19      21.0597      0.00000
     20      22.5189      0.00000
     21      23.3796      0.00000
     22      23.6514      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7743      2.00000
      2      -5.2233      2.00000
      3      -3.6934      2.00000
      4      -1.6073      2.00000
      5       0.2231      2.00000
      6       2.2361      2.00000
      7       4.0500      2.00000
      8       4.3351      2.00000
      9       4.7543      2.00000
     10       4.8623      2.00000
     11       7.7942      2.00000
     12       8.5568      2.00000
     13       9.6787      2.00000
     14      10.4393      2.00000
     15      13.0932      2.00000
     16      15.6247      2.00000
     17      16.4376      2.00000
     18      18.5355      0.00000
     19      18.5968      0.00000
     20      19.2842      0.00000
     21      19.5176      0.00000
     22      21.4813      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8650      2.00000
      2      -6.0370      2.00000
      3      -4.8938      2.00000
      4      -0.9104      2.00000
      5      -0.4252      2.00000
      6       1.8438      2.00000
      7       2.2754      2.00000
      8       5.5910      2.00000
      9       6.0613      2.00000
     10       6.7723      2.00000
     11       6.9894      2.00000
     12       7.3280      2.00000
     13       8.3721      2.00000
     14      10.6439      2.00000
     15      14.8163      2.00000
     16      17.6307      0.00000
     17      17.8837      0.00000
     18      18.2432      0.00000
     19      19.2005      0.00000
     20      20.9363      0.00000
     21      21.2448      0.00000
     22      22.6837      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5654      2.00000
      2      -4.9049      2.00000
      3      -2.7937      2.00000
      4      -2.4685      2.00000
      5      -1.1181      2.00000
      6       1.6366      2.00000
      7       2.1301      2.00000
      8       2.7432      2.00000
      9       3.9201      2.00000
     10       3.9516      2.00000
     11       5.4554      2.00000
     12       5.5314      2.00000
     13       8.6404      2.00000
     14       9.0812      2.00000
     15      16.8967      1.99945
     16      19.9528      0.00000
     17      20.1487      0.00000
     18      21.0089      0.00000
     19      21.6518      0.00000
     20      22.0784      0.00000
     21      22.7377      0.00000
     22      22.9676      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8949      2.00000
      2      -6.0863      2.00000
      3      -5.2946      2.00000
      4      -0.7422      2.00000
      5      -0.5056      2.00000
      6      -0.3821      2.00000
      7       1.8584      2.00000
      8       2.5097      2.00000
      9       3.2261      2.00000
     10       4.6268      2.00000
     11       7.2073      2.00000
     12       7.6757      2.00000
     13       8.0151      2.00000
     14      12.0497      2.00000
     15      15.7705      2.00000
     16      16.3920      2.00000
     17      19.5810      0.00000
     18      20.0318      0.00000
     19      20.6219      0.00000
     20      22.0485      0.00000
     21      23.7207      0.00000
     22      24.3051      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0409      2.00000
      2      -7.5003      2.00000
      3      -3.7906      2.00000
      4      -1.8037      2.00000
      5      -0.3567      2.00000
      6       0.1931      2.00000
      7       2.2582      2.00000
      8       4.1807      2.00000
      9       6.0697      2.00000
     10       8.1971      2.00000
     11       8.7306      2.00000
     12      10.2978      2.00000
     13      10.4252      2.00000
     14      11.8597      2.00000
     15      13.1865      2.00000
     16      14.4034      2.00000
     17      16.9181      1.99838
     18      17.1694      0.68772
     19      17.5072      0.00000
     20      20.5608      0.00000
     21      22.3093      0.00000
     22      22.9975      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1084      2.00000
      2      -7.3118      2.00000
      3      -3.4021      2.00000
      4      -2.8582      2.00000
      5      -0.2319      2.00000
      6      -0.1049      2.00000
      7       3.0579      2.00000
      8       5.4268      2.00000
      9       6.0270      2.00000
     10       7.0220      2.00000
     11       8.7361      2.00000
     12      10.3136      2.00000
     13      10.6130      2.00000
     14      10.9145      2.00000
     15      13.7279      2.00000
     16      14.0916      2.00000
     17      16.9852      1.97243
     18      17.8697      0.00000
     19      18.3954      0.00000
     20      19.7025      0.00000
     21      21.7286      0.00000
     22      22.8499      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6296      2.00000
      2      -6.0929      2.00000
      3      -5.5993      2.00000
      4      -1.6568      2.00000
      5      -0.8111      2.00000
      6       0.8246      2.00000
      7       2.5902      2.00000
      8       3.0137      2.00000
      9       3.2700      2.00000
     10       3.4449      2.00000
     11       7.2615      2.00000
     12       7.4965      2.00000
     13       8.7681      2.00000
     14      10.8589      2.00000
     15      15.6288      2.00000
     16      17.9063      0.00000
     17      19.5941      0.00000
     18      20.0882      0.00000
     19      20.6130      0.00000
     20      21.1640      0.00000
     21      21.8058      0.00000
     22      22.5560      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7542      2.00000
      2      -4.2676      2.00000
      3      -2.4187      2.00000
      4      -2.3041      2.00000
      5      -1.0401      2.00000
      6       0.4538      2.00000
      7       0.6488      2.00000
      8       2.5185      2.00000
      9       3.4270      2.00000
     10       5.6042      2.00000
     11       5.6048      2.00000
     12       5.7964      2.00000
     13       9.0423      2.00000
     14       9.6061      2.00000
     15      18.2767      0.00000
     16      18.9410      0.00000
     17      20.4050      0.00000
     18      20.5567      0.00000
     19      20.9583      0.00000
     20      22.0037      0.00000
     21      22.4621      0.00000
     22      23.2724      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9908      2.00000
      2      -5.9133      2.00000
      3      -4.0828      2.00000
      4      -1.6479      2.00000
      5      -1.0665      2.00000
      6       1.8007      2.00000
      7       2.8232      2.00000
      8       4.6687      2.00000
      9       5.6059      2.00000
     10       6.6667      2.00000
     11       7.0858      2.00000
     12       8.1352      2.00000
     13       8.9819      2.00000
     14      11.4750      2.00000
     15      16.2696      2.00000
     16      16.4463      2.00000
     17      17.7969      0.00000
     18      17.9783      0.00000
     19      19.9425      0.00000
     20      20.1804      0.00000
     21      20.9603      0.00000
     22      21.9195      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7785      2.00000
      2      -5.2179      2.00000
      3      -3.4486      2.00000
      4      -1.6089      2.00000
      5      -0.2995      2.00000
      6       1.5863      2.00000
      7       3.8591      2.00000
      8       4.7126      2.00000
      9       5.0418      2.00000
     10       6.1362      2.00000
     11       7.6052      2.00000
     12       8.3927      2.00000
     13       9.9068      2.00000
     14      10.1039      2.00000
     15      13.3071      2.00000
     16      15.5752      2.00000
     17      16.5226      2.00000
     18      18.2905      0.00000
     19      18.3397      0.00000
     20      18.7474      0.00000
     21      19.2962      0.00000
     22      21.5757      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3232      2.00000
      2      -5.4111      2.00000
      3      -3.4713      2.00000
      4      -3.1635      2.00000
      5       0.4519      2.00000
      6       0.7885      2.00000
      7       1.1121      2.00000
      8       3.4988      2.00000
      9       3.6268      2.00000
     10       6.0077      2.00000
     11       7.4077      2.00000
     12       8.6007      2.00000
     13       8.6717      2.00000
     14       8.7200      2.00000
     15      13.6569      2.00000
     16      15.9186      2.00000
     17      16.3945      2.00000
     18      17.9930      0.00000
     19      21.1323      0.00000
     20      21.3209      0.00000
     21      22.7193      0.00000
     22      22.8472      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2645      2.00000
      2      -3.8046      2.00000
      3      -3.5266      2.00000
      4      -1.8041      2.00000
      5      -0.1654      2.00000
      6       0.9724      2.00000
      7       1.9465      2.00000
      8       2.6083      2.00000
      9       2.9151      2.00000
     10       5.5411      2.00000
     11       6.2619      2.00000
     12       6.3754      2.00000
     13       7.8487      2.00000
     14       9.5046      2.00000
     15      14.7522      2.00000
     16      15.4166      2.00000
     17      19.7494      0.00000
     18      21.0585      0.00000
     19      21.4343      0.00000
     20      21.6255      0.00000
     21      22.0019      0.00000
     22      23.7039      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0906      2.00000
      2      -5.3084      2.00000
      3      -2.2135      2.00000
      4      -1.4709      2.00000
      5       1.2506      2.00000
      6       2.3929      2.00000
      7       2.6714      2.00000
      8       3.0674      2.00000
      9       4.8117      2.00000
     10       6.0599      2.00000
     11       6.2529      2.00000
     12       6.7247      2.00000
     13       9.7593      2.00000
     14      10.2894      2.00000
     15      13.5300      2.00000
     16      16.2504      2.00000
     17      17.1468      0.93489
     18      17.7692      0.00000
     19      19.6572      0.00000
     20      19.7111      0.00000
     21      20.9966      0.00000
     22      21.5536      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0252      2.00000
      2      -8.4006      2.00000
      3      -0.9412      2.00000
      4       1.1489      2.00000
      5       1.8027      2.00000
      6       2.2294      2.00000
      7       2.3749      2.00000
      8       3.9919      2.00000
      9       4.1798      2.00000
     10       5.4454      2.00000
     11       5.8046      2.00000
     12       6.2834      2.00000
     13       8.1751      2.00000
     14       8.8181      2.00000
     15      13.5385      2.00000
     16      18.6644      0.00000
     17      18.9033      0.00000
     18      18.9837      0.00000
     19      20.1561      0.00000
     20      20.3279      0.00000
     21      20.8541      0.00000
     22      20.9694      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0977      2.00000
      2      -6.7782      2.00000
      3      -3.2075      2.00000
      4      -1.0653      2.00000
      5      -0.6451      2.00000
      6       2.2823      2.00000
      7       2.6590      2.00000
      8       2.9472      2.00000
      9       3.2298      2.00000
     10       4.8187      2.00000
     11       4.9347      2.00000
     12       6.2785      2.00000
     13       7.9941      2.00000
     14      13.1718      2.00000
     15      14.7388      2.00000
     16      15.7038      2.00000
     17      16.9271      1.99751
     18      17.9550      0.00000
     19      21.2382      0.00000
     20      22.0040      0.00000
     21      23.5929      0.00000
     22      23.8716      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5083      2.00000
      2      -5.4476      2.00000
      3      -4.1961      2.00000
      4      -3.9721      2.00000
      5      -1.6207      2.00000
      6       0.2569      2.00000
      7       3.1686      2.00000
      8       4.0835      2.00000
      9       5.6943      2.00000
     10       6.3488      2.00000
     11       7.0604      2.00000
     12       8.4551      2.00000
     13       9.3338      2.00000
     14      10.9579      2.00000
     15      11.2975      2.00000
     16      12.7538      2.00000
     17      18.0904      0.00000
     18      18.9432      0.00000
     19      20.7846      0.00000
     20      21.8240      0.00000
     21      22.6969      0.00000
     22      22.8424      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8274      2.00000
      2      -7.9683      2.00000
      3      -3.0951      2.00000
      4      -0.7151      2.00000
      5       2.3043      2.00000
      6       2.4903      2.00000
      7       2.8846      2.00000
      8       4.7728      2.00000
      9       5.1456      2.00000
     10       5.8194      2.00000
     11       5.8635      2.00000
     12       7.7787      2.00000
     13       7.8527      2.00000
     14      11.1888      2.00000
     15      14.5875      2.00000
     16      16.2349      2.00000
     17      17.1593      0.79506
     18      17.2684      0.07155
     19      17.4796      0.00000
     20      18.6178      0.00000
     21      22.4964      0.00000
     22      23.2593      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8067      2.00000
      2      -7.4594      2.00000
      3      -5.2496      2.00000
      4      -3.0133      2.00000
      5       1.0383      2.00000
      6       4.0228      2.00000
      7       4.5735      2.00000
      8       5.3872      2.00000
      9       6.2736      2.00000
     10       6.3366      2.00000
     11       7.0646      2.00000
     12       7.1387      2.00000
     13       7.4704      2.00000
     14       9.1078      2.00000
     15      14.0117      2.00000
     16      17.3093      0.01732
     17      17.7850      0.00000
     18      18.1242      0.00000
     19      18.7066      0.00000
     20      22.1660      0.00000
     21      22.3953      0.00000
     22      23.1361      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4711      2.00000
      2      -6.5340      2.00000
      3      -2.9295      2.00000
      4      -1.6683      2.00000
      5      -0.6032      2.00000
      6      -0.3299      2.00000
      7       0.6314      2.00000
      8       1.7017      2.00000
      9       5.2029      2.00000
     10       5.2541      2.00000
     11       6.3579      2.00000
     12       6.9478      2.00000
     13      10.1489      2.00000
     14      11.0431      2.00000
     15      14.8878      2.00000
     16      17.1101      1.33732
     17      19.0870      0.00000
     18      20.3348      0.00000
     19      20.8444      0.00000
     20      22.4271      0.00000
     21      22.5793      0.00000
     22      22.6516      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3545      2.00000
      2      -5.1735      2.00000
      3      -4.5452      2.00000
      4      -3.3751      2.00000
      5      -2.6519      2.00000
      6      -2.5616      2.00000
      7       3.9846      2.00000
      8       4.5042      2.00000
      9       5.3072      2.00000
     10       5.9797      2.00000
     11       7.0214      2.00000
     12       7.1261      2.00000
     13       8.9618      2.00000
     14      12.5654      2.00000
     15      14.9163      2.00000
     16      16.7102      2.00000
     17      17.3233      0.00992
     18      18.3658      0.00000
     19      19.4020      0.00000
     20      21.4225      0.00000
     21      21.7138      0.00000
     22      21.9148      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0423      2.00000
      2      -6.7783      2.00000
      3      -6.4481      2.00000
      4      -4.2899      2.00000
      5       1.3901      2.00000
      6       2.1896      2.00000
      7       4.0619      2.00000
      8       4.7353      2.00000
      9       6.9380      2.00000
     10       7.2109      2.00000
     11       8.2965      2.00000
     12       8.3173      2.00000
     13      11.2325      2.00000
     14      12.2391      2.00000
     15      12.4132      2.00000
     16      13.3546      2.00000
     17      16.6963      2.00000
     18      16.9506      1.99289
     19      18.3523      0.00000
     20      19.4015      0.00000
     21      22.6154      0.00000
     22      22.7339      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2396      2.00000
      2      -6.2210      2.00000
      3      -6.1372      2.00000
      4      -5.1829      2.00000
      5       0.7412      2.00000
      6       3.4040      2.00000
      7       3.7076      2.00000
      8       6.1638      2.00000
      9       6.7531      2.00000
     10       6.9654      2.00000
     11       7.2230      2.00000
     12       8.8462      2.00000
     13      10.9469      2.00000
     14      11.2409      2.00000
     15      12.5889      2.00000
     16      13.8834      2.00000
     17      16.8716      1.99986
     18      17.6396      0.00000
     19      18.3251      0.00000
     20      18.7991      0.00000
     21      21.5178      0.00000
     22      22.4739      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5780      2.00000
      2      -5.5454      2.00000
      3      -5.1846      2.00000
      4      -3.3848      2.00000
      5      -3.3347      2.00000
      6      -1.6557      2.00000
      7       3.8405      2.00000
      8       5.1146      2.00000
      9       5.5591      2.00000
     10       5.6894      2.00000
     11       6.5105      2.00000
     12       8.4106      2.00000
     13       8.6478      2.00000
     14      10.5649      2.00000
     15      15.9774      2.00000
     16      17.6994      0.00000
     17      17.9441      0.00000
     18      18.3952      0.00000
     19      18.6669      0.00000
     20      19.5818      0.00000
     21      21.3342      0.00000
     22      22.0817      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0420      2.00000
      2      -5.5742      2.00000
      3      -2.3181      2.00000
      4      -1.5557      2.00000
      5      -1.5492      2.00000
      6      -0.4224      2.00000
      7       0.4145      2.00000
      8       1.3827      2.00000
      9       3.5120      2.00000
     10       5.9845      2.00000
     11       7.3198      2.00000
     12       7.3295      2.00000
     13      10.3665      2.00000
     14      11.9653      2.00000
     15      14.9952      2.00000
     16      18.2310      0.00000
     17      18.7511      0.00000
     18      20.1949      0.00000
     19      20.3930      0.00000
     20      21.1178      0.00000
     21      21.3879      0.00000
     22      21.9688      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1816      2.00000
      2      -6.8451      2.00000
      3      -4.8905      2.00000
      4      -3.5676      2.00000
      5       1.5049      2.00000
      6       2.6551      2.00000
      7       3.5561      2.00000
      8       5.6659      2.00000
      9       6.2980      2.00000
     10       6.5250      2.00000
     11       7.0180      2.00000
     12       7.9226      2.00000
     13       8.0544      2.00000
     14       9.8328      2.00000
     15      14.6490      2.00000
     16      16.7451      2.00000
     17      17.6818      0.00000
     18      18.2497      0.00000
     19      19.3746      0.00000
     20      21.2955      0.00000
     21      21.3815      0.00000
     22      24.0660      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8384      2.00000
      2      -7.9569      2.00000
      3      -2.3850      2.00000
      4      -1.7591      2.00000
      5       1.6240      2.00000
      6       2.4134      2.00000
      7       3.7943      2.00000
      8       4.7269      2.00000
      9       5.5211      2.00000
     10       5.5289      2.00000
     11       6.5704      2.00000
     12       7.5405      2.00000
     13       8.0808      2.00000
     14      10.8617      2.00000
     15      15.1184      2.00000
     16      16.2261      2.00000
     17      17.2363      0.17766
     18      17.3287      0.00792
     19      17.4129      0.00012
     20      19.0280      0.00000
     21      20.0061      0.00000
     22      21.2944      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3396      2.00000
      2      -5.7433      2.00000
      3      -4.8200      2.00000
      4      -2.9546      2.00000
      5      -1.0307      2.00000
      6      -0.9199      2.00000
      7       2.5500      2.00000
      8       5.7275      2.00000
      9       5.8286      2.00000
     10       6.0033      2.00000
     11       7.5842      2.00000
     12       7.9863      2.00000
     13       9.4028      2.00000
     14       9.7881      2.00000
     15      11.2328      2.00000
     16      13.9274      2.00000
     17      19.1680      0.00000
     18      19.3458      0.00000
     19      19.3951      0.00000
     20      20.7013      0.00000
     21      20.7014      0.00000
     22      21.9190      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4617      2.00000
      2      -6.1608      2.00000
      3      -2.8172      2.00000
      4      -1.7573      2.00000
      5       0.0866      2.00000
      6       0.8039      2.00000
      7       1.8532      2.00000
      8       3.4111      2.00000
      9       3.8147      2.00000
     10       4.3058      2.00000
     11       4.6490      2.00000
     12       7.9693      2.00000
     13       9.5554      2.00000
     14       9.9749      2.00000
     15      15.4650      2.00000
     16      17.6138      0.00000
     17      18.3090      0.00000
     18      18.3575      0.00000
     19      20.4159      0.00000
     20      20.7763      0.00000
     21      21.6163      0.00000
     22      23.3492      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2082      2.00000
      2      -8.0966      2.00000
      3      -0.4925      2.00000
      4       0.5539      2.00000
      5       1.5973      2.00000
      6       1.7243      2.00000
      7       2.9163      2.00000
      8       4.0645      2.00000
      9       4.2707      2.00000
     10       4.7810      2.00000
     11       4.8686      2.00000
     12       7.4713      2.00000
     13       7.5468      2.00000
     14      10.4288      2.00000
     15      15.4740      2.00000
     16      16.2113      2.00000
     17      18.1143      0.00000
     18      18.1381      0.00000
     19      20.1480      0.00000
     20      20.3290      0.00000
     21      21.5919      0.00000
     22      22.5934      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
  9.239  12.264   0.001   0.000   0.000  -0.004  -0.001  -0.001
 12.264  16.277   0.002   0.000   0.001  -0.005  -0.001  -0.001
  0.001   0.002  -3.479  -0.000  -0.000   6.805   0.000   0.000
  0.000   0.000  -0.000  -3.471  -0.002   0.000   6.792   0.004
  0.000   0.001  -0.000  -0.002  -3.477   0.000   0.004   6.802
 -0.004  -0.005   6.805   0.000   0.000 -15.395   0.000   0.000
 -0.001  -0.001   0.000   6.792   0.004   0.000 -15.372  -0.008
 -0.001  -0.001   0.000   0.004   6.802   0.000  -0.008 -15.389
 total augmentation occupancy for first ion, spin component:           1
  8.833  -4.228  -0.031  -0.092  -0.070   0.006  -0.005  -0.007
 -4.228   2.218   0.003   0.052   0.034  -0.007  -0.000   0.002
 -0.031   0.003   1.717   0.070   0.033   0.163   0.013   0.004
 -0.092   0.052   0.070   1.499  -0.003   0.013   0.102   0.008
 -0.070   0.034   0.033  -0.003   1.787   0.004   0.008   0.169
  0.006  -0.007   0.163   0.013   0.004   0.018   0.001   0.000
 -0.005  -0.000   0.013   0.102   0.008   0.001   0.013   0.001
 -0.007   0.002   0.004   0.008   0.169   0.000   0.001   0.018


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


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.0032: real time    0.0032
    FORNL :  cpu time    0.1504: real time    0.1504
    STRESS:  cpu time    0.3744: real time    0.3746
    FORCOR:  cpu time    0.0353: real time    0.0353
    FORHAR:  cpu time    0.0064: real time    0.0064
    MIXING:  cpu time    0.0008: real time    0.0008
    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   149.53378   149.53378   149.53378
  Ewald    -494.16844  -465.96393  -582.82496    -7.13304    -1.71163    50.60704
  Hartree    16.37814    27.83735    26.22573    -4.91801    -7.45193     9.88240
  E(xc)    -126.78395  -126.69180  -126.80098    -0.00231    -0.11696     0.26953
  Local     -22.97843   -57.62398    38.43547    11.85723     9.24677   -51.99549
  n-local   -24.92180   -24.49234   -36.86671     0.48356     2.19210     1.09695
  augment    -3.25960    -3.28528    -3.05838    -0.00941    -0.01556    -0.06336
  Kinetic   520.12533   519.50862   621.29219    -3.05903   -18.41649   -14.74681
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.92501    18.82242    85.93614    -2.78101   -16.27371    -4.94974
  in kB     634.56381   857.73905  3916.11583  -126.73096  -741.59390  -225.56003
  external pressure =     1802.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.607E+00 0.563E+01 -.830E-01   -.894E+00 -.684E+01 -.213E+00   0.441E+00 0.125E+01 0.171E+00   0.141E-02 -.507E-04 -.545E-03
   -.607E+00 -.563E+01 0.830E-01   0.894E+00 0.684E+01 0.213E+00   -.441E+00 -.125E+01 -.171E+00   -.141E-02 0.507E-04 0.545E-03
   0.607E+00 0.563E+01 -.830E-01   -.894E+00 -.684E+01 -.213E+00   0.441E+00 0.125E+01 0.171E+00   0.141E-02 -.507E-04 -.545E-03
   -.607E+00 -.563E+01 0.830E-01   0.894E+00 0.684E+01 0.213E+00   -.441E+00 -.125E+01 -.171E+00   -.141E-02 0.507E-04 0.545E-03
   0.607E+00 0.563E+01 -.830E-01   -.894E+00 -.684E+01 -.213E+00   0.441E+00 0.125E+01 0.171E+00   0.141E-02 -.507E-04 -.545E-03
   -.607E+00 -.563E+01 0.830E-01   0.894E+00 0.684E+01 0.213E+00   -.441E+00 -.125E+01 -.171E+00   -.141E-02 0.507E-04 0.545E-03
   0.607E+00 0.563E+01 -.830E-01   -.894E+00 -.684E+01 -.213E+00   0.441E+00 0.125E+01 0.171E+00   0.141E-02 -.507E-04 -.545E-03
   -.607E+00 -.563E+01 0.830E-01   0.894E+00 0.684E+01 0.213E+00   -.441E+00 -.125E+01 -.171E+00   -.141E-02 0.507E-04 0.545E-03
 -----------------------------------------------------------------------------------------------
   -.138E-11 0.222E-11 0.153E-11   0.999E-15 0.444E-14 -.333E-14   0.555E-16 0.666E-15 0.278E-16   0.191E-13 -.412E-13 -.389E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80631     -2.03817     -1.46933         0.155252      0.038940     -0.125804
      2.18454     -2.49000     -1.62862        -0.155252     -0.038940      0.125804
      2.08757     -0.64565      0.45139         0.155252      0.038940     -0.125804
      3.46580     -1.09748      0.29209        -0.155252     -0.038940      0.125804
      1.64001      0.24685     -1.08037         0.155252      0.038940     -0.125804
      3.01824     -0.20498     -1.23967        -0.155252     -0.038940      0.125804
      3.27162     -1.64291     -1.32270         0.155252      0.038940     -0.125804
      4.64985     -2.09474     -1.48200        -0.155252     -0.038940      0.125804
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.19728311 eV

  energy  without entropy=      -50.18907428  energy(sigma->0) =      -50.19317869
 
 d Force = 0.2923791E-02[ 0.358E-02, 0.227E-02]  d Energy = 0.2955250E-02-0.315E-04
 d Force = 0.1348054E-02[ 0.118E-02, 0.151E-02]  d Ewald  = 0.1336093E-02 0.120E-04


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


    POTLOK:  cpu time    0.0274: real time    0.0274


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




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


    WAVPRE:  cpu time    0.0065: real time    0.0065
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0334: real time    0.0335
     LOOP+:  cpu time    4.2484: real time    4.2495


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


    POTLOK:  cpu time    0.0437: real time    0.0437
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.6828: real time    0.6831
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0747: real time    0.0747
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.8062: real time    0.8065

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.8461425E-02  (-0.6663921E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.7925720 magnetization 

 Broyden mixing:
  rms(total) = 0.16985E-01    rms(broyden)= 0.16970E-01
  rms(prec ) = 0.34008E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95703054
  -Hartree energ DENC   =       -70.39735390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.52305527
  PAW double counting   =      3704.33414572    -3709.98794290
  entropy T*S    EENTRO =        -0.00681671
  eigenvalues    EBANDS =       123.55011993
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.20574382 eV

  energy without entropy =      -50.19892711  energy(sigma->0) =      -50.20233547


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0478
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    1.2906: real time    1.2929
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.1119: real time    0.1119
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.4603: real time    1.4628

 eigenvalue-minimisations  :  1914
 total energy-change (2. order) :-0.3362713E-03  (-0.8157840E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.7925133 magnetization 

 Broyden mixing:
  rms(total) = 0.92839E-02    rms(broyden)= 0.92831E-02
  rms(prec ) = 0.18581E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9603
  1.9603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95703054
  -Hartree energ DENC   =       -70.48145072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.53031960
  PAW double counting   =      3706.91904597    -3712.57674111
  entropy T*S    EENTRO =        -0.00694256
  eigenvalues    EBANDS =       123.63063995
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.20608010 eV

  energy without entropy =      -50.19913753  energy(sigma->0) =      -50.20260881


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0554: real time    0.0554
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    1.2291: real time    1.2297
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.1229: real time    0.1230
    MIXING:  cpu time    0.0012: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.4179: real time    1.4185

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1659587E-03  (-0.4372287E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.7923007 magnetization 

 Broyden mixing:
  rms(total) = 0.13435E-02    rms(broyden)= 0.13433E-02
  rms(prec ) = 0.21617E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5307
  0.9394  2.1219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95703054
  -Hartree energ DENC   =       -70.58566234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.53941197
  PAW double counting   =      3709.25015253    -3714.91224983
  entropy T*S    EENTRO =        -0.00708694
  eigenvalues    EBANDS =       123.73047171
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.20591414 eV

  energy without entropy =      -50.19882720  energy(sigma->0) =      -50.20237067


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0621: real time    0.0621
    SETDIJ:  cpu time    0.0066: real time    0.0066
     EDDAV:  cpu time    1.2276: real time    1.2303
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.1051: real time    0.1053
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.4037: real time    1.4067

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.3226058E-05  (-0.3838663E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.7923137 magnetization 

 Broyden mixing:
  rms(total) = 0.10125E-02    rms(broyden)= 0.10125E-02
  rms(prec ) = 0.15493E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7555
  1.1227  2.3074  1.8364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95703054
  -Hartree energ DENC   =       -70.58537391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.53940362
  PAW double counting   =      3709.68481355    -3715.34668817
  entropy T*S    EENTRO =        -0.00708022
  eigenvalues    EBANDS =       123.72995899
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.20591736 eV

  energy without entropy =      -50.19883715  energy(sigma->0) =      -50.20237725


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0585: real time    0.0586
    SETDIJ:  cpu time    0.0069: real time    0.0069
     EDDAV:  cpu time    0.9216: real time    0.9244
       DOS:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.9892: real time    0.9921

 eigenvalue-minimisations  :  1036
 total energy-change (2. order) : 0.2054257E-06  (-0.1069845E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.7923137 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95703054
  -Hartree energ DENC   =       -70.58871588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.53971216
  PAW double counting   =      3710.59183237    -3716.25352805
  entropy T*S    EENTRO =        -0.00707375
  eigenvalues    EBANDS =       123.73280724
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.20591716 eV

  energy without entropy =      -50.19884341  energy(sigma->0) =      -50.20238028


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9786       2 -41.9786       3 -41.9786       4 -41.9786       5 -41.9786
       6 -41.9786       7 -41.9786       8 -41.9786
 
 
 
 E-fermi :  17.0558     XC(G=0): -14.8064     alpha+bet :-22.8049

 Fermi energy:        17.0557875076

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0229      2.00000
      2      -5.7147      2.00000
      3      -1.7135      2.00000
      4      -1.6214      2.00000
      5       1.5556      2.00000
      6       2.1643      2.00000
      7       2.8558      2.00000
      8       3.2896      2.00000
      9       4.3071      2.00000
     10       6.8254      2.00000
     11       7.1274      2.00000
     12       7.2348      2.00000
     13       8.5229      2.00000
     14       8.7607      2.00000
     15      12.4645      2.00000
     16      17.5650      0.00000
     17      18.0771      0.00000
     18      18.6989      0.00000
     19      18.7570      0.00000
     20      19.7213      0.00000
     21      20.5382      0.00000
     22      20.6390      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1370      2.00000
      2      -4.3506      2.00000
      3      -3.9197      2.00000
      4      -1.4618      2.00000
      5       0.4728      2.00000
      6       1.3752      2.00000
      7       2.1976      2.00000
      8       2.5163      2.00000
      9       4.4611      2.00000
     10       4.6227      2.00000
     11       5.4578      2.00000
     12       6.1146      2.00000
     13       6.2364      2.00000
     14      11.3816      2.00000
     15      14.4220      2.00000
     16      14.8394      2.00000
     17      18.8400      0.00000
     18      19.6906      0.00000
     19      21.3488      0.00000
     20      23.0872      0.00000
     21      23.3437      0.00000
     22      23.4548      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3703      2.00000
      2      -5.2028      2.00000
      3      -3.8299      2.00000
      4      -2.7279      2.00000
      5      -0.0258      2.00000
      6       0.0724      2.00000
      7       2.4299      2.00000
      8       3.8257      2.00000
      9       4.5874      2.00000
     10       4.6212      2.00000
     11       5.9742      2.00000
     12       8.5241      2.00000
     13       9.0437      2.00000
     14       9.4873      2.00000
     15      13.5778      2.00000
     16      15.6834      2.00000
     17      16.8409      1.99762
     18      17.8359      0.00000
     19      21.0458      0.00000
     20      22.5900      0.00000
     21      23.3742      0.00000
     22      23.5853      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7674      2.00000
      2      -5.2161      2.00000
      3      -3.6832      2.00000
      4      -1.5856      2.00000
      5       0.2521      2.00000
      6       2.2124      2.00000
      7       4.0537      2.00000
      8       4.3598      2.00000
      9       4.7426      2.00000
     10       4.8351      2.00000
     11       7.7867      2.00000
     12       8.5594      2.00000
     13       9.7491      2.00000
     14      10.4308      2.00000
     15      13.0718      2.00000
     16      15.6710      2.00000
     17      16.4213      2.00000
     18      18.4336      0.00000
     19      18.5598      0.00000
     20      19.3028      0.00000
     21      19.5058      0.00000
     22      21.4968      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8582      2.00000
      2      -6.0279      2.00000
      3      -4.8833      2.00000
      4      -0.8866      2.00000
      5      -0.4240      2.00000
      6       1.8158      2.00000
      7       2.3200      2.00000
      8       5.5702      2.00000
      9       6.0158      2.00000
     10       6.7791      2.00000
     11       6.9907      2.00000
     12       7.3745      2.00000
     13       8.3619      2.00000
     14      10.7079      2.00000
     15      14.7781      2.00000
     16      17.6757      0.00000
     17      17.9594      0.00000
     18      18.1272      0.00000
     19      19.2102      0.00000
     20      20.8873      0.00000
     21      21.2599      0.00000
     22      22.6886      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5580      2.00000
      2      -4.8836      2.00000
      3      -2.8076      2.00000
      4      -2.4575      2.00000
      5      -1.1048      2.00000
      6       1.6370      2.00000
      7       2.0958      2.00000
      8       2.7358      2.00000
      9       3.9572      2.00000
     10       3.9812      2.00000
     11       5.5090      2.00000
     12       5.5246      2.00000
     13       8.6232      2.00000
     14       9.0216      2.00000
     15      16.9212      1.94309
     16      19.9847      0.00000
     17      20.1938      0.00000
     18      21.0431      0.00000
     19      21.5926      0.00000
     20      22.0898      0.00000
     21      22.7070      0.00000
     22      22.9676      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8851      2.00000
      2      -6.0777      2.00000
      3      -5.2811      2.00000
      4      -0.7311      2.00000
      5      -0.5317      2.00000
      6      -0.3912      2.00000
      7       1.8832      2.00000
      8       2.5399      2.00000
      9       3.2303      2.00000
     10       4.6341      2.00000
     11       7.2074      2.00000
     12       7.6453      2.00000
     13       8.0201      2.00000
     14      12.0370      2.00000
     15      15.7963      2.00000
     16      16.4129      2.00000
     17      19.6138      0.00000
     18      20.0195      0.00000
     19      20.6053      0.00000
     20      22.0246      0.00000
     21      23.6744      0.00000
     22      24.3286      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0336      2.00000
      2      -7.4919      2.00000
      3      -3.7815      2.00000
      4      -1.7848      2.00000
      5      -0.3555      2.00000
      6       0.2164      2.00000
      7       2.2515      2.00000
      8       4.1691      2.00000
      9       6.0362      2.00000
     10       8.1957      2.00000
     11       8.7083      2.00000
     12      10.3026      2.00000
     13      10.4607      2.00000
     14      11.9291      2.00000
     15      13.2265      2.00000
     16      14.5072      2.00000
     17      16.8668      1.99247
     18      17.0695      0.84607
     19      17.4769      0.00000
     20      20.4508      0.00000
     21      22.3720      0.00000
     22      22.9624      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1005      2.00000
      2      -7.3044      2.00000
      3      -3.3996      2.00000
      4      -2.8399      2.00000
      5      -0.2011      2.00000
      6      -0.1017      2.00000
      7       3.0445      2.00000
      8       5.3886      2.00000
      9       5.9936      2.00000
     10       7.0632      2.00000
     11       8.7245      2.00000
     12      10.3406      2.00000
     13      10.6023      2.00000
     14      10.9524      2.00000
     15      13.7915      2.00000
     16      14.1737      2.00000
     17      16.9642      1.80481
     18      17.7892      0.00000
     19      18.3457      0.00000
     20      19.6335      0.00000
     21      21.7601      0.00000
     22      22.8636      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6205      2.00000
      2      -6.0837      2.00000
      3      -5.5855      2.00000
      4      -1.6657      2.00000
      5      -0.8059      2.00000
      6       0.7993      2.00000
      7       2.6179      2.00000
      8       3.0415      2.00000
      9       3.2892      2.00000
     10       3.4476      2.00000
     11       7.2194      2.00000
     12       7.5200      2.00000
     13       8.7633      2.00000
     14      10.8332      2.00000
     15      15.6524      2.00000
     16      17.9469      0.00000
     17      19.5851      0.00000
     18      20.1412      0.00000
     19      20.6006      0.00000
     20      21.1712      0.00000
     21      21.7713      0.00000
     22      22.5547      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7464      2.00000
      2      -4.2414      2.00000
      3      -2.4082      2.00000
      4      -2.3318      2.00000
      5      -1.0273      2.00000
      6       0.4657      2.00000
      7       0.6415      2.00000
      8       2.5338      2.00000
      9       3.4330      2.00000
     10       5.6178      2.00000
     11       5.6214      2.00000
     12       5.8001      2.00000
     13       9.0312      2.00000
     14       9.5649      2.00000
     15      18.3259      0.00000
     16      18.9147      0.00000
     17      20.4539      0.00000
     18      20.5122      0.00000
     19      20.9917      0.00000
     20      21.9858      0.00000
     21      22.4513      0.00000
     22      23.3573      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9835      2.00000
      2      -5.9054      2.00000
      3      -4.0770      2.00000
      4      -1.6232      2.00000
      5      -1.0525      2.00000
      6       1.7787      2.00000
      7       2.8504      2.00000
      8       4.6608      2.00000
      9       5.5779      2.00000
     10       6.6710      2.00000
     11       7.1091      2.00000
     12       8.1199      2.00000
     13       8.9811      2.00000
     14      11.5769      2.00000
     15      16.1242      2.00000
     16      16.3774      2.00000
     17      17.8693      0.00000
     18      18.0423      0.00000
     19      19.8933      0.00000
     20      20.2063      0.00000
     21      21.0342      0.00000
     22      21.9304      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7714      2.00000
      2      -5.2128      2.00000
      3      -3.4398      2.00000
      4      -1.5840      2.00000
      5      -0.2707      2.00000
      6       1.5764      2.00000
      7       3.8629      2.00000
      8       4.6837      2.00000
      9       5.0339      2.00000
     10       6.1189      2.00000
     11       7.6562      2.00000
     12       8.3812      2.00000
     13       9.9622      2.00000
     14      10.1008      2.00000
     15      13.2432      2.00000
     16      15.6080      2.00000
     17      16.5197      2.00000
     18      18.2837      0.00000
     19      18.3651      0.00000
     20      18.7865      0.00000
     21      19.1774      0.00000
     22      21.5723      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3151      2.00000
      2      -5.4006      2.00000
      3      -3.4557      2.00000
      4      -3.1567      2.00000
      5       0.4822      2.00000
      6       0.7663      2.00000
      7       1.1073      2.00000
      8       3.5172      2.00000
      9       3.5956      2.00000
     10       6.0095      2.00000
     11       7.3693      2.00000
     12       8.6152      2.00000
     13       8.6903      2.00000
     14       8.7588      2.00000
     15      13.6438      2.00000
     16      15.8671      2.00000
     17      16.4694      2.00000
     18      18.0452      0.00000
     19      21.1131      0.00000
     20      21.3394      0.00000
     21      22.6861      0.00000
     22      22.8218      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2572      2.00000
      2      -3.7937      2.00000
      3      -3.5071      2.00000
      4      -1.8059      2.00000
      5      -0.1427      2.00000
      6       0.9636      2.00000
      7       1.9401      2.00000
      8       2.6070      2.00000
      9       2.9080      2.00000
     10       5.5494      2.00000
     11       6.2721      2.00000
     12       6.3876      2.00000
     13       7.8487      2.00000
     14       9.4680      2.00000
     15      14.7791      2.00000
     16      15.4738      2.00000
     17      19.7260      0.00000
     18      21.0176      0.00000
     19      21.3634      0.00000
     20      21.6112      0.00000
     21      22.1362      0.00000
     22      23.6835      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0837      2.00000
      2      -5.3026      2.00000
      3      -2.1906      2.00000
      4      -1.4636      2.00000
      5       1.2662      2.00000
      6       2.4170      2.00000
      7       2.6972      2.00000
      8       3.0432      2.00000
      9       4.8057      2.00000
     10       6.0544      2.00000
     11       6.2339      2.00000
     12       6.7110      2.00000
     13       9.7508      2.00000
     14      10.3707      2.00000
     15      13.5007      2.00000
     16      16.2488      2.00000
     17      16.9697      1.77668
     18      17.7535      0.00000
     19      19.7517      0.00000
     20      19.8063      0.00000
     21      20.9338      0.00000
     22      21.5983      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0182      2.00000
      2      -8.3924      2.00000
      3      -0.9277      2.00000
      4       1.1638      2.00000
      5       1.8315      2.00000
      6       2.2477      2.00000
      7       2.3931      2.00000
      8       3.9789      2.00000
      9       4.1449      2.00000
     10       5.4477      2.00000
     11       5.7888      2.00000
     12       6.2799      2.00000
     13       8.1953      2.00000
     14       8.8574      2.00000
     15      13.4668      2.00000
     16      18.5571      0.00000
     17      18.8804      0.00000
     18      18.9672      0.00000
     19      20.1802      0.00000
     20      20.4005      0.00000
     21      20.8577      0.00000
     22      21.0265      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0894      2.00000
      2      -6.7688      2.00000
      3      -3.1963      2.00000
      4      -1.0431      2.00000
      5      -0.6435      2.00000
      6       2.2683      2.00000
      7       2.6401      2.00000
      8       2.9486      2.00000
      9       3.2468      2.00000
     10       4.8176      2.00000
     11       4.9267      2.00000
     12       6.2947      2.00000
     13       7.9949      2.00000
     14      13.1934      2.00000
     15      14.7170      2.00000
     16      15.7269      2.00000
     17      16.9592      1.82824
     18      17.9550      0.00000
     19      21.2318      0.00000
     20      22.0194      0.00000
     21      23.5877      0.00000
     22      23.8815      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5005      2.00000
      2      -5.4368      2.00000
      3      -4.1807      2.00000
      4      -3.9522      2.00000
      5      -1.6336      2.00000
      6       0.2392      2.00000
      7       3.1753      2.00000
      8       4.0854      2.00000
      9       5.6830      2.00000
     10       6.3735      2.00000
     11       7.0515      2.00000
     12       8.4445      2.00000
     13       9.3538      2.00000
     14      10.9921      2.00000
     15      11.2927      2.00000
     16      12.7555      2.00000
     17      18.1003      0.00000
     18      18.9624      0.00000
     19      20.7690      0.00000
     20      21.7783      0.00000
     21      22.7353      0.00000
     22      22.8371      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8204      2.00000
      2      -7.9596      2.00000
      3      -3.0814      2.00000
      4      -0.6972      2.00000
      5       2.2871      2.00000
      6       2.5148      2.00000
      7       2.8782      2.00000
      8       4.7722      2.00000
      9       5.1948      2.00000
     10       5.8324      2.00000
     11       5.8401      2.00000
     12       7.7486      2.00000
     13       7.8286      2.00000
     14      11.2768      2.00000
     15      14.5676      2.00000
     16      16.2844      2.00000
     17      17.0007      1.56417
     18      17.2404      0.00904
     19      17.5066      0.00000
     20      18.5924      0.00000
     21      22.4995      0.00000
     22      23.2775      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7999      2.00000
      2      -7.4496      2.00000
      3      -5.2386      2.00000
      4      -3.0061      2.00000
      5       1.0483      2.00000
      6       4.0113      2.00000
      7       4.5568      2.00000
      8       5.4075      2.00000
      9       6.2890      2.00000
     10       6.3846      2.00000
     11       7.0529      2.00000
     12       7.0981      2.00000
     13       7.4816      2.00000
     14       9.1461      2.00000
     15      13.9760      2.00000
     16      17.3534      0.00003
     17      17.7209      0.00000
     18      18.1984      0.00000
     19      18.6822      0.00000
     20      22.0941      0.00000
     21      22.3786      0.00000
     22      23.1584      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4626      2.00000
      2      -6.5205      2.00000
      3      -2.9352      2.00000
      4      -1.6549      2.00000
      5      -0.5781      2.00000
      6      -0.3414      2.00000
      7       0.6181      2.00000
      8       1.7194      2.00000
      9       5.2181      2.00000
     10       5.2485      2.00000
     11       6.3760      2.00000
     12       6.9392      2.00000
     13      10.1426      2.00000
     14      11.0143      2.00000
     15      14.9016      2.00000
     16      17.1302      0.29270
     17      19.1213      0.00000
     18      20.3632      0.00000
     19      20.8166      0.00000
     20      22.4246      0.00000
     21      22.6490      0.00000
     22      22.7289      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3409      2.00000
      2      -5.1649      2.00000
      3      -4.5198      2.00000
      4      -3.3625      2.00000
      5      -2.6779      2.00000
      6      -2.5691      2.00000
      7       3.9988      2.00000
      8       4.5187      2.00000
      9       5.3091      2.00000
     10       5.9944      2.00000
     11       7.0256      2.00000
     12       7.1189      2.00000
     13       8.9401      2.00000
     14      12.5400      2.00000
     15      14.9453      2.00000
     16      16.7506      1.99998
     17      17.3691      0.00001
     18      18.3372      0.00000
     19      19.3963      0.00000
     20      21.4105      0.00000
     21      21.7609      0.00000
     22      21.9162      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0352      2.00000
      2      -6.7681      2.00000
      3      -6.4377      2.00000
      4      -4.2810      2.00000
      5       1.3872      2.00000
      6       2.1860      2.00000
      7       4.0884      2.00000
      8       4.7478      2.00000
      9       6.8989      2.00000
     10       7.2262      2.00000
     11       8.2832      2.00000
     12       8.2966      2.00000
     13      11.2777      2.00000
     14      12.2576      2.00000
     15      12.4437      2.00000
     16      13.4427      2.00000
     17      16.6653      2.00000
     18      16.9190      1.94689
     19      18.3043      0.00000
     20      19.3261      0.00000
     21      22.6067      0.00000
     22      22.7344      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2305      2.00000
      2      -6.2136      2.00000
      3      -6.1303      2.00000
      4      -5.1697      2.00000
      5       0.7405      2.00000
      6       3.3942      2.00000
      7       3.7395      2.00000
      8       6.1526      2.00000
      9       6.7161      2.00000
     10       6.9871      2.00000
     11       7.2406      2.00000
     12       8.8137      2.00000
     13      10.9680      2.00000
     14      11.2601      2.00000
     15      12.6468      2.00000
     16      13.9644      2.00000
     17      16.8538      1.99572
     18      17.6020      0.00000
     19      18.2464      0.00000
     20      18.7450      0.00000
     21      21.5322      0.00000
     22      22.5007      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5581      2.00000
      2      -5.5327      2.00000
      3      -5.1740      2.00000
      4      -3.3762      2.00000
      5      -3.3472      2.00000
      6      -1.6689      2.00000
      7       3.8430      2.00000
      8       5.1278      2.00000
      9       5.5775      2.00000
     10       5.7243      2.00000
     11       6.5029      2.00000
     12       8.4081      2.00000
     13       8.6063      2.00000
     14      10.5549      2.00000
     15      16.0169      2.00000
     16      17.7109      0.00000
     17      17.9274      0.00000
     18      18.4137      0.00000
     19      18.7145      0.00000
     20      19.5696      0.00000
     21      21.3782      0.00000
     22      22.0792      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0326      2.00000
      2      -5.5600      2.00000
      3      -2.3313      2.00000
      4      -1.5589      2.00000
      5      -1.5357      2.00000
      6      -0.4039      2.00000
      7       0.4253      2.00000
      8       1.3827      2.00000
      9       3.5229      2.00000
     10       5.9888      2.00000
     11       7.3181      2.00000
     12       7.3204      2.00000
     13      10.3512      2.00000
     14      11.9729      2.00000
     15      14.9768      2.00000
     16      18.2645      0.00000
     17      18.7654      0.00000
     18      20.2548      0.00000
     19      20.3782      0.00000
     20      21.1372      0.00000
     21      21.4505      0.00000
     22      21.9196      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1732      2.00000
      2      -6.8378      2.00000
      3      -4.8830      2.00000
      4      -3.5541      2.00000
      5       1.5169      2.00000
      6       2.6562      2.00000
      7       3.5468      2.00000
      8       5.6816      2.00000
      9       6.2877      2.00000
     10       6.5415      2.00000
     11       6.9995      2.00000
     12       7.9467      2.00000
     13       8.0423      2.00000
     14       9.8945      2.00000
     15      14.5668      2.00000
     16      16.6827      2.00000
     17      17.7377      0.00000
     18      18.3288      0.00000
     19      19.3292      0.00000
     20      21.2949      0.00000
     21      21.3900      0.00000
     22      24.1126      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8306      2.00000
      2      -7.9496      2.00000
      3      -2.3751      2.00000
      4      -1.7384      2.00000
      5       1.6157      2.00000
      6       2.4436      2.00000
      7       3.7777      2.00000
      8       4.7659      2.00000
      9       5.4916      2.00000
     10       5.5156      2.00000
     11       6.6085      2.00000
     12       7.4955      2.00000
     13       8.0805      2.00000
     14      10.9402      2.00000
     15      15.0132      2.00000
     16      16.2525      2.00000
     17      17.2713      0.00231
     18      17.3232      0.00016
     19      17.3608      0.00002
     20      18.9915      0.00000
     21      20.0057      0.00000
     22      21.3452      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3305      2.00000
      2      -5.7352      2.00000
      3      -4.8066      2.00000
      4      -2.9250      2.00000
      5      -1.0588      2.00000
      6      -0.9249      2.00000
      7       2.5645      2.00000
      8       5.7131      2.00000
      9       5.8080      2.00000
     10       6.0156      2.00000
     11       7.5743      2.00000
     12       8.0022      2.00000
     13       9.4184      2.00000
     14       9.8010      2.00000
     15      11.2445      2.00000
     16      13.9600      2.00000
     17      19.1566      0.00000
     18      19.3325      0.00000
     19      19.4070      0.00000
     20      20.6892      0.00000
     21      20.7022      0.00000
     22      21.9175      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4537      2.00000
      2      -6.1504      2.00000
      3      -2.8032      2.00000
      4      -1.7424      2.00000
      5       0.0810      2.00000
      6       0.8031      2.00000
      7       1.8497      2.00000
      8       3.4122      2.00000
      9       3.8194      2.00000
     10       4.2951      2.00000
     11       4.6687      2.00000
     12       7.9583      2.00000
     13       9.5412      2.00000
     14       9.9922      2.00000
     15      15.4926      2.00000
     16      17.6271      0.00000
     17      18.2663      0.00000
     18      18.4110      0.00000
     19      20.4171      0.00000
     20      20.7688      0.00000
     21      21.6944      0.00000
     22      23.2982      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2008      2.00000
      2      -8.0890      2.00000
      3      -0.4850      2.00000
      4       0.5748      2.00000
      5       1.6182      2.00000
      6       1.7475      2.00000
      7       2.9437      2.00000
      8       4.0731      2.00000
      9       4.2453      2.00000
     10       4.7620      2.00000
     11       4.8403      2.00000
     12       7.4835      2.00000
     13       7.5290      2.00000
     14      10.5116      2.00000
     15      15.3299      2.00000
     16      16.1497      2.00000
     17      18.0928      0.00000
     18      18.1617      0.00000
     19      20.1217      0.00000
     20      20.4135      0.00000
     21      21.6260      0.00000
     22      22.6735      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
  9.238  12.263   0.001   0.000   0.000  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.000   0.000  -0.004  -0.001  -0.001
  0.001   0.001  -3.478  -0.000  -0.000   6.803  -0.000   0.000
  0.000   0.000  -0.000  -3.470  -0.002  -0.000   6.790   0.004
  0.000   0.000  -0.000  -0.002  -3.477   0.000   0.004   6.801
 -0.003  -0.004   6.803  -0.000   0.000 -15.391   0.001   0.000
 -0.001  -0.001  -0.000   6.790   0.004   0.001 -15.367  -0.008
 -0.001  -0.001   0.000   0.004   6.801   0.000  -0.008 -15.386
 total augmentation occupancy for first ion, spin component:           1
  8.839  -4.228  -0.041  -0.089  -0.070   0.005  -0.005  -0.007
 -4.228   2.213   0.009   0.050   0.035  -0.006   0.000   0.002
 -0.041   0.009   1.719   0.071   0.033   0.163   0.012   0.004
 -0.089   0.050   0.071   1.500  -0.003   0.012   0.101   0.008
 -0.070   0.035   0.033  -0.003   1.790   0.004   0.008   0.170
  0.005  -0.006   0.163   0.012   0.004   0.018   0.001   0.000
 -0.005   0.000   0.012   0.101   0.008   0.001   0.013   0.001
 -0.007   0.002   0.004   0.008   0.170   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0972: real time    0.0972
    FORLOC:  cpu time    0.0037: real time    0.0037
    FORNL :  cpu time    0.2233: real time    0.2233
    STRESS:  cpu time    0.4739: real time    0.4742
    FORCOR:  cpu time    0.0532: real time    0.0532
    FORHAR:  cpu time    0.0148: real time    0.0148
    MIXING:  cpu time    0.0011: real time    0.0011
    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   149.53378   149.53378   149.53378
  Ewald    -489.60939  -467.38074  -585.96923    -7.21870    -3.43158    48.88469
  Hartree    17.11376    27.50339    25.97122    -5.05919    -7.80509     9.54246
  E(xc)    -126.79617  -126.72008  -126.82932    -0.00386    -0.13129     0.26229
  Local     -27.02273   -56.21079    41.18482    12.15875    10.99198   -50.27163
  n-local   -25.05620   -24.63209   -37.48379     0.52906     2.18087     1.19502
  augment    -3.28594    -3.30028    -3.06814    -0.01022    -0.01320    -0.06189
  Kinetic   519.35687   518.73578   623.78488    -3.48340   -17.86155   -15.12742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.23399    17.52898    87.12422    -3.08757   -16.06985    -5.57647
  in kB     648.64380   798.79693  3970.25704  -140.70071  -732.30435  -254.12033
  external pressure =     1805.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.874E+00 0.524E+01 -.576E-01   -.107E+01 -.625E+01 -.220E+00   0.394E+00 0.118E+01 0.111E+00   -.161E-03 0.415E-05 -.660E-04
   -.874E+00 -.524E+01 0.576E-01   0.107E+01 0.625E+01 0.220E+00   -.394E+00 -.118E+01 -.111E+00   0.161E-03 -.415E-05 0.660E-04
   0.874E+00 0.524E+01 -.576E-01   -.107E+01 -.625E+01 -.220E+00   0.394E+00 0.118E+01 0.111E+00   -.161E-03 0.415E-05 -.660E-04
   -.874E+00 -.524E+01 0.576E-01   0.107E+01 0.625E+01 0.220E+00   -.394E+00 -.118E+01 -.111E+00   0.161E-03 -.415E-05 0.660E-04
   0.874E+00 0.524E+01 -.576E-01   -.107E+01 -.625E+01 -.220E+00   0.394E+00 0.118E+01 0.111E+00   -.161E-03 0.415E-05 -.660E-04
   -.874E+00 -.524E+01 0.576E-01   0.107E+01 0.625E+01 0.220E+00   -.394E+00 -.118E+01 -.111E+00   0.161E-03 -.415E-05 0.660E-04
   0.874E+00 0.524E+01 -.576E-01   -.107E+01 -.625E+01 -.220E+00   0.394E+00 0.118E+01 0.111E+00   -.161E-03 0.415E-05 -.660E-04
   -.874E+00 -.524E+01 0.576E-01   0.107E+01 0.625E+01 0.220E+00   -.394E+00 -.118E+01 -.111E+00   0.161E-03 -.415E-05 0.660E-04
 -----------------------------------------------------------------------------------------------
   -.135E-11 0.334E-12 -.127E-11   -.153E-13 0.533E-14 0.450E-14   0.167E-15 0.000E+00 -.416E-16   0.211E-14 0.165E-14 0.129E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80708     -2.03812     -1.47547         0.201323      0.175007     -0.166861
      2.18377     -2.49004     -1.62248        -0.201323     -0.175007      0.166861
      2.08834     -0.64560      0.44524         0.201323      0.175007     -0.166861
      3.46502     -1.09752      0.29823        -0.201323     -0.175007      0.166861
      1.64078      0.24689     -1.08651         0.201323      0.175007     -0.166861
      3.01747     -0.20503     -1.23352        -0.201323     -0.175007      0.166861
      3.27240     -1.64286     -1.32885         0.201323      0.175007     -0.166861
      4.64908     -2.09479     -1.47586        -0.201323     -0.175007      0.166861
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.20591716 eV

  energy  without entropy=      -50.19884341  energy(sigma->0) =      -50.20238028
 
 d Force = 0.8334662E-02[ 0.951E-02, 0.716E-02]  d Energy = 0.8634049E-02-0.299E-03
 d Force = 0.2126932E-02[ 0.189E-02, 0.237E-02]  d Ewald  = 0.2036336E-02 0.906E-04


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


    POTLOK:  cpu time    0.0571: real time    0.0571


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




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


    WAVPRE:  cpu time    0.0111: real time    0.0111
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0481: real time    0.0481
     LOOP+:  cpu time    7.0714: real time    7.0809


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


    POTLOK:  cpu time    0.0530: real time    0.0530
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    1.1663: real time    1.1664
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0984: real time    0.0984
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.3271: real time    1.3272

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.1591465E-01  (-0.2659065E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7928973 magnetization 

 Broyden mixing:
  rms(total) = 0.28733E-01    rms(broyden)= 0.28703E-01
  rms(prec ) = 0.58119E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96225622
  -Hartree energ DENC   =       -70.50171427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.53719664
  PAW double counting   =      3710.62215210    -3716.28382094
  entropy T*S    EENTRO =        -0.00531832
  eigenvalues    EBANDS =       123.63584968
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22183201 eV

  energy without entropy =      -50.21651370  energy(sigma->0) =      -50.21917285


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0480
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.5162: real time    1.5255
       DOS:  cpu time    0.0026: real time    0.0026
    CHARGE:  cpu time    0.1283: real time    0.1297
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.7023: real time    1.7130

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1618606E-02  (-0.3208541E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7931736 magnetization 

 Broyden mixing:
  rms(total) = 0.15820E-01    rms(broyden)= 0.15818E-01
  rms(prec ) = 0.31645E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8456
  1.8456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96225622
  -Hartree energ DENC   =       -70.52339998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54009708
  PAW double counting   =      3714.30464773    -3719.96789626
  entropy T*S    EENTRO =        -0.00542232
  eigenvalues    EBANDS =       123.65470004
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22345062 eV

  energy without entropy =      -50.21802829  energy(sigma->0) =      -50.22073946


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0780
    SETDIJ:  cpu time    0.0084: real time    0.0084
     EDDAV:  cpu time    1.3334: real time    1.3342
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.1112: real time    0.1112
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.5347: real time    1.5355

 eigenvalue-minimisations  :  1666
 total energy-change (2. order) : 0.5410812E-03  (-0.1391452E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7930598 magnetization 

 Broyden mixing:
  rms(total) = 0.19657E-02    rms(broyden)= 0.19650E-02
  rms(prec ) = 0.32617E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5173
  0.9882  2.0463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96225622
  -Hartree energ DENC   =       -70.58291674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54642055
  PAW double counting   =      3715.01296193    -3720.67951827
  entropy T*S    EENTRO =        -0.00556892
  eigenvalues    EBANDS =       123.71188882
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22290954 eV

  energy without entropy =      -50.21734062  energy(sigma->0) =      -50.22012508


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0541: real time    0.0541
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    1.3633: real time    1.3634
       DOS:  cpu time    0.0028: real time    0.0049
    CHARGE:  cpu time    0.1191: real time    0.1236
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.5468: real time    1.5535

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1104338E-04  (-0.1204882E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7930601 magnetization 

 Broyden mixing:
  rms(total) = 0.14682E-02    rms(broyden)= 0.14682E-02
  rms(prec ) = 0.22630E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8031
  1.0910  1.9524  2.3658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96225622
  -Hartree energ DENC   =       -70.58657429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54673136
  PAW double counting   =      3715.25060719    -3720.91713407
  entropy T*S    EENTRO =        -0.00556311
  eigenvalues    EBANDS =       123.71518925
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22292058 eV

  energy without entropy =      -50.21735747  energy(sigma->0) =      -50.22013902


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0360
    SETDIJ:  cpu time    0.0042: real time    0.0042
     EDDAV:  cpu time    1.1811: real time    1.1866
       DOS:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    1.2236: real time    1.2291

 eigenvalue-minimisations  :  1388
 total energy-change (2. order) :-0.8945328E-06  (-0.2668207E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7930601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96225622
  -Hartree energ DENC   =       -70.59256565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54728194
  PAW double counting   =      3715.80496220    -3721.47151304
  entropy T*S    EENTRO =        -0.00555860
  eigenvalues    EBANDS =       123.72064857
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22292147 eV

  energy without entropy =      -50.21736287  energy(sigma->0) =      -50.22014217


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9734       2 -41.9734       3 -41.9734       4 -41.9734       5 -41.9734
       6 -41.9734       7 -41.9734       8 -41.9734
 
 
 
 E-fermi :  17.0421     XC(G=0): -14.8055     alpha+bet :-22.8049

 Fermi energy:        17.0420595211

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0178      2.00000
      2      -5.7108      2.00000
      3      -1.6738      2.00000
      4      -1.6147      2.00000
      5       1.5730      2.00000
      6       2.1946      2.00000
      7       2.7982      2.00000
      8       3.2531      2.00000
      9       4.3985      2.00000
     10       6.7687      2.00000
     11       7.0754      2.00000
     12       7.1623      2.00000
     13       8.5704      2.00000
     14       8.8592      2.00000
     15      12.4060      2.00000
     16      17.5467      0.00000
     17      18.0444      0.00000
     18      18.3874      0.00000
     19      18.8765      0.00000
     20      19.8954      0.00000
     21      20.4321      0.00000
     22      20.7386      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1312      2.00000
      2      -4.3437      2.00000
      3      -3.9114      2.00000
      4      -1.4397      2.00000
      5       0.5309      2.00000
      6       1.3401      2.00000
      7       2.1229      2.00000
      8       2.5364      2.00000
      9       4.3759      2.00000
     10       4.6373      2.00000
     11       5.4710      2.00000
     12       6.1898      2.00000
     13       6.2219      2.00000
     14      11.2994      2.00000
     15      14.5221      2.00000
     16      14.8762      2.00000
     17      18.7547      0.00000
     18      19.8347      0.00000
     19      21.2794      0.00000
     20      22.9763      0.00000
     21      23.3392      0.00000
     22      23.4297      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3644      2.00000
      2      -5.1919      2.00000
      3      -3.8168      2.00000
      4      -2.7155      2.00000
      5      -0.0449      2.00000
      6       0.0947      2.00000
      7       2.3668      2.00000
      8       3.7831      2.00000
      9       4.6236      2.00000
     10       4.6531      2.00000
     11       5.9582      2.00000
     12       8.5452      2.00000
     13       9.0756      2.00000
     14       9.4761      2.00000
     15      13.5157      2.00000
     16      15.4933      2.00000
     17      17.0572      0.83047
     18      17.9268      0.00000
     19      21.0170      0.00000
     20      22.7137      0.00000
     21      23.3418      0.00000
     22      23.4488      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7622      2.00000
      2      -5.2110      2.00000
      3      -3.6748      2.00000
      4      -1.5536      2.00000
      5       0.2962      2.00000
      6       2.1526      2.00000
      7       4.0503      2.00000
      8       4.4140      2.00000
      9       4.7214      2.00000
     10       4.7799      2.00000
     11       7.7672      2.00000
     12       8.5386      2.00000
     13       9.8810      2.00000
     14      10.4062      2.00000
     15      13.0411      2.00000
     16      15.7455      2.00000
     17      16.3916      2.00000
     18      18.1036      0.00000
     19      18.5920      0.00000
     20      19.3128      0.00000
     21      19.4703      0.00000
     22      21.5420      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8532      2.00000
      2      -6.0195      2.00000
      3      -4.8758      2.00000
      4      -0.8407      2.00000
      5      -0.4301      2.00000
      6       1.7539      2.00000
      7       2.3944      2.00000
      8       5.5104      2.00000
      9       5.9275      2.00000
     10       6.7955      2.00000
     11       6.9821      2.00000
     12       7.4524      2.00000
     13       8.3403      2.00000
     14      10.8269      2.00000
     15      14.7063      2.00000
     16      17.7430      0.00000
     17      17.8792      0.00000
     18      18.1014      0.00000
     19      19.2210      0.00000
     20      20.7794      0.00000
     21      21.2979      0.00000
     22      22.6850      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5524      2.00000
      2      -4.8667      2.00000
      3      -2.8197      2.00000
      4      -2.4461      2.00000
      5      -1.0907      2.00000
      6       1.6275      2.00000
      7       2.0251      2.00000
      8       2.7135      2.00000
      9       4.0221      2.00000
     10       4.0295      2.00000
     11       5.4949      2.00000
     12       5.6062      2.00000
     13       8.5932      2.00000
     14       8.8950      2.00000
     15      16.9750      1.65737
     16      20.0385      0.00000
     17      20.2635      0.00000
     18      21.0973      0.00000
     19      21.4777      0.00000
     20      22.0563      0.00000
     21      22.6301      0.00000
     22      22.9652      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8778      2.00000
      2      -6.0703      2.00000
      3      -5.2659      2.00000
      4      -0.7192      2.00000
      5      -0.5887      2.00000
      6      -0.4068      2.00000
      7       1.9287      2.00000
      8       2.5846      2.00000
      9       3.2296      2.00000
     10       4.6384      2.00000
     11       7.1983      2.00000
     12       7.5861      2.00000
     13       8.0250      2.00000
     14      11.9869      2.00000
     15      15.8311      2.00000
     16      16.4666      2.00000
     17      19.6103      0.00000
     18      19.9962      0.00000
     19      20.6130      0.00000
     20      21.9764      0.00000
     21      23.5697      0.00000
     22      24.3702      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0279      2.00000
      2      -7.4851      2.00000
      3      -3.7736      2.00000
      4      -1.7561      2.00000
      5      -0.3727      2.00000
      6       0.2526      2.00000
      7       2.2452      2.00000
      8       4.1464      2.00000
      9       5.9682      2.00000
     10       8.1839      2.00000
     11       8.6647      2.00000
     12      10.2998      2.00000
     13      10.5175      2.00000
     14      12.0541      2.00000
     15      13.2820      2.00000
     16      14.6945      2.00000
     17      16.7737      1.99985
     18      16.8677      1.98632
     19      17.4158      0.00000
     20      20.2182      0.00000
     21      22.4899      0.00000
     22      22.8936      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0936      2.00000
      2      -7.2988      2.00000
      3      -3.4031      2.00000
      4      -2.8233      2.00000
      5      -0.1522      2.00000
      6      -0.0878      2.00000
      7       3.0091      2.00000
      8       5.3137      2.00000
      9       5.9259      2.00000
     10       7.1330      2.00000
     11       8.7003      2.00000
     12      10.3798      2.00000
     13      10.5726      2.00000
     14      11.0114      2.00000
     15      13.9040      2.00000
     16      14.3205      2.00000
     17      16.9239      1.90536
     18      17.6253      0.00000
     19      18.2292      0.00000
     20      19.4888      0.00000
     21      21.8081      0.00000
     22      22.8902      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6126      2.00000
      2      -6.0748      2.00000
      3      -5.5746      2.00000
      4      -1.6771      2.00000
      5      -0.8074      2.00000
      6       0.7441      2.00000
      7       2.6654      2.00000
      8       3.0914      2.00000
      9       3.3139      2.00000
     10       3.4432      2.00000
     11       7.1339      2.00000
     12       7.5612      2.00000
     13       8.7346      2.00000
     14      10.7799      2.00000
     15      15.6800      2.00000
     16      18.0133      0.00000
     17      19.5713      0.00000
     18      20.2125      0.00000
     19      20.5757      0.00000
     20      21.1789      0.00000
     21      21.7065      0.00000
     22      22.5465      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7410      2.00000
      2      -4.2015      2.00000
      3      -2.3978      2.00000
      4      -2.3959      2.00000
      5      -1.0137      2.00000
      6       0.4905      2.00000
      7       0.6272      2.00000
      8       2.5547      2.00000
      9       3.4262      2.00000
     10       5.6413      2.00000
     11       5.6490      2.00000
     12       5.7985      2.00000
     13       8.9979      2.00000
     14       9.4840      2.00000
     15      18.4135      0.00000
     16      18.8627      0.00000
     17      20.4139      0.00000
     18      20.5212      0.00000
     19      21.0356      0.00000
     20      21.9493      0.00000
     21      22.4298      0.00000
     22      23.4625      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9778      2.00000
      2      -5.8989      2.00000
      3      -4.0734      2.00000
      4      -1.5914      2.00000
      5      -1.0368      2.00000
      6       1.7388      2.00000
      7       2.8944      2.00000
      8       4.6437      2.00000
      9       5.5122      2.00000
     10       6.6654      2.00000
     11       7.1532      2.00000
     12       8.0909      2.00000
     13       8.9712      2.00000
     14      11.7770      2.00000
     15      15.8184      2.00000
     16      16.2401      2.00000
     17      17.9990      0.00000
     18      18.1544      0.00000
     19      19.7910      0.00000
     20      20.2435      0.00000
     21      21.1664      0.00000
     22      21.9568      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7656      2.00000
      2      -5.2122      2.00000
      3      -3.4330      2.00000
      4      -1.5446      2.00000
      5      -0.2408      2.00000
      6       1.5695      2.00000
      7       3.8614      2.00000
      8       4.6241      2.00000
      9       5.0123      2.00000
     10       6.0777      2.00000
     11       7.7521      2.00000
     12       8.3506      2.00000
     13      10.0492      2.00000
     14      10.0906      2.00000
     15      13.1220      2.00000
     16      15.6543      2.00000
     17      16.5182      2.00000
     18      18.2599      0.00000
     19      18.3976      0.00000
     20      18.8496      0.00000
     21      18.9341      0.00000
     22      21.5694      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3081      2.00000
      2      -5.3926      2.00000
      3      -3.4368      2.00000
      4      -3.1567      2.00000
      5       0.5392      2.00000
      6       0.7157      2.00000
      7       1.0998      2.00000
      8       3.5280      2.00000
      9       3.5515      2.00000
     10       6.0042      2.00000
     11       7.2913      2.00000
     12       8.6320      2.00000
     13       8.7141      2.00000
     14       8.8262      2.00000
     15      13.5960      2.00000
     16      15.7284      2.00000
     17      16.6297      2.00000
     18      18.1434      0.00000
     19      21.0748      0.00000
     20      21.3684      0.00000
     21      22.6158      0.00000
     22      22.7593      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2520      2.00000
      2      -3.7828      2.00000
      3      -3.4772      2.00000
      4      -1.8281      2.00000
      5      -0.1234      2.00000
      6       0.9530      2.00000
      7       1.9337      2.00000
      8       2.6024      2.00000
      9       2.8927      2.00000
     10       5.5546      2.00000
     11       6.2920      2.00000
     12       6.3997      2.00000
     13       7.8405      2.00000
     14       9.3797      2.00000
     15      14.8168      2.00000
     16      15.5843      2.00000
     17      19.6525      0.00000
     18      20.9258      0.00000
     19      21.2241      0.00000
     20      21.5487      0.00000
     21      22.4187      0.00000
     22      23.6380      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0785      2.00000
      2      -5.2995      2.00000
      3      -2.1583      2.00000
      4      -1.4607      2.00000
      5       1.2847      2.00000
      6       2.4428      2.00000
      7       2.7419      2.00000
      8       2.9957      2.00000
      9       4.7851      2.00000
     10       6.0401      2.00000
     11       6.1997      2.00000
     12       6.6846      2.00000
     13       9.7266      2.00000
     14      10.5282      2.00000
     15      13.4433      2.00000
     16      16.2340      2.00000
     17      16.6079      2.00000
     18      17.7192      0.00000
     19      19.9340      0.00000
     20      19.9729      0.00000
     21      20.8125      0.00000
     22      21.6833      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0125      2.00000
      2      -8.3857      2.00000
      3      -0.9131      2.00000
      4       1.1799      2.00000
      5       1.8882      2.00000
      6       2.2603      2.00000
      7       2.4198      2.00000
      8       3.9671      2.00000
      9       4.0643      2.00000
     10       5.4225      2.00000
     11       5.7441      2.00000
     12       6.2886      2.00000
     13       8.2390      2.00000
     14       8.9165      2.00000
     15      13.3320      2.00000
     16      18.3393      0.00000
     17      18.8298      0.00000
     18      18.9277      0.00000
     19      20.2280      0.00000
     20      20.5401      0.00000
     21      20.8536      0.00000
     22      21.1321      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0817      2.00000
      2      -6.7626      2.00000
      3      -3.1879      2.00000
      4      -1.0084      2.00000
      5      -0.6375      2.00000
      6       2.2280      2.00000
      7       2.5864      2.00000
      8       2.9525      2.00000
      9       3.2721      2.00000
     10       4.8078      2.00000
     11       4.9003      2.00000
     12       6.3272      2.00000
     13       7.9975      2.00000
     14      13.1706      2.00000
     15      14.7252      2.00000
     16      15.7577      2.00000
     17      16.9943      1.50099
     18      17.9591      0.00000
     19      21.2074      0.00000
     20      22.0498      0.00000
     21      23.5590      0.00000
     22      23.8641      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4950      2.00000
      2      -5.4242      2.00000
      3      -4.1595      2.00000
      4      -3.9376      2.00000
      5      -1.6446      2.00000
      6       0.1932      2.00000
      7       3.1672      2.00000
      8       4.0886      2.00000
      9       5.6711      2.00000
     10       6.4232      2.00000
     11       7.0262      2.00000
     12       8.4138      2.00000
     13       9.3786      2.00000
     14      11.0443      2.00000
     15      11.2633      2.00000
     16      12.7361      2.00000
     17      18.1192      0.00000
     18      19.0039      0.00000
     19      20.7360      0.00000
     20      21.6758      0.00000
     21      22.8061      0.00000
     22      22.8202      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8151      2.00000
      2      -7.9512      2.00000
      3      -3.0681      2.00000
      4      -0.6702      2.00000
      5       2.2368      2.00000
      6       2.5514      2.00000
      7       2.8661      2.00000
      8       4.7639      2.00000
      9       5.2904      2.00000
     10       5.7697      2.00000
     11       5.8793      2.00000
     12       7.6759      2.00000
     13       7.7678      2.00000
     14      11.4495      2.00000
     15      14.5313      2.00000
     16      16.3709      2.00000
     17      16.6723      2.00000
     18      17.1806      0.05013
     19      17.5428      0.00000
     20      18.5410      0.00000
     21      22.4933      0.00000
     22      23.2966      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7948      2.00000
      2      -7.4408      2.00000
      3      -5.2269      2.00000
      4      -3.0012      2.00000
      5       1.0692      2.00000
      6       3.9725      2.00000
      7       4.5128      2.00000
      8       5.4394      2.00000
      9       6.3223      2.00000
     10       6.4619      2.00000
     11       7.0091      2.00000
     12       7.0219      2.00000
     13       7.4967      2.00000
     14       9.2163      2.00000
     15      13.9150      2.00000
     16      17.4209      0.00000
     17      17.5761      0.00000
     18      18.3379      0.00000
     19      18.6255      0.00000
     20      21.9412      0.00000
     21      22.3418      0.00000
     22      23.2067      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4545      2.00000
      2      -6.5111      2.00000
      3      -2.9389      2.00000
      4      -1.6392      2.00000
      5      -0.5422      2.00000
      6      -0.3752      2.00000
      7       0.5842      2.00000
      8       1.7453      2.00000
      9       5.2286      2.00000
     10       5.2474      2.00000
     11       6.4101      2.00000
     12       6.9053      2.00000
     13      10.1349      2.00000
     14      10.9246      2.00000
     15      14.9555      2.00000
     16      17.1644      0.08356
     17      19.1795      0.00000
     18      20.4006      0.00000
     19      20.7441      0.00000
     20      22.4127      0.00000
     21      22.4871      0.00000
     22      22.7574      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3309      2.00000
      2      -5.1579      2.00000
      3      -4.4753      2.00000
      4      -3.3474      2.00000
      5      -2.7436      2.00000
      6      -2.5769      2.00000
      7       4.0168      2.00000
      8       4.5471      2.00000
      9       5.3045      2.00000
     10       6.0056      2.00000
     11       7.0292      2.00000
     12       7.0977      2.00000
     13       8.9013      2.00000
     14      12.4384      2.00000
     15      15.0465      2.00000
     16      16.8132      1.99879
     17      17.4389      0.00000
     18      18.2688      0.00000
     19      19.3837      0.00000
     20      21.3641      0.00000
     21      21.8209      0.00000
     22      21.9140      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0300      2.00000
      2      -6.7587      2.00000
      3      -6.4266      2.00000
      4      -4.2716      2.00000
      5       1.3634      2.00000
      6       2.1793      2.00000
      7       4.1334      2.00000
      8       4.7775      2.00000
      9       6.8175      2.00000
     10       7.2536      2.00000
     11       8.2428      2.00000
     12       8.2493      2.00000
     13      11.3539      2.00000
     14      12.2695      2.00000
     15      12.4800      2.00000
     16      13.6101      2.00000
     17      16.6122      2.00000
     18      16.8683      1.98603
     19      18.2061      0.00000
     20      19.1512      0.00000
     21      22.5732      0.00000
     22      22.7283      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2217      2.00000
      2      -6.2077      2.00000
      3      -6.1256      2.00000
      4      -5.1568      2.00000
      5       0.7416      2.00000
      6       3.3621      2.00000
      7       3.7915      2.00000
      8       6.1214      2.00000
      9       6.6391      2.00000
     10       7.0313      2.00000
     11       7.2736      2.00000
     12       8.7403      2.00000
     13      10.9930      2.00000
     14      11.2775      2.00000
     15      12.7474      2.00000
     16      14.1183      2.00000
     17      16.8238      1.99798
     18      17.5273      0.00000
     19      18.0719      0.00000
     20      18.6262      0.00000
     21      21.5490      0.00000
     22      22.5516      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5438      2.00000
      2      -5.5161      2.00000
      3      -5.1625      2.00000
      4      -3.3697      2.00000
      5      -3.3571      2.00000
      6      -1.7062      2.00000
      7       3.8407      2.00000
      8       5.1533      2.00000
      9       5.6049      2.00000
     10       5.7852      2.00000
     11       6.4804      2.00000
     12       8.3834      2.00000
     13       8.5101      2.00000
     14      10.5390      2.00000
     15      16.0746      2.00000
     16      17.7439      0.00000
     17      17.8868      0.00000
     18      18.4362      0.00000
     19      18.7899      0.00000
     20      19.5396      0.00000
     21      21.4361      0.00000
     22      22.0705      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0261      2.00000
      2      -5.5393      2.00000
      3      -2.3711      2.00000
      4      -1.5630      2.00000
      5      -1.5202      2.00000
      6      -0.3810      2.00000
      7       0.4397      2.00000
      8       1.3707      2.00000
      9       3.5453      2.00000
     10       5.9986      2.00000
     11       7.2955      2.00000
     12       7.2989      2.00000
     13      10.3257      2.00000
     14      11.9463      2.00000
     15      14.9733      2.00000
     16      18.3054      0.00000
     17      18.7874      0.00000
     18      20.3394      0.00000
     19      20.3475      0.00000
     20      21.1558      0.00000
     21      21.5124      0.00000
     22      21.8253      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1661      2.00000
      2      -6.8317      2.00000
      3      -4.8774      2.00000
      4      -3.5381      2.00000
      5       1.5167      2.00000
      6       2.6579      2.00000
      7       3.5394      2.00000
      8       5.6986      2.00000
      9       6.2642      2.00000
     10       6.5530      2.00000
     11       6.9681      2.00000
     12       7.9906      2.00000
     13       8.0096      2.00000
     14       9.9980      2.00000
     15      14.4114      2.00000
     16      16.5459      2.00000
     17      17.8259      0.00000
     18      18.4747      0.00000
     19      19.2403      0.00000
     20      21.2863      0.00000
     21      21.3826      0.00000
     22      24.1963      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8236      2.00000
      2      -7.9442      2.00000
      3      -2.3653      2.00000
      4      -1.7166      2.00000
      5       1.6054      2.00000
      6       2.4958      2.00000
      7       3.7375      2.00000
      8       4.8255      2.00000
      9       5.4114      2.00000
     10       5.4979      2.00000
     11       6.6778      2.00000
     12       7.3987      2.00000
     13       8.0804      2.00000
     14      11.0875      2.00000
     15      14.7939      2.00000
     16      16.2882      2.00000
     17      17.2520      0.00299
     18      17.3145      0.00012
     19      17.3275      0.00005
     20      18.9129      0.00000
     21      19.9937      0.00000
     22      21.4437      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3213      2.00000
      2      -5.7301      2.00000
      3      -4.7975      2.00000
      4      -2.8721      2.00000
      5      -1.1299      2.00000
      6      -0.9282      2.00000
      7       2.5944      2.00000
      8       5.6684      2.00000
      9       5.7546      2.00000
     10       6.0416      2.00000
     11       7.5478      2.00000
     12       8.0391      2.00000
     13       9.4331      2.00000
     14       9.8129      2.00000
     15      11.2496      2.00000
     16      14.0053      2.00000
     17      19.1215      0.00000
     18      19.3019      0.00000
     19      19.4261      0.00000
     20      20.6655      0.00000
     21      20.6998      0.00000
     22      21.9016      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4483      2.00000
      2      -6.1380      2.00000
      3      -2.7857      2.00000
      4      -1.7315      2.00000
      5       0.0531      2.00000
      6       0.8017      2.00000
      7       1.8477      2.00000
      8       3.4081      2.00000
      9       3.8336      2.00000
     10       4.2592      2.00000
     11       4.7012      2.00000
     12       7.9287      2.00000
     13       9.5096      2.00000
     14      10.0089      2.00000
     15      15.5287      2.00000
     16      17.6313      0.00000
     17      18.1853      0.00000
     18      18.5090      0.00000
     19      20.4149      0.00000
     20      20.7465      0.00000
     21      21.8042      0.00000
     22      23.2237      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1949      2.00000
      2      -8.0823      2.00000
      3      -0.4815      2.00000
      4       0.6031      2.00000
      5       1.6423      2.00000
      6       1.7754      2.00000
      7       2.9883      2.00000
      8       4.0886      2.00000
      9       4.1999      2.00000
     10       4.7318      2.00000
     11       4.7704      2.00000
     12       7.4829      2.00000
     13       7.5115      2.00000
     14      10.6701      2.00000
     15      15.0354      2.00000
     16      16.0221      2.00000
     17      18.0477      0.00000
     18      18.1976      0.00000
     19      20.0485      0.00000
     20      20.5720      0.00000
     21      21.6919      0.00000
     22      22.8302      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
  9.238  12.263   0.001   0.000   0.000  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.000   0.001  -0.004  -0.001  -0.001
  0.001   0.001  -3.477   0.000  -0.000   6.802  -0.000   0.000
  0.000   0.000   0.000  -3.470  -0.002  -0.000   6.789   0.004
  0.000   0.001  -0.000  -0.002  -3.477   0.000   0.004   6.801
 -0.003  -0.004   6.802  -0.000   0.000 -15.389   0.001   0.000
 -0.001  -0.001  -0.000   6.789   0.004   0.001 -15.364  -0.008
 -0.001  -0.001   0.000   0.004   6.801   0.000  -0.008 -15.386
 total augmentation occupancy for first ion, spin component:           1
  8.845  -4.228  -0.057  -0.076  -0.069   0.002  -0.005  -0.006
 -4.228   2.211   0.019   0.041   0.035  -0.005   0.000   0.001
 -0.057   0.019   1.720   0.071   0.034   0.163   0.012   0.004
 -0.076   0.041   0.071   1.495  -0.003   0.012   0.099   0.007
 -0.069   0.035   0.034  -0.003   1.796   0.004   0.007   0.172
  0.002  -0.005   0.163   0.012   0.004   0.018   0.001   0.000
 -0.005   0.000   0.012   0.099   0.007   0.001   0.012   0.001
 -0.006   0.001   0.004   0.007   0.172   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0935: real time    0.0936
    FORLOC:  cpu time    0.0037: real time    0.0038
    FORNL :  cpu time    0.2283: real time    0.2283
    STRESS:  cpu time    0.4740: real time    0.4744
    FORCOR:  cpu time    0.0485: real time    0.0485
    FORHAR:  cpu time    0.0135: real time    0.0135
    MIXING:  cpu time    0.0010: real time    0.0010
    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   149.53378   149.53378   149.53378
  Ewald    -480.78509  -470.50481  -591.67468    -7.32254    -7.00842    45.45112
  Hartree    18.59979    26.73889    25.25281    -5.06874    -8.47120     8.91201
  E(xc)    -126.78530  -126.74292  -126.85535    -0.00265    -0.15291     0.24481
  Local     -35.48781   -52.92126    46.63108    12.25297    14.73754   -46.91019
  n-local   -24.87387   -24.63755   -37.72279     0.45687     2.13264     1.20315
  augment    -3.30448    -3.30103    -3.06517    -0.01042    -0.00995    -0.05740
  Kinetic   517.83015   518.48653   625.87084    -3.50383   -16.63661   -14.74661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.72717    16.65163    87.97052    -3.19835   -15.40891    -5.90311
  in kB     671.11823   758.81582  4008.82265  -145.74897  -702.18518  -269.00522
  external pressure =     1812.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.113E+01 0.425E+01 -.121E-01   -.146E+01 -.509E+01 -.304E+00   0.339E+00 0.114E+01 0.205E+00   -.115E-03 0.783E-03 0.395E-03
   -.113E+01 -.425E+01 0.121E-01   0.146E+01 0.509E+01 0.304E+00   -.339E+00 -.114E+01 -.205E+00   0.115E-03 -.783E-03 -.395E-03
   0.113E+01 0.425E+01 -.121E-01   -.146E+01 -.509E+01 -.304E+00   0.339E+00 0.114E+01 0.205E+00   -.115E-03 0.783E-03 0.395E-03
   -.113E+01 -.425E+01 0.121E-01   0.146E+01 0.509E+01 0.304E+00   -.339E+00 -.114E+01 -.205E+00   0.115E-03 -.783E-03 -.395E-03
   0.113E+01 0.425E+01 -.121E-01   -.146E+01 -.509E+01 -.304E+00   0.339E+00 0.114E+01 0.205E+00   -.115E-03 0.783E-03 0.395E-03
   -.113E+01 -.425E+01 0.121E-01   0.146E+01 0.509E+01 0.304E+00   -.339E+00 -.114E+01 -.205E+00   0.115E-03 -.783E-03 -.395E-03
   0.113E+01 0.425E+01 -.121E-01   -.146E+01 -.509E+01 -.304E+00   0.339E+00 0.114E+01 0.205E+00   -.115E-03 0.783E-03 0.395E-03
   -.113E+01 -.425E+01 0.121E-01   0.146E+01 0.509E+01 0.304E+00   -.339E+00 -.114E+01 -.205E+00   0.115E-03 -.783E-03 -.395E-03
 -----------------------------------------------------------------------------------------------
   -.101E-11 0.480E-12 -.114E-11   -.135E-13 0.888E-14 0.117E-13   0.555E-16 -.444E-15 0.833E-16   -.351E-14 -.505E-14 -.785E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80863     -2.03803     -1.48775         0.014345      0.299336     -0.110661
      2.18222     -2.49014     -1.61019        -0.014345     -0.299336      0.110661
      2.08989     -0.64551      0.43296         0.014345      0.299336     -0.110661
      3.46348     -1.09762      0.31052        -0.014345     -0.299336      0.110661
      1.64233      0.24699     -1.09880         0.014345      0.299336     -0.110661
      3.01592     -0.20512     -1.22124        -0.014345     -0.299336      0.110661
      3.27394     -1.64277     -1.34113         0.014345      0.299336     -0.110661
      4.64753     -2.09488     -1.46357        -0.014345     -0.299336      0.110661
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.22292147 eV

  energy  without entropy=      -50.21736287  energy(sigma->0) =      -50.22014217
 
 d Force = 0.1515046E-01[ 0.113E-01, 0.190E-01]  d Energy = 0.1700432E-01-0.185E-02
 d Force = 0.5867467E-02[ 0.796E-02, 0.377E-02]  d Ewald  = 0.5225674E-02 0.642E-03


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


    POTLOK:  cpu time    0.0526: real time    0.0526


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




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


    WAVPRE:  cpu time    0.0098: real time    0.0098
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0443: real time    0.0443
     LOOP+:  cpu time    8.3149: real time    8.3393


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


    POTLOK:  cpu time    0.0464: real time    0.0464
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.0187: real time    1.0205
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0893: real time    0.0893
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1633: real time    1.1652

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2606691E-01  (-0.1055755E+01)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7896221 magnetization 

 Broyden mixing:
  rms(total) = 0.53121E-01    rms(broyden)= 0.53059E-01
  rms(prec ) = 0.10770E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.00249124
  -Hartree energ DENC   =       -70.42221613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54075836
  PAW double counting   =      3715.80979672    -3721.47632598
  entropy T*S    EENTRO =        -0.00701450
  eigenvalues    EBANDS =       123.62455979
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.19685367 eV

  energy without entropy =      -50.18983917  energy(sigma->0) =      -50.19334642


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0456
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.1976: real time    1.1978
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0931: real time    0.0931
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.3454: real time    1.3456

 eigenvalue-minimisations  :  1892
 total energy-change (2. order) :-0.7189327E-02  (-0.1287913E-01)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7909318 magnetization 

 Broyden mixing:
  rms(total) = 0.29353E-01    rms(broyden)= 0.29348E-01
  rms(prec ) = 0.58284E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7023
  1.7023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.00249124
  -Hartree energ DENC   =       -70.35958148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.53672625
  PAW double counting   =      3722.71689914    -3728.38056793
  entropy T*S    EENTRO =        -0.00694803
  eigenvalues    EBANDS =       123.55584098
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.20404300 eV

  energy without entropy =      -50.19709497  energy(sigma->0) =      -50.20056898


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0456
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.1608: real time    1.1610
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.1061: real time    0.1063
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.3221: real time    1.3224

 eigenvalue-minimisations  :  1678
 total energy-change (2. order) : 0.1893994E-02  (-0.4816890E-03)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7909052 magnetization 

 Broyden mixing:
  rms(total) = 0.34364E-02    rms(broyden)= 0.34348E-02
  rms(prec ) = 0.53923E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5169
  1.0306  2.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.00249124
  -Hartree energ DENC   =       -70.39205800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54110837
  PAW double counting   =      3719.56487947    -3725.23199721
  entropy T*S    EENTRO =        -0.00697231
  eigenvalues    EBANDS =       123.58930261
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.20214900 eV

  energy without entropy =      -50.19517670  energy(sigma->0) =      -50.19866285


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0576: real time    0.0576
    SETDIJ:  cpu time    0.0067: real time    0.0067
     EDDAV:  cpu time    1.2146: real time    1.2156
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0895: real time    0.0895
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.3718: real time    1.3729

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.4290958E-04  (-0.4149544E-04)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7908885 magnetization 

 Broyden mixing:
  rms(total) = 0.23917E-02    rms(broyden)= 0.23917E-02
  rms(prec ) = 0.36264E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6660
  1.0441  1.9770  1.9770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.00249124
  -Hartree energ DENC   =       -70.39968313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54178731
  PAW double counting   =      3719.06450295    -3724.73192029
  entropy T*S    EENTRO =        -0.00697842
  eigenvalues    EBANDS =       123.59651160
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.20219191 eV

  energy without entropy =      -50.19521349  energy(sigma->0) =      -50.19870270


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0454
    SETDIJ:  cpu time    0.0056: real time    0.0056
     EDDAV:  cpu time    1.1661: real time    1.1673
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.0932: real time    0.0932
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    1.3142: real time    1.3154

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.2270378E-05  (-0.7545714E-06)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7908684 magnetization 

 Broyden mixing:
  rms(total) = 0.39490E-03    rms(broyden)= 0.39486E-03
  rms(prec ) = 0.64458E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6158
  2.5076  1.8831  0.9909  1.0816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.00249124
  -Hartree energ DENC   =       -70.40665788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54240513
  PAW double counting   =      3718.20631876    -3723.87403802
  entropy T*S    EENTRO =        -0.00698457
  eigenvalues    EBANDS =       123.60317432
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.20219418 eV

  energy without entropy =      -50.19520961  energy(sigma->0) =      -50.19870190


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




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0567: real time    0.0652
    SETDIJ:  cpu time    0.0066: real time    0.0080
     EDDAV:  cpu time    0.9152: real time    0.9173
       DOS:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.9808: real time    0.9928

 eigenvalue-minimisations  :  1050
 total energy-change (2. order) :-0.2722136E-06  (-0.9345911E-07)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7908684 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1543.00249124
  -Hartree energ DENC   =       -70.40648654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54240603
  PAW double counting   =      3718.11700623    -3723.78472000
  entropy T*S    EENTRO =        -0.00698453
  eigenvalues    EBANDS =       123.60299630
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.20219445 eV

  energy without entropy =      -50.19520992  energy(sigma->0) =      -50.19870219


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9782       2 -41.9782       3 -41.9782       4 -41.9782       5 -41.9782
       6 -41.9782       7 -41.9782       8 -41.9782
 
 
 
 E-fermi :  17.0565     XC(G=0): -14.8073     alpha+bet :-22.8049

 Fermi energy:        17.0564989073

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0141      2.00000
      2      -5.7132      2.00000
      3      -1.6136      2.00000
      4      -1.5946      2.00000
      5       1.6015      2.00000
      6       2.2161      2.00000
      7       2.6886      2.00000
      8       3.1922      2.00000
      9       4.5686      2.00000
     10       6.6619      2.00000
     11       6.9641      2.00000
     12       6.9999      2.00000
     13       8.6979      2.00000
     14       9.0723      2.00000
     15      12.3188      2.00000
     16      17.5202      0.00000
     17      17.8277      0.00000
     18      17.9672      0.00000
     19      19.0911      0.00000
     20      20.2165      0.00000
     21      20.2622      0.00000
     22      20.9249      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1270      2.00000
      2      -4.3434      2.00000
      3      -3.9058      2.00000
      4      -1.3954      2.00000
      5       0.6305      2.00000
      6       1.2771      2.00000
      7       1.9699      2.00000
      8       2.5652      2.00000
      9       4.2105      2.00000
     10       4.6519      2.00000
     11       5.5103      2.00000
     12       6.2069      2.00000
     13       6.3437      2.00000
     14      11.0894      2.00000
     15      14.7881      2.00000
     16      14.9284      2.00000
     17      18.5466      0.00000
     18      20.1123      0.00000
     19      21.1554      0.00000
     20      22.7611      0.00000
     21      23.2898      0.00000
     22      23.4271      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3603      2.00000
      2      -5.1812      2.00000
      3      -3.8026      2.00000
      4      -2.7097      2.00000
      5      -0.0824      2.00000
      6       0.1430      2.00000
      7       2.2432      2.00000
      8       3.7068      2.00000
      9       4.6368      2.00000
     10       4.7868      2.00000
     11       5.9164      2.00000
     12       8.5709      2.00000
     13       9.1191      2.00000
     14       9.4797      2.00000
     15      13.3595      2.00000
     16      15.1059      2.00000
     17      17.4797      0.00000
     18      18.1389      0.00000
     19      20.9666      0.00000
     20      22.9357      0.00000
     21      23.2182      0.00000
     22      23.2430      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7582      2.00000
      2      -5.2128      2.00000
      3      -3.6677      2.00000
      4      -1.4889      2.00000
      5       0.3642      2.00000
      6       2.0241      2.00000
      7       4.0354      2.00000
      8       4.5378      2.00000
      9       4.6769      2.00000
     10       4.6840      2.00000
     11       7.7075      2.00000
     12       8.4731      2.00000
     13      10.1469      2.00000
     14      10.3994      2.00000
     15      13.0087      2.00000
     16      15.8462      2.00000
     17      16.3578      2.00000
     18      17.5003      0.00000
     19      18.6175      0.00000
     20      19.2447      0.00000
     21      19.4129      0.00000
     22      21.7285      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8498      2.00000
      2      -6.0115      2.00000
      3      -4.8734      2.00000
      4      -0.7452      2.00000
      5      -0.4525      2.00000
      6       1.6334      2.00000
      7       2.5320      2.00000
      8       5.3542      2.00000
      9       5.7555      2.00000
     10       6.8666      2.00000
     11       6.9555      2.00000
     12       7.6145      2.00000
     13       8.2995      2.00000
     14      11.0705      2.00000
     15      14.5779      2.00000
     16      17.4040      0.00000
     17      17.8340      0.00000
     18      18.3872      0.00000
     19      19.2178      0.00000
     20      20.5409      0.00000
     21      21.3936      0.00000
     22      22.6876      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5485      2.00000
      2      -4.8493      2.00000
      3      -2.8391      2.00000
      4      -2.4344      2.00000
      5      -1.0756      2.00000
      6       1.6165      2.00000
      7       1.8858      2.00000
      8       2.6660      2.00000
      9       4.0903      2.00000
     10       4.1560      2.00000
     11       5.4471      2.00000
     12       5.7814      2.00000
     13       8.5548      2.00000
     14       8.6537      2.00000
     15      17.1292      0.30384
     16      20.1081      0.00000
     17      20.3574      0.00000
     18      21.0966      0.00000
     19      21.3829      0.00000
     20      21.8573      0.00000
     21      22.4460      0.00000
     22      22.9809      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8716      2.00000
      2      -6.0638      2.00000
      3      -5.2465      2.00000
      4      -0.7164      2.00000
      5      -0.7010      2.00000
      6      -0.4401      2.00000
      7       2.0232      2.00000
      8       2.6748      2.00000
      9       3.2178      2.00000
     10       4.6580      2.00000
     11       7.1814      2.00000
     12       7.4825      2.00000
     13       8.0189      2.00000
     14      11.8427      2.00000
     15      15.8717      2.00000
     16      16.6720      2.00000
     17      19.4240      0.00000
     18      19.9618      0.00000
     19      20.7778      0.00000
     20      21.8728      0.00000
     21      23.3502      0.00000
     22      24.4500      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0233      2.00000
      2      -7.4791      2.00000
      3      -3.7722      2.00000
      4      -1.7178      2.00000
      5      -0.4105      2.00000
      6       0.3271      2.00000
      7       2.2446      2.00000
      8       4.0984      2.00000
      9       5.8383      2.00000
     10       8.1803      2.00000
     11       8.5691      2.00000
     12      10.3211      2.00000
     13      10.6190      2.00000
     14      12.2802      2.00000
     15      13.3644      2.00000
     16      15.0239      2.00000
     17      16.5042      2.00000
     18      16.6162      2.00000
     19      17.2942      0.00078
     20      19.7710      0.00000
     21      22.6661      0.00000
     22      22.7928      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0872      2.00000
      2      -7.2948      2.00000
      3      -3.4192      2.00000
      4      -2.8090      2.00000
      5      -0.0612      2.00000
      6      -0.0593      2.00000
      7       2.9494      2.00000
      8       5.1683      2.00000
      9       5.7980      2.00000
     10       7.2765      2.00000
     11       8.6377      2.00000
     12      10.4465      2.00000
     13      10.5519      2.00000
     14      11.1071      2.00000
     15      14.1171      2.00000
     16      14.5811      2.00000
     17      16.8501      1.99649
     18      17.3079      0.00038
     19      17.9901      0.00000
     20      19.2083      0.00000
     21      21.8080      0.00000
     22      22.9444      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6047      2.00000
      2      -6.0665      2.00000
      3      -5.5645      2.00000
      4      -1.7010      2.00000
      5      -0.8209      2.00000
      6       0.6322      2.00000
      7       2.7485      2.00000
      8       3.1976      2.00000
      9       3.3510      2.00000
     10       3.4456      2.00000
     11       6.9782      2.00000
     12       7.6143      2.00000
     13       8.6735      2.00000
     14      10.7010      2.00000
     15      15.6991      2.00000
     16      18.1493      0.00000
     17      19.5797      0.00000
     18      20.2177      0.00000
     19      20.5146      0.00000
     20      21.1819      0.00000
     21      21.6883      0.00000
     22      22.5190      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7376      2.00000
      2      -4.1344      2.00000
      3      -2.5235      2.00000
      4      -2.3868      2.00000
      5      -1.0007      2.00000
      6       0.5458      2.00000
      7       0.5943      2.00000
      8       2.5713      2.00000
      9       3.4023      2.00000
     10       5.6882      2.00000
     11       5.6992      2.00000
     12       5.8117      2.00000
     13       8.9324      2.00000
     14       9.3446      2.00000
     15      18.6007      0.00000
     16      18.8258      0.00000
     17      20.2210      0.00000
     18      20.5707      0.00000
     19      21.0728      0.00000
     20      21.8742      0.00000
     21      22.3882      0.00000
     22      23.3969      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9733      2.00000
      2      -5.8938      2.00000
      3      -4.0786      2.00000
      4      -1.5296      2.00000
      5      -1.0243      2.00000
      6       1.6656      2.00000
      7       2.9838      2.00000
      8       4.6027      2.00000
      9       5.3566      2.00000
     10       6.6472      2.00000
     11       7.2700      2.00000
     12       8.0370      2.00000
     13       8.9779      2.00000
     14      12.2038      2.00000
     15      15.2125      2.00000
     16      15.9754      2.00000
     17      18.2450      0.00000
     18      18.3541      0.00000
     19      19.5871      0.00000
     20      20.3272      0.00000
     21      21.3992      0.00000
     22      22.0262      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7609      2.00000
      2      -5.2200      2.00000
      3      -3.4281      2.00000
      4      -1.4690      2.00000
      5      -0.2082      2.00000
      6       1.5560      2.00000
      7       3.8519      2.00000
      8       4.5130      2.00000
      9       4.9866      2.00000
     10       5.9833      2.00000
     11       7.9577      2.00000
     12       8.2564      2.00000
     13      10.1261      2.00000
     14      10.1919      2.00000
     15      12.9149      2.00000
     16      15.7041      2.00000
     17      16.5385      2.00000
     18      18.2251      0.00000
     19      18.4168      0.00000
     20      18.4824      0.00000
     21      18.9303      0.00000
     22      21.5804      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3023      2.00000
      2      -5.3871      2.00000
      3      -3.4101      2.00000
      4      -3.1673      2.00000
      5       0.6117      2.00000
      6       0.6498      2.00000
      7       1.0795      2.00000
      8       3.3994      2.00000
      9       3.6288      2.00000
     10       6.0101      2.00000
     11       7.1350      2.00000
     12       8.6502      2.00000
     13       8.7440      2.00000
     14       8.9714      2.00000
     15      13.4692      2.00000
     16      15.4045      2.00000
     17      16.9829      1.70213
     18      18.3511      0.00000
     19      21.0141      0.00000
     20      21.3901      0.00000
     21      22.4915      0.00000
     22      22.6548      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2489      2.00000
      2      -3.7730      2.00000
      3      -3.4382      2.00000
      4      -1.8675      2.00000
      5      -0.1040      2.00000
      6       0.9411      2.00000
      7       1.9185      2.00000
      8       2.5945      2.00000
      9       2.8551      2.00000
     10       5.5274      2.00000
     11       6.3596      2.00000
     12       6.4192      2.00000
     13       7.8471      2.00000
     14       9.2056      2.00000
     15      14.8659      2.00000
     16      15.8219      2.00000
     17      19.4321      0.00000
     18      20.7523      0.00000
     19      21.0158      0.00000
     20      21.4430      0.00000
     21      22.9873      0.00000
     22      23.5430      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0746      2.00000
      2      -5.3042      2.00000
      3      -2.0942      2.00000
      4      -1.4661      2.00000
      5       1.3148      2.00000
      6       2.4544      2.00000
      7       2.8100      2.00000
      8       2.9066      2.00000
      9       4.7582      2.00000
     10       5.9973      2.00000
     11       6.1331      2.00000
     12       6.6589      2.00000
     13       9.7158      2.00000
     14      10.8619      2.00000
     15      13.3353      2.00000
     16      15.9323      2.00000
     17      16.2222      2.00000
     18      17.6432      0.00000
     19      20.1160      0.00000
     20      20.3122      0.00000
     21      20.7208      0.00000
     22      21.8445      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0078      2.00000
      2      -8.3795      2.00000
      3      -0.8985      2.00000
      4       1.1934      2.00000
      5       2.0022      2.00000
      6       2.2736      2.00000
      7       2.4644      2.00000
      8       3.9074      2.00000
      9       3.9456      2.00000
     10       5.3401      2.00000
     11       5.6361      2.00000
     12       6.3435      2.00000
     13       8.3601      2.00000
     14       9.0242      2.00000
     15      13.1081      2.00000
     16      17.9339      0.00000
     17      18.7183      0.00000
     18      18.8268      0.00000
     19      20.3232      0.00000
     20      20.8338      0.00000
     21      20.8576      0.00000
     22      21.3426      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0744      2.00000
      2      -6.7586      2.00000
      3      -3.1822      2.00000
      4      -0.9568      2.00000
      5      -0.6285      2.00000
      6       2.1446      2.00000
      7       2.4776      2.00000
      8       2.9535      2.00000
      9       3.3118      2.00000
     10       4.7933      2.00000
     11       4.8583      2.00000
     12       6.4024      2.00000
     13       8.0192      2.00000
     14      12.9353      2.00000
     15      14.9767      2.00000
     16      15.7944      2.00000
     17      16.9874      1.67174
     18      17.9950      0.00000
     19      21.1368      0.00000
     20      22.1308      0.00000
     21      23.4978      0.00000
     22      23.7294      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4913      2.00000
      2      -5.4104      2.00000
      3      -4.1295      2.00000
      4      -3.9237      2.00000
      5      -1.6626      2.00000
      6       0.1018      2.00000
      7       3.1460      2.00000
      8       4.0881      2.00000
      9       5.6601      2.00000
     10       6.5285      2.00000
     11       6.9947      2.00000
     12       8.3726      2.00000
     13       9.4081      2.00000
     14      11.1137      2.00000
     15      11.1844      2.00000
     16      12.6448      2.00000
     17      18.1575      0.00000
     18      19.1439      0.00000
     19      20.6724      0.00000
     20      21.5005      0.00000
     21      22.7887      0.00000
     22      22.9475      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8109      2.00000
      2      -7.9429      2.00000
      3      -3.0536      2.00000
      4      -0.6275      2.00000
      5       2.1262      2.00000
      6       2.6225      2.00000
      7       2.8377      2.00000
      8       4.7513      2.00000
      9       5.4775      2.00000
     10       5.6527      2.00000
     11       5.9437      2.00000
     12       7.5517      2.00000
     13       7.6515      2.00000
     14      11.8183      2.00000
     15      14.4677      2.00000
     16      16.0383      2.00000
     17      16.5308      2.00000
     18      17.0460      1.11764
     19      17.5829      0.00000
     20      18.4419      0.00000
     21      22.4927      0.00000
     22      23.3322      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7910      2.00000
      2      -7.4318      2.00000
      3      -5.2138      2.00000
      4      -2.9983      2.00000
      5       1.1065      2.00000
      6       3.8856      2.00000
      7       4.4373      2.00000
      8       5.4798      2.00000
      9       6.4022      2.00000
     10       6.6088      2.00000
     11       6.8359      2.00000
     12       6.9362      2.00000
     13       7.5270      2.00000
     14       9.3806      2.00000
     15      13.8276      2.00000
     16      17.2838      0.00131
     17      17.5191      0.00000
     18      18.5014      0.00000
     19      18.6131      0.00000
     20      21.6266      0.00000
     21      22.2741      0.00000
     22      23.3230      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4460      2.00000
      2      -6.5030      2.00000
      3      -2.9458      2.00000
      4      -1.6212      2.00000
      5      -0.4812      2.00000
      6      -0.4458      2.00000
      7       0.5126      2.00000
      8       1.7776      2.00000
      9       5.2033      2.00000
     10       5.3156      2.00000
     11       6.4651      2.00000
     12       6.8414      2.00000
     13      10.1426      2.00000
     14      10.6908      2.00000
     15      15.1914      2.00000
     16      17.2106      0.02933
     17      19.2775      0.00000
     18      20.4366      0.00000
     19      20.5872      0.00000
     20      21.9118      0.00000
     21      22.3624      0.00000
     22      22.8971      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3217      2.00000
      2      -5.1518      2.00000
      3      -4.3938      2.00000
      4      -3.3308      2.00000
      5      -2.8782      2.00000
      6      -2.5919      2.00000
      7       4.0352      2.00000
      8       4.6107      2.00000
      9       5.2955      2.00000
     10       6.0279      2.00000
     11       7.0255      2.00000
     12       7.0764      2.00000
     13       8.8415      2.00000
     14      12.1292      2.00000
     15      15.4228      2.00000
     16      16.9015      1.97165
     17      17.5152      0.00000
     18      18.1303      0.00000
     19      19.3600      0.00000
     20      21.2499      0.00000
     21      21.8491      0.00000
     22      21.8868      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0260      2.00000
      2      -6.7488      2.00000
      3      -6.4147      2.00000
      4      -4.2605      2.00000
      5       1.3054      2.00000
      6       2.1629      2.00000
      7       4.2254      2.00000
      8       4.8452      2.00000
      9       6.6606      2.00000
     10       7.2888      2.00000
     11       8.1563      2.00000
     12       8.2041      2.00000
     13      11.4914      2.00000
     14      12.2680      2.00000
     15      12.5116      2.00000
     16      13.9351      2.00000
     17      16.5280      2.00000
     18      16.8181      1.99925
     19      18.0066      0.00000
     20      18.7753      0.00000
     21      22.4863      0.00000
     22      22.4891      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2124      2.00000
      2      -6.2028      2.00000
      3      -6.1226      2.00000
      4      -5.1424      2.00000
      5       0.7406      2.00000
      6       3.2891      2.00000
      7       3.8841      2.00000
      8       6.0751      2.00000
      9       6.4933      2.00000
     10       7.1308      2.00000
     11       7.3296      2.00000
     12       8.6188      2.00000
     13      11.0272      2.00000
     14      11.2924      2.00000
     15      12.9272      2.00000
     16      14.4249      2.00000
     17      16.7835      1.99989
     18      17.3843      0.00000
     19      17.7080      0.00000
     20      18.3854      0.00000
     21      21.5414      0.00000
     22      22.6467      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5301      2.00000
      2      -5.4919      2.00000
      3      -5.1502      2.00000
      4      -3.3728      2.00000
      5      -3.3646      2.00000
      6      -1.7830      2.00000
      7       3.8343      2.00000
      8       5.2143      2.00000
      9       5.6377      2.00000
     10       5.8874      2.00000
     11       6.4552      2.00000
     12       8.3122      2.00000
     13       8.3305      2.00000
     14      10.5339      2.00000
     15      16.1408      2.00000
     16      17.7980      0.00000
     17      17.8837      0.00000
     18      18.4685      0.00000
     19      18.8902      0.00000
     20      19.4727      0.00000
     21      21.4745      0.00000
     22      22.0363      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0212      2.00000
      2      -5.5079      2.00000
      3      -2.4518      2.00000
      4      -1.5734      2.00000
      5      -1.4988      2.00000
      6      -0.3533      2.00000
      7       0.4548      2.00000
      8       1.3413      2.00000
      9       3.5969      2.00000
     10       6.0107      2.00000
     11       7.2635      2.00000
     12       7.2693      2.00000
     13      10.2989      2.00000
     14      11.7796      2.00000
     15      15.1539      2.00000
     16      18.3613      0.00000
     17      18.8124      0.00000
     18      20.2804      0.00000
     19      20.4088      0.00000
     20      21.1657      0.00000
     21      21.4193      0.00000
     22      21.6806      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1593      2.00000
      2      -6.8262      2.00000
      3      -4.8733      2.00000
      4      -3.5190      2.00000
      5       1.5021      2.00000
      6       2.6562      2.00000
      7       3.5385      2.00000
      8       5.6965      2.00000
      9       6.2258      2.00000
     10       6.5661      2.00000
     11       6.9023      2.00000
     12       7.9669      2.00000
     13       8.1094      2.00000
     14      10.1774      2.00000
     15      14.1599      2.00000
     16      16.2697      2.00000
     17      17.9589      0.00000
     18      18.7471      0.00000
     19      19.0875      0.00000
     20      21.2938      0.00000
     21      21.3304      0.00000
     22      23.5631      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8171      2.00000
      2      -7.9399      2.00000
      3      -2.3546      2.00000
      4      -1.6902      2.00000
      5       1.5821      2.00000
      6       2.5952      2.00000
      7       3.6559      2.00000
      8       4.9119      2.00000
      9       5.2589      2.00000
     10       5.4723      2.00000
     11       6.8212      2.00000
     12       7.2109      2.00000
     13       8.1119      2.00000
     14      11.3881      2.00000
     15      14.3649      2.00000
     16      16.3289      2.00000
     17      17.0381      1.20520
     18      17.3078      0.00038
     19      17.4169      0.00000
     20      18.7393      0.00000
     21      19.9827      0.00000
     22      21.6388      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3122      2.00000
      2      -5.7275      2.00000
      3      -4.7910      2.00000
      4      -2.7739      2.00000
      5      -1.2776      2.00000
      6      -0.9357      2.00000
      7       2.6468      2.00000
      8       5.5757      2.00000
      9       5.6592      2.00000
     10       6.1036      2.00000
     11       7.5165      2.00000
     12       8.1226      2.00000
     13       9.4431      2.00000
     14       9.8133      2.00000
     15      11.2381      2.00000
     16      14.0382      2.00000
     17      19.0801      0.00000
     18      19.2390      0.00000
     19      19.4539      0.00000
     20      20.6509      0.00000
     21      20.7027      0.00000
     22      21.8853      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4448      2.00000
      2      -6.1232      2.00000
      3      -2.7647      2.00000
      4      -1.7226      2.00000
      5      -0.0055      2.00000
      6       0.7946      2.00000
      7       1.8407      2.00000
      8       3.4009      2.00000
      9       3.8703      2.00000
     10       4.1761      2.00000
     11       4.7600      2.00000
     12       7.8921      2.00000
     13       9.4669      2.00000
     14      10.0115      2.00000
     15      15.5651      2.00000
     16      17.5905      0.00000
     17      18.1103      0.00000
     18      18.7056      0.00000
     19      20.4057      0.00000
     20      20.6917      0.00000
     21      21.8480      0.00000
     22      23.0057      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1898      2.00000
      2      -8.0762      2.00000
      3      -0.4860      2.00000
      4       0.6406      2.00000
      5       1.6812      2.00000
      6       1.8238      2.00000
      7       3.0562      2.00000
      8       4.1099      2.00000
      9       4.1189      2.00000
     10       4.6305      2.00000
     11       4.6721      2.00000
     12       7.4133      2.00000
     13       7.5967      2.00000
     14      11.0053      2.00000
     15      14.4775      2.00000
     16      15.7695      2.00000
     17      17.9539      0.00000
     18      18.2869      0.00000
     19      19.8415      0.00000
     20      20.8881      0.00000
     21      21.8473      0.00000
     22      23.1599      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
  9.239  12.263   0.001   0.001   0.001  -0.002  -0.001  -0.002
 12.263  16.276   0.001   0.001   0.001  -0.003  -0.002  -0.002
  0.001   0.001  -3.477   0.000  -0.000   6.802  -0.001  -0.000
  0.001   0.001   0.000  -3.470  -0.002  -0.001   6.789   0.003
  0.001   0.001  -0.000  -0.002  -3.478  -0.000   0.003   6.803
 -0.002  -0.003   6.802  -0.001  -0.000 -15.388   0.002   0.001
 -0.001  -0.002  -0.001   6.789   0.003   0.002 -15.364  -0.006
 -0.002  -0.002  -0.000   0.003   6.803   0.001  -0.006 -15.389
 total augmentation occupancy for first ion, spin component:           1
  8.849  -4.227  -0.084  -0.042  -0.063  -0.004  -0.003  -0.004
 -4.227   2.209   0.034   0.016   0.033  -0.001   0.000  -0.000
 -0.084   0.034   1.722   0.067   0.035   0.163   0.010   0.004
 -0.042   0.016   0.067   1.484   0.001   0.010   0.097   0.006
 -0.063   0.033   0.035   0.001   1.804   0.004   0.006   0.174
 -0.004  -0.001   0.163   0.010   0.004   0.018   0.001   0.000
 -0.003   0.000   0.010   0.097   0.006   0.001   0.012   0.001
 -0.004  -0.000   0.004   0.006   0.174   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0976: real time    0.0976
    FORLOC:  cpu time    0.0041: real time    0.0041
    FORNL :  cpu time    0.2355: real time    0.2356
    STRESS:  cpu time    0.4737: real time    0.4737
    FORCOR:  cpu time    0.0468: real time    0.0468
    FORHAR:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0010: real time    0.0010
    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   149.53378   149.53378   149.53378
  Ewald    -464.40507  -477.91230  -600.68751    -7.26518   -14.74934    38.61276
  Hartree    21.41728    25.07191    23.91616    -5.01659    -9.84035     7.67817
  E(xc)    -126.73427  -126.75997  -126.87464     0.00031    -0.19112     0.20564
  Local     -51.37988   -45.57470    55.65638    12.14140    22.78881   -40.38159
  n-local   -24.39796   -24.58543   -37.51487     0.28457     2.14621     1.05983
  augment    -3.32034    -3.28061    -3.05016    -0.01044    -0.00422    -0.04609
  Kinetic   515.84211   518.70054   627.25655    -2.96569   -15.22354   -13.06899
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      16.55566    15.19322    88.23569    -2.83163   -15.07354    -5.94027
  in kB     754.44276   692.35598  4020.90665  -129.03759  -686.90247  -270.69854
  external pressure =     1822.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.181E+01 0.237E+01 0.329E+00   -.243E+01 -.293E+01 -.695E+00   0.224E+00 0.119E+01 0.635E+00   -.547E-04 0.404E-03 -.888E-04
   -.181E+01 -.237E+01 -.329E+00   0.243E+01 0.293E+01 0.695E+00   -.224E+00 -.119E+01 -.635E+00   0.547E-04 -.404E-03 0.888E-04
   0.181E+01 0.237E+01 0.329E+00   -.243E+01 -.293E+01 -.695E+00   0.224E+00 0.119E+01 0.635E+00   -.547E-04 0.404E-03 -.888E-04
   -.181E+01 -.237E+01 -.329E+00   0.243E+01 0.293E+01 0.695E+00   -.224E+00 -.119E+01 -.635E+00   0.547E-04 -.404E-03 0.888E-04
   0.181E+01 0.237E+01 0.329E+00   -.243E+01 -.293E+01 -.695E+00   0.224E+00 0.119E+01 0.635E+00   -.547E-04 0.404E-03 -.888E-04
   -.181E+01 -.237E+01 -.329E+00   0.243E+01 0.293E+01 0.695E+00   -.224E+00 -.119E+01 -.635E+00   0.547E-04 -.404E-03 0.888E-04
   0.181E+01 0.237E+01 0.329E+00   -.243E+01 -.293E+01 -.695E+00   0.224E+00 0.119E+01 0.635E+00   -.547E-04 0.404E-03 -.888E-04
   -.181E+01 -.237E+01 -.329E+00   0.243E+01 0.293E+01 0.695E+00   -.224E+00 -.119E+01 -.635E+00   0.547E-04 -.404E-03 0.888E-04
 -----------------------------------------------------------------------------------------------
   -.158E-12 0.238E-11 0.257E-11   0.355E-14 -.977E-14 0.444E-14   0.278E-16 -.222E-15 0.222E-15   0.525E-15 -.773E-14 -.458E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.81173     -2.03784     -1.51232        -0.398623      0.628711      0.268483
      2.17912     -2.49033     -1.58562         0.398623     -0.628711     -0.268483
      2.09298     -0.64532      0.40839        -0.398623      0.628711      0.268483
      3.46038     -1.09781      0.33509         0.398623     -0.628711     -0.268483
      1.64543      0.24718     -1.12337        -0.398623      0.628711      0.268483
      3.01282     -0.20531     -1.19667         0.398623     -0.628711     -0.268483
      3.27704     -1.64258     -1.36570        -0.398623      0.628711      0.268483
      4.64444     -2.09507     -1.43900         0.398623     -0.628711     -0.268483
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.20219445 eV

  energy  without entropy=      -50.19520992  energy(sigma->0) =      -50.19870219
 
 d Force =-0.1957386E-01[-0.617E-01, 0.226E-01]  d Energy =-0.2072702E-01 0.115E-02
 d Force = 0.4400165E-01[ 0.721E-01, 0.159E-01]  d Ewald  = 0.4023502E-01 0.377E-02


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


    POTLOK:  cpu time    0.0492: real time    0.0492


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




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


    WAVPRE:  cpu time    0.0096: real time    0.0096
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0423: real time    0.0423
     LOOP+:  cpu time    8.4808: real time    8.4977


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


    POTLOK:  cpu time    0.0468: real time    0.0468
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.0810: real time    1.0814
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.1028: real time    0.1030
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.2401: real time    1.2407

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.2096431E-01  (-0.5661794E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7918421 magnetization 

 Broyden mixing:
  rms(total) = 0.37828E-01    rms(broyden)= 0.37781E-01
  rms(prec ) = 0.76899E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96782980
  -Hartree energ DENC   =       -70.48829809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54401583
  PAW double counting   =      3718.13153843    -3723.79919034
  entropy T*S    EENTRO =        -0.00526743
  eigenvalues    EBANDS =       123.62579360
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22315849 eV

  energy without entropy =      -50.21789106  energy(sigma->0) =      -50.22052478


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0553: real time    0.0554
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    1.2112: real time    1.2113
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0878: real time    0.0878
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.3638: real time    1.3639

 eigenvalue-minimisations  :  1906
 total energy-change (2. order) :-0.3835662E-02  (-0.6748142E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7924602 magnetization 

 Broyden mixing:
  rms(total) = 0.20953E-01    rms(broyden)= 0.20950E-01
  rms(prec ) = 0.41651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7924
  1.7924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96782980
  -Hartree energ DENC   =       -70.50619779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54449407
  PAW double counting   =      3719.26335123    -3724.92939761
  entropy T*S    EENTRO =        -0.00512969
  eigenvalues    EBANDS =       123.63763613
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22699415 eV

  energy without entropy =      -50.22186446  energy(sigma->0) =      -50.22442931


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0477
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.0890: real time    1.0893
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0888: real time    0.0888
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2345: real time    1.2349

 eigenvalue-minimisations  :  1684
 total energy-change (2. order) : 0.9913841E-03  (-0.2527493E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7924056 magnetization 

 Broyden mixing:
  rms(total) = 0.21540E-02    rms(broyden)= 0.21527E-02
  rms(prec ) = 0.35070E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5140
  1.0132  2.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96782980
  -Hartree energ DENC   =       -70.54646605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54685916
  PAW double counting   =      3717.64041920    -3723.30773338
  entropy T*S    EENTRO =        -0.00505994
  eigenvalues    EBANDS =       123.67772873
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22600277 eV

  energy without entropy =      -50.22094283  energy(sigma->0) =      -50.22347280


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0453
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.1028: real time    1.1029
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0887: real time    0.0887
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2459: real time    1.2460

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2081689E-04  (-0.2223277E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7924156 magnetization 

 Broyden mixing:
  rms(total) = 0.15859E-02    rms(broyden)= 0.15859E-02
  rms(prec ) = 0.24307E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6770
  1.0893  1.9708  1.9708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96782980
  -Hartree energ DENC   =       -70.54423811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54668020
  PAW double counting   =      3717.41576460    -3723.08289298
  entropy T*S    EENTRO =        -0.00505836
  eigenvalues    EBANDS =       123.67547155
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22602359 eV

  energy without entropy =      -50.22096523  energy(sigma->0) =      -50.22349441


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0444
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.9924: real time    0.9926
       DOS:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    1.0446: real time    1.0447

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) : 0.2468782E-06  (-0.3415557E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7924156 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96782980
  -Hartree energ DENC   =       -70.54408155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54666609
  PAW double counting   =      3716.87838807    -3722.54536846
  entropy T*S    EENTRO =        -0.00505666
  eigenvalues    EBANDS =       123.67517965
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22602334 eV

  energy without entropy =      -50.22096668  energy(sigma->0) =      -50.22349501


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9746       2 -41.9746       3 -41.9746       4 -41.9746       5 -41.9746
       6 -41.9746       7 -41.9746       8 -41.9746
 
 
 
 E-fermi :  17.0731     XC(G=0): -14.8059     alpha+bet :-22.8049

 Fermi energy:        17.0730919132

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0166      2.00000
      2      -5.7109      2.00000
      3      -1.6533      2.00000
      4      -1.6136      2.00000
      5       1.5807      2.00000
      6       2.2044      2.00000
      7       2.7677      2.00000
      8       3.2347      2.00000
      9       4.4456      2.00000
     10       6.7376      2.00000
     11       7.0465      2.00000
     12       7.1205      2.00000
     13       8.5993      2.00000
     14       8.9133      2.00000
     15      12.3783      2.00000
     16      17.5369      0.00000
     17      18.0251      0.00000
     18      18.2275      0.00000
     19      18.9370      0.00000
     20      19.9902      0.00000
     21      20.3740      0.00000
     22      20.7897      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1298      2.00000
      2      -4.3432      2.00000
      3      -3.9093      2.00000
      4      -1.4276      2.00000
      5       0.5589      2.00000
      6       1.3213      2.00000
      7       2.0815      2.00000
      8       2.5448      2.00000
      9       4.3307      2.00000
     10       4.6431      2.00000
     11       5.4795      2.00000
     12       6.2154      2.00000
     13       6.2295      2.00000
     14      11.2469      2.00000
     15      14.5841      2.00000
     16      14.8921      2.00000
     17      18.7022      0.00000
     18      19.9102      0.00000
     19      21.2430      0.00000
     20      22.9137      0.00000
     21      23.3305      0.00000
     22      23.4248      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3630      2.00000
      2      -5.1884      2.00000
      3      -3.8127      2.00000
      4      -2.7121      2.00000
      5      -0.0546      2.00000
      6       0.1057      2.00000
      7       2.3330      2.00000
      8       3.7615      2.00000
      9       4.6251      2.00000
     10       4.6879      2.00000
     11       5.9481      2.00000
     12       8.5534      2.00000
     13       9.0890      2.00000
     14       9.4727      2.00000
     15      13.4764      2.00000
     16      15.3893      2.00000
     17      17.1701      0.16990
     18      17.9789      0.00000
     19      21.0021      0.00000
     20      22.7757      0.00000
     21      23.3180      0.00000
     22      23.3798      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7609      2.00000
      2      -5.2106      2.00000
      3      -3.6725      2.00000
      4      -1.5374      2.00000
      5       0.3162      2.00000
      6       2.1184      2.00000
      7       4.0467      2.00000
      8       4.4452      2.00000
      9       4.7106      2.00000
     10       4.7509      2.00000
     11       7.7536      2.00000
     12       8.5225      2.00000
     13       9.9510      2.00000
     14      10.3975      2.00000
     15      13.0284      2.00000
     16      15.7789      2.00000
     17      16.3780      2.00000
     18      17.9327      0.00000
     19      18.6032      0.00000
     20      19.3044      0.00000
     21      19.4518      0.00000
     22      21.5790      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8521      2.00000
      2      -6.0170      2.00000
      3      -4.8744      2.00000
      4      -0.8160      2.00000
      5      -0.4353      2.00000
      6       1.7206      2.00000
      7       2.4316      2.00000
      8       5.4720      2.00000
      9       5.8806      2.00000
     10       6.8094      2.00000
     11       6.9753      2.00000
     12       7.4937      2.00000
     13       8.3288      2.00000
     14      10.8907      2.00000
     15      14.6694      2.00000
     16      17.7466      0.00000
     17      17.7719      0.00000
     18      18.1766      0.00000
     19      19.2225      0.00000
     20      20.7180      0.00000
     21      21.3214      0.00000
     22      22.6829      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5511      2.00000
      2      -4.8616      2.00000
      3      -2.8246      2.00000
      4      -2.4423      2.00000
      5      -1.0858      2.00000
      6       1.6225      2.00000
      7       1.9871      2.00000
      8       2.7007      2.00000
      9       4.0502      2.00000
     10       4.0565      2.00000
     11       5.4790      2.00000
     12       5.6549      2.00000
     13       8.5798      2.00000
     14       8.8278      2.00000
     15      17.0090      1.63508
     16      20.0618      0.00000
     17      20.2938      0.00000
     18      21.1166      0.00000
     19      21.4274      0.00000
     20      22.0162      0.00000
     21      22.5834      0.00000
     22      22.9668      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8760      2.00000
      2      -6.0682      2.00000
      3      -5.2601      2.00000
      4      -0.7164      2.00000
      5      -0.6195      2.00000
      6      -0.4154      2.00000
      7       1.9529      2.00000
      8       2.6074      2.00000
      9       3.2270      2.00000
     10       4.6412      2.00000
     11       7.1929      2.00000
     12       7.5560      2.00000
     13       8.0249      2.00000
     14      11.9526      2.00000
     15      15.8447      2.00000
     16      16.5074      2.00000
     17      19.5790      0.00000
     18      19.9851      0.00000
     19      20.6399      0.00000
     20      21.9497      0.00000
     21      23.5109      0.00000
     22      24.3915      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0264      2.00000
      2      -7.4832      2.00000
      3      -3.7720      2.00000
      4      -1.7437      2.00000
      5      -0.3840      2.00000
      6       0.2713      2.00000
      7       2.2436      2.00000
      8       4.1338      2.00000
      9       5.9321      2.00000
     10       8.1793      2.00000
     11       8.6400      2.00000
     12      10.3008      2.00000
     13      10.5452      2.00000
     14      12.1167      2.00000
     15      13.3063      2.00000
     16      14.7887      2.00000
     17      16.7273      2.00000
     18      16.7624      1.99999
     19      17.3830      0.00001
     20      20.0940      0.00000
     21      22.5487      0.00000
     22      22.8579      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0916      2.00000
      2      -7.2975      2.00000
      3      -3.4068      2.00000
      4      -2.8184      2.00000
      5      -0.1281      2.00000
      6      -0.0800      2.00000
      7       2.9907      2.00000
      8       5.2740      2.00000
      9       5.8902      2.00000
     10       7.1698      2.00000
     11       8.6852      2.00000
     12      10.3980      2.00000
     13      10.5608      2.00000
     14      11.0389      2.00000
     15      13.9615      2.00000
     16      14.3939      2.00000
     17      16.9030      1.98387
     18      17.5380      0.00000
     19      18.1640      0.00000
     20      19.4109      0.00000
     21      21.8222      0.00000
     22      22.9044      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6102      2.00000
      2      -6.0721      2.00000
      3      -5.5716      2.00000
      4      -1.6831      2.00000
      5      -0.8104      2.00000
      6       0.7139      2.00000
      7       2.6887      2.00000
      8       3.1183      2.00000
      9       3.3242      2.00000
     10       3.4414      2.00000
     11       7.0896      2.00000
     12       7.5791      2.00000
     13       8.7174      2.00000
     14      10.7543      2.00000
     15      15.6888      2.00000
     16      18.0476      0.00000
     17      19.5680      0.00000
     18      20.2322      0.00000
     19      20.5610      0.00000
     20      21.1805      0.00000
     21      21.6839      0.00000
     22      22.5401      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7399      2.00000
      2      -4.1828      2.00000
      3      -2.4310      2.00000
      4      -2.3943      2.00000
      5      -1.0093      2.00000
      6       0.5043      2.00000
      7       0.6189      2.00000
      8       2.5619      2.00000
      9       3.4199      2.00000
     10       5.6517      2.00000
     11       5.6642      2.00000
     12       5.7988      2.00000
     13       8.9792      2.00000
     14       9.4433      2.00000
     15      18.4604      0.00000
     16      18.8423      0.00000
     17      20.3607      0.00000
     18      20.5448      0.00000
     19      21.0512      0.00000
     20      21.9295      0.00000
     21      22.4184      0.00000
     22      23.4808      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9764      2.00000
      2      -5.8972      2.00000
      3      -4.0737      2.00000
      4      -1.5761      2.00000
      5      -1.0317      2.00000
      6       1.7184      2.00000
      7       2.9173      2.00000
      8       4.6335      2.00000
      9       5.4728      2.00000
     10       6.6604      2.00000
     11       7.1802      2.00000
     12       8.0758      2.00000
     13       8.9683      2.00000
     14      11.8868      2.00000
     15      15.6534      2.00000
     16      16.1673      2.00000
     17      18.0657      0.00000
     18      18.2100      0.00000
     19      19.7355      0.00000
     20      20.2632      0.00000
     21      21.2322      0.00000
     22      21.9733      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7641      2.00000
      2      -5.2138      2.00000
      3      -3.4313      2.00000
      4      -1.5248      2.00000
      5      -0.2302      2.00000
      6       1.5666      2.00000
      7       3.8590      2.00000
      8       4.5928      2.00000
      9       5.0023      2.00000
     10       6.0535      2.00000
     11       7.8046      2.00000
     12       8.3293      2.00000
     13      10.0903      2.00000
     14      10.0915      2.00000
     15      13.0610      2.00000
     16      15.6726      2.00000
     17      16.5202      2.00000
     18      18.2477      0.00000
     19      18.4080      0.00000
     20      18.8066      0.00000
     21      18.8766      0.00000
     22      21.5702      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3062      2.00000
      2      -5.3907      2.00000
      3      -3.4291      2.00000
      4      -3.1590      2.00000
      5       0.5688      2.00000
      6       0.6877      2.00000
      7       1.0951      2.00000
      8       3.4920      2.00000
      9       3.5705      2.00000
     10       6.0027      2.00000
     11       7.2491      2.00000
     12       8.6380      2.00000
     13       8.7236      2.00000
     14       8.8628      2.00000
     15      13.5647      2.00000
     16      15.6445      2.00000
     17      16.7206      2.00000
     18      18.1965      0.00000
     19      21.0559      0.00000
     20      21.3790      0.00000
     21      22.5792      0.00000
     22      22.7273      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2510      2.00000
      2      -3.7794      2.00000
      3      -3.4645      2.00000
      4      -1.8410      2.00000
      5      -0.1173      2.00000
      6       0.9488      2.00000
      7       1.9303      2.00000
      8       2.5997      2.00000
      9       2.8833      2.00000
     10       5.5514      2.00000
     11       6.3064      2.00000
     12       6.4045      2.00000
     13       7.8382      2.00000
     14       9.3313      2.00000
     15      14.8324      2.00000
     16      15.6446      2.00000
     17      19.6014      0.00000
     18      20.8767      0.00000
     19      21.1576      0.00000
     20      21.5155      0.00000
     21      22.5711      0.00000
     22      23.6125      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0773      2.00000
      2      -5.2999      2.00000
      3      -2.1423      2.00000
      4      -1.4615      2.00000
      5       1.2927      2.00000
      6       2.4499      2.00000
      7       2.7628      2.00000
      8       2.9709      2.00000
      9       4.7750      2.00000
     10       6.0303      2.00000
     11       6.1817      2.00000
     12       6.6735      2.00000
     13       9.7176      2.00000
     14      10.6144      2.00000
     15      13.4129      2.00000
     16      16.2271      2.00000
     17      16.4186      2.00000
     18      17.6996      0.00000
     19      20.0325      0.00000
     20      20.0452      0.00000
     21      20.7575      0.00000
     22      21.7273      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0111      2.00000
      2      -8.3838      2.00000
      3      -0.9081      2.00000
      4       1.1853      2.00000
      5       1.9183      2.00000
      6       2.2636      2.00000
      7       2.4322      2.00000
      8       3.9620      2.00000
      9       4.0207      2.00000
     10       5.4027      2.00000
     11       5.7169      2.00000
     12       6.2988      2.00000
     13       8.2666      2.00000
     14       8.9455      2.00000
     15      13.2651      2.00000
     16      18.2252      0.00000
     17      18.8007      0.00000
     18      18.9033      0.00000
     19      20.2534      0.00000
     20      20.6159      0.00000
     21      20.8518      0.00000
     22      21.1879      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0794      2.00000
      2      -6.7614      2.00000
      3      -3.1859      2.00000
      4      -0.9929      2.00000
      5      -0.6347      2.00000
      6       2.2051      2.00000
      7       2.5562      2.00000
      8       2.9536      2.00000
      9       3.2836      2.00000
     10       4.8026      2.00000
     11       4.8866      2.00000
     12       6.3457      2.00000
     13       8.0008      2.00000
     14      13.1273      2.00000
     15      14.7640      2.00000
     16      15.7698      2.00000
     17      17.0014      1.68967
     18      17.9647      0.00000
     19      21.1902      0.00000
     20      22.0682      0.00000
     21      23.5416      0.00000
     22      23.8389      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4938      2.00000
      2      -5.4197      2.00000
      3      -4.1505      2.00000
      4      -3.9337      2.00000
      5      -1.6491      2.00000
      6       0.1677      2.00000
      7       3.1606      2.00000
      8       4.0892      2.00000
      9       5.6668      2.00000
     10       6.4503      2.00000
     11       7.0145      2.00000
     12       8.3992      2.00000
     13       9.3882      2.00000
     14      11.0663      2.00000
     15      11.2435      2.00000
     16      12.7170      2.00000
     17      18.1288      0.00000
     18      19.0328      0.00000
     19      20.7184      0.00000
     20      21.6229      0.00000
     21      22.8105      0.00000
     22      22.8431      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8138      2.00000
      2      -7.9486      2.00000
      3      -3.0637      2.00000
      4      -0.6579      2.00000
      5       2.2074      2.00000
      6       2.5697      2.00000
      7       2.8590      2.00000
      8       4.7593      2.00000
      9       5.3407      2.00000
     10       5.7368      2.00000
     11       5.8983      2.00000
     12       7.6384      2.00000
     13       7.7348      2.00000
     14      11.5442      2.00000
     15      14.5125      2.00000
     16      16.4145      2.00000
     17      16.4978      2.00000
     18      17.1464      0.30005
     19      17.5568      0.00000
     20      18.5136      0.00000
     21      22.4902      0.00000
     22      23.3050      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7936      2.00000
      2      -7.4380      2.00000
      3      -5.2228      2.00000
      4      -3.0001      2.00000
      5       1.0797      2.00000
      6       3.9493      2.00000
      7       4.4898      2.00000
      8       5.4530      2.00000
      9       6.3417      2.00000
     10       6.5009      2.00000
     11       6.9611      2.00000
     12       7.0013      2.00000
     13       7.5043      2.00000
     14       9.2563      2.00000
     15      13.8867      2.00000
     16      17.4510      0.00000
     17      17.4965      0.00000
     18      18.4111      0.00000
     19      18.5925      0.00000
     20      21.8573      0.00000
     21      22.3223      0.00000
     22      23.2354      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4519      2.00000
      2      -6.5088      2.00000
      3      -2.9404      2.00000
      4      -1.6335      2.00000
      5      -0.5253      2.00000
      6      -0.3946      2.00000
      7       0.5647      2.00000
      8       1.7559      2.00000
      9       5.2189      2.00000
     10       5.2640      2.00000
     11       6.4263      2.00000
     12       6.8863      2.00000
     13      10.1337      2.00000
     14      10.8671      2.00000
     15      15.0014      2.00000
     16      17.1793      0.13314
     17      19.2076      0.00000
     18      20.4144      0.00000
     19      20.7023      0.00000
     20      22.3298      0.00000
     21      22.4025      0.00000
     22      22.8042      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3283      2.00000
      2      -5.1560      2.00000
      3      -4.4530      2.00000
      4      -3.3420      2.00000
      5      -2.7802      2.00000
      6      -2.5807      2.00000
      7       4.0233      2.00000
      8       4.5629      2.00000
      9       5.3014      2.00000
     10       6.0102      2.00000
     11       7.0290      2.00000
     12       7.0883      2.00000
     13       8.8827      2.00000
     14      12.3656      2.00000
     15      15.1259      2.00000
     16      16.8407      1.99899
     17      17.4681      0.00000
     18      18.2293      0.00000
     19      19.3769      0.00000
     20      21.3349      0.00000
     21      21.8398      0.00000
     22      21.9097      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0288      2.00000
      2      -6.7557      2.00000
      3      -6.4228      2.00000
      4      -4.2682      2.00000
      5       1.3480      2.00000
      6       2.1752      2.00000
      7       4.1570      2.00000
      8       4.7946      2.00000
      9       6.7741      2.00000
     10       7.2657      2.00000
     11       8.2153      2.00000
     12       8.2333      2.00000
     13      11.3916      2.00000
     14      12.2708      2.00000
     15      12.4924      2.00000
     16      13.6975      2.00000
     17      16.5863      2.00000
     18      16.8476      1.99857
     19      18.1528      0.00000
     20      19.0521      0.00000
     21      22.5520      0.00000
     22      22.6642      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2188      2.00000
      2      -6.2062      2.00000
      3      -6.1246      2.00000
      4      -5.1524      2.00000
      5       0.7418      2.00000
      6       3.3428      2.00000
      7       3.8168      2.00000
      8       6.1060      2.00000
      9       6.5984      2.00000
     10       7.0561      2.00000
     11       7.2899      2.00000
     12       8.7030      2.00000
     13      11.0029      2.00000
     14      11.2828      2.00000
     15      12.7972      2.00000
     16      14.1995      2.00000
     17      16.8101      1.99980
     18      17.4872      0.00000
     19      17.9751      0.00000
     20      18.5613      0.00000
     21      21.5522      0.00000
     22      22.5777      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5400      2.00000
      2      -5.5091      2.00000
      3      -5.1585      2.00000
      4      -3.3681      2.00000
      5      -3.3610      2.00000
      6      -1.7273      2.00000
      7       3.8387      2.00000
      8       5.1680      2.00000
      9       5.6160      2.00000
     10       5.8144      2.00000
     11       6.4702      2.00000
     12       8.3683      2.00000
     13       8.4566      2.00000
     14      10.5337      2.00000
     15      16.0981      2.00000
     16      17.7706      0.00000
     17      17.8628      0.00000
     18      18.4455      0.00000
     19      18.8225      0.00000
     20      19.5222      0.00000
     21      21.4562      0.00000
     22      22.0634      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0246      2.00000
      2      -5.5302      2.00000
      3      -2.3937      2.00000
      4      -1.5655      2.00000
      5      -1.5139      2.00000
      6      -0.3724      2.00000
      7       0.4453      2.00000
      8       1.3625      2.00000
      9       3.5580      2.00000
     10       6.0027      2.00000
     11       7.2844      2.00000
     12       7.2879      2.00000
     13      10.3150      2.00000
     14      11.9144      2.00000
     15      14.9964      2.00000
     16      18.3221      0.00000
     17      18.7961      0.00000
     18      20.3303      0.00000
     19      20.3707      0.00000
     20      21.1599      0.00000
     21      21.5139      0.00000
     22      21.7796      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1641      2.00000
      2      -6.8299      2.00000
      3      -4.8760      2.00000
      4      -3.5321      2.00000
      5       1.5129      2.00000
      6       2.6579      2.00000
      7       3.5377      2.00000
      8       5.7026      2.00000
      9       6.2516      2.00000
     10       6.5563      2.00000
     11       6.9511      2.00000
     12       7.9940      2.00000
     13       8.0176      2.00000
     14      10.0488      2.00000
     15      14.3348      2.00000
     16      16.4712      2.00000
     17      17.8665      0.00000
     18      18.5494      0.00000
     19      19.1948      0.00000
     20      21.2836      0.00000
     21      21.3719      0.00000
     22      23.9738      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8216      2.00000
      2      -7.9429      2.00000
      3      -2.3620      2.00000
      4      -1.7086      2.00000
      5       1.5999      2.00000
      6       2.5223      2.00000
      7       3.7154      2.00000
      8       4.8518      2.00000
      9       5.3688      2.00000
     10       5.4890      2.00000
     11       6.7148      2.00000
     12       7.3469      2.00000
     13       8.0841      2.00000
     14      11.1661      2.00000
     15      14.6764      2.00000
     16      16.3022      2.00000
     17      17.1929      0.09010
     18      17.3110      0.00077
     19      17.3536      0.00007
     20      18.8682      0.00000
     21      19.9878      0.00000
     22      21.4959      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3184      2.00000
      2      -5.7293      2.00000
      3      -4.7955      2.00000
      4      -2.8453      2.00000
      5      -1.1698      2.00000
      6      -0.9298      2.00000
      7       2.6093      2.00000
      8       5.6428      2.00000
      9       5.7265      2.00000
     10       6.0566      2.00000
     11       7.5358      2.00000
     12       8.0600      2.00000
     13       9.4373      2.00000
     14       9.8150      2.00000
     15      11.2483      2.00000
     16      14.0208      2.00000
     17      19.1045      0.00000
     18      19.2845      0.00000
     19      19.4346      0.00000
     20      20.6564      0.00000
     21      20.6987      0.00000
     22      21.8940      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4472      2.00000
      2      -6.1334      2.00000
      3      -2.7790      2.00000
      4      -1.7287      2.00000
      5       0.0365      2.00000
      6       0.8002      2.00000
      7       1.8464      2.00000
      8       3.4054      2.00000
      9       3.8424      2.00000
     10       4.2372      2.00000
     11       4.7175      2.00000
     12       7.9149      2.00000
     13       9.4948      2.00000
     14      10.0125      2.00000
     15      15.5421      2.00000
     16      17.6256      0.00000
     17      18.1520      0.00000
     18      18.5604      0.00000
     19      20.4125      0.00000
     20      20.7325      0.00000
     21      21.8392      0.00000
     22      23.1174      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1934      2.00000
      2      -8.0804      2.00000
      3      -0.4819      2.00000
      4       0.6148      2.00000
      5       1.6527      2.00000
      6       1.7879      2.00000
      7       3.0088      2.00000
      8       4.0954      2.00000
      9       4.1769      2.00000
     10       4.7161      2.00000
     11       4.7319      2.00000
     12       7.4601      2.00000
     13       7.5300      2.00000
     14      10.7565      2.00000
     15      14.8802      2.00000
     16      15.9530      2.00000
     17      18.0228      0.00000
     18      18.2180      0.00000
     19      19.9998      0.00000
     20      20.6557      0.00000
     21      21.7294      0.00000
     22      22.9161      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
  9.238  12.263   0.001   0.000   0.000  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.001   0.001  -0.004  -0.001  -0.002
  0.001   0.001  -3.477   0.000  -0.000   6.802  -0.000   0.000
  0.000   0.001   0.000  -3.470  -0.002  -0.000   6.789   0.004
  0.000   0.001  -0.000  -0.002  -3.477   0.000   0.004   6.802
 -0.003  -0.004   6.802  -0.000   0.000 -15.389   0.002   0.000
 -0.001  -0.001  -0.000   6.789   0.004   0.002 -15.364  -0.007
 -0.001  -0.002   0.000   0.004   6.802   0.000  -0.007 -15.386
 total augmentation occupancy for first ion, spin component:           1
  8.847  -4.228  -0.064  -0.067  -0.068   0.000  -0.004  -0.005
 -4.228   2.210   0.023   0.035   0.035  -0.004   0.000   0.001
 -0.064   0.023   1.721   0.070   0.034   0.163   0.011   0.004
 -0.067   0.035   0.070   1.492  -0.001   0.011   0.098   0.007
 -0.068   0.035   0.034  -0.001   1.798   0.004   0.007   0.173
  0.000  -0.004   0.163   0.011   0.004   0.018   0.001   0.000
 -0.004   0.000   0.011   0.098   0.007   0.001   0.012   0.001
 -0.005   0.001   0.004   0.007   0.173   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0877: real time    0.0877
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.2156: real time    0.2156
    STRESS:  cpu time    0.4381: real time    0.4381
    FORCOR:  cpu time    0.0440: real time    0.0440
    FORHAR:  cpu time    0.0119: real time    0.0119
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -476.22940  -472.33671  -594.40403    -7.34161    -9.00188    43.61767
  Hartree    19.37806    26.31410    24.85252    -5.04804    -8.82620     8.58298
  E(xc)    -126.77224  -126.74822  -126.86197    -0.00151    -0.16312     0.23433
  Local     -39.92378   -51.10952    49.38761    12.26746    16.81918   -45.18101
  n-local   -24.74172   -24.61685   -37.65445     0.41917     2.12644     1.15032
  augment    -3.30869    -3.29569    -3.06095    -0.01068    -0.00848    -0.05411
  Kinetic   517.31725   518.40527   626.35659    -3.39254   -16.23247   -14.24736
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.25324    16.14615    88.14909    -3.10775   -15.28652    -5.89718
  in kB     695.09137   735.78143  4016.96008  -141.62022  -696.60792  -268.73497
  external pressure =     1815.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.127E+01 0.372E+01 0.401E-01   -.169E+01 -.449E+01 -.382E+00   0.306E+00 0.115E+01 0.329E+00   0.176E-03 -.457E-03 -.453E-03
   -.127E+01 -.372E+01 -.401E-01   0.169E+01 0.449E+01 0.382E+00   -.306E+00 -.115E+01 -.329E+00   -.176E-03 0.457E-03 0.453E-03
   0.127E+01 0.372E+01 0.401E-01   -.169E+01 -.449E+01 -.382E+00   0.306E+00 0.115E+01 0.329E+00   0.176E-03 -.457E-03 -.453E-03
   -.127E+01 -.372E+01 -.401E-01   0.169E+01 0.449E+01 0.382E+00   -.306E+00 -.115E+01 -.329E+00   -.176E-03 0.457E-03 0.453E-03
   0.127E+01 0.372E+01 0.401E-01   -.169E+01 -.449E+01 -.382E+00   0.306E+00 0.115E+01 0.329E+00   0.176E-03 -.457E-03 -.453E-03
   -.127E+01 -.372E+01 -.401E-01   0.169E+01 0.449E+01 0.382E+00   -.306E+00 -.115E+01 -.329E+00   -.176E-03 0.457E-03 0.453E-03
   0.127E+01 0.372E+01 0.401E-01   -.169E+01 -.449E+01 -.382E+00   0.306E+00 0.115E+01 0.329E+00   0.176E-03 -.457E-03 -.453E-03
   -.127E+01 -.372E+01 -.401E-01   0.169E+01 0.449E+01 0.382E+00   -.306E+00 -.115E+01 -.329E+00   -.176E-03 0.457E-03 0.453E-03
 -----------------------------------------------------------------------------------------------
   0.150E-12 0.191E-11 0.261E-11   0.171E-13 0.266E-13 -.250E-14   0.000E+00 -.444E-15 -.111E-15   -.491E-14 -.545E-14 -.138E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80946     -2.03798     -1.49433        -0.114224      0.378429     -0.013220
      2.18139     -2.49019     -1.60362         0.114224     -0.378429      0.013220
      2.09071     -0.64546      0.42638        -0.114224      0.378429     -0.013220
      3.46265     -1.09767      0.31710         0.114224     -0.378429      0.013220
      1.64316      0.24704     -1.10538        -0.114224      0.378429     -0.013220
      3.01509     -0.20517     -1.21466         0.114224     -0.378429      0.013220
      3.27477     -1.64272     -1.34771        -0.114224      0.378429     -0.013220
      4.64670     -2.09493     -1.45699         0.114224     -0.378429      0.013220
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.22602334 eV

  energy  without entropy=      -50.22096668  energy(sigma->0) =      -50.22349501
 
 d Force = 0.2246947E-01[-0.247E-03, 0.452E-01]  d Energy = 0.2382889E-01-0.136E-02
 d Force =-0.3604249E-01[-0.193E-01,-0.528E-01]  d Ewald  =-0.3466144E-01-0.138E-02


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


    POTLOK:  cpu time    0.0481: real time    0.0482


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




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


    WAVPRE:  cpu time    0.0089: real time    0.0089
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0398: real time    0.0398
     LOOP+:  cpu time    7.0374: real time    7.0388


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


    POTLOK:  cpu time    0.0431: real time    0.0431
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.9911: real time    0.9918
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.0913: real time    0.0914
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1344: real time    1.1351

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.3029145E-03  (-0.8637488E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7923688 magnetization 

 Broyden mixing:
  rms(total) = 0.15337E-02    rms(broyden)= 0.15320E-02
  rms(prec ) = 0.30180E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96552568
  -Hartree energ DENC   =       -70.54267209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54667716
  PAW double counting   =      3716.78543400    -3722.45239491
  entropy T*S    EENTRO =        -0.00507177
  eigenvalues    EBANDS =       123.67114748
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22632650 eV

  energy without entropy =      -50.22125473  energy(sigma->0) =      -50.22379062


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0454
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.1380: real time    1.1380
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0796: real time    0.0868
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2719: real time    1.2791

 eigenvalue-minimisations  :  1924
 total energy-change (2. order) :-0.5236983E-05  (-0.9251552E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7923701 magnetization 

 Broyden mixing:
  rms(total) = 0.85189E-03    rms(broyden)= 0.85178E-03
  rms(prec ) = 0.16381E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9753
  1.9753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96552568
  -Hartree energ DENC   =       -70.54214766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54666731
  PAW double counting   =      3716.85301915    -3722.51999278
  entropy T*S    EENTRO =        -0.00507505
  eigenvalues    EBANDS =       123.67064366
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22633174 eV

  energy without entropy =      -50.22125669  energy(sigma->0) =      -50.22379421


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0434
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.9522: real time    0.9522
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0866: real time    0.0866
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.0909: real time    1.0910

 eigenvalue-minimisations  :  1534
 total energy-change (2. order) : 0.1242839E-05  (-0.3346326E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7923683 magnetization 

 Broyden mixing:
  rms(total) = 0.81744E-04    rms(broyden)= 0.81708E-04
  rms(prec ) = 0.14099E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5373
  1.0086  2.0661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96552568
  -Hartree energ DENC   =       -70.54221817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54671335
  PAW double counting   =      3716.89511117    -3722.56211275
  entropy T*S    EENTRO =        -0.00507914
  eigenvalues    EBANDS =       123.67070142
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22633050 eV

  energy without entropy =      -50.22125136  energy(sigma->0) =      -50.22379093


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0433
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.6552: real time    0.6552
       DOS:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.7059: real time    0.7060

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.4074695E-07  (-0.2711506E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7923683 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.96552568
  -Hartree energ DENC   =       -70.54228343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54671844
  PAW double counting   =      3716.89983952    -3722.56684320
  entropy T*S    EENTRO =        -0.00507911
  eigenvalues    EBANDS =       123.67076361
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22633054 eV

  energy without entropy =      -50.22125143  energy(sigma->0) =      -50.22379098


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9746       2 -41.9746       3 -41.9746       4 -41.9746       5 -41.9746
       6 -41.9746       7 -41.9746       8 -41.9746
 
 
 
 E-fermi :  17.0745     XC(G=0): -14.8059     alpha+bet :-22.8049

 Fermi energy:        17.0745040293

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0166      2.00000
      2      -5.7110      2.00000
      3      -1.6517      2.00000
      4      -1.6136      2.00000
      5       1.5814      2.00000
      6       2.2045      2.00000
      7       2.7654      2.00000
      8       3.2329      2.00000
      9       4.4510      2.00000
     10       6.7343      2.00000
     11       7.0433      2.00000
     12       7.1177      2.00000
     13       8.6009      2.00000
     14       8.9191      2.00000
     15      12.3762      2.00000
     16      17.5364      0.00000
     17      18.0237      0.00000
     18      18.2113      0.00000
     19      18.9417      0.00000
     20      20.0009      0.00000
     21      20.3687      0.00000
     22      20.7968      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1297      2.00000
      2      -4.3434      2.00000
      3      -3.9093      2.00000
      4      -1.4261      2.00000
      5       0.5613      2.00000
      6       1.3196      2.00000
      7       2.0779      2.00000
      8       2.5454      2.00000
      9       4.3275      2.00000
     10       4.6445      2.00000
     11       5.4802      2.00000
     12       6.2142      2.00000
     13       6.2322      2.00000
     14      11.2406      2.00000
     15      14.5915      2.00000
     16      14.8935      2.00000
     17      18.6969      0.00000
     18      19.9159      0.00000
     19      21.2397      0.00000
     20      22.9082      0.00000
     21      23.3314      0.00000
     22      23.4259      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3630      2.00000
      2      -5.1882      2.00000
      3      -3.8125      2.00000
      4      -2.7117      2.00000
      5      -0.0553      2.00000
      6       0.1060      2.00000
      7       2.3305      2.00000
      8       3.7602      2.00000
      9       4.6250      2.00000
     10       4.6906      2.00000
     11       5.9479      2.00000
     12       8.5541      2.00000
     13       9.0902      2.00000
     14       9.4714      2.00000
     15      13.4720      2.00000
     16      15.3792      2.00000
     17      17.1814      0.13069
     18      17.9838      0.00000
     19      21.0018      0.00000
     20      22.7804      0.00000
     21      23.3189      0.00000
     22      23.3728      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7609      2.00000
      2      -5.2105      2.00000
      3      -3.6723      2.00000
      4      -1.5364      2.00000
      5       0.3175      2.00000
      6       2.1157      2.00000
      7       4.0464      2.00000
      8       4.4484      2.00000
      9       4.7093      2.00000
     10       4.7490      2.00000
     11       7.7532      2.00000
     12       8.5199      2.00000
     13       9.9585      2.00000
     14      10.3959      2.00000
     15      13.0281      2.00000
     16      15.7822      2.00000
     17      16.3773      2.00000
     18      17.9153      0.00000
     19      18.6039      0.00000
     20      19.3033      0.00000
     21      19.4506      0.00000
     22      21.5821      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8521      2.00000
      2      -6.0168      2.00000
      3      -4.8743      2.00000
      4      -0.8140      2.00000
      5      -0.4360      2.00000
      6       1.7179      2.00000
      7       2.4348      2.00000
      8       5.4674      2.00000
      9       5.8773      2.00000
     10       6.8122      2.00000
     11       6.9751      2.00000
     12       7.4965      2.00000
     13       8.3265      2.00000
     14      10.8981      2.00000
     15      14.6664      2.00000
     16      17.7325      0.00000
     17      17.7741      0.00000
     18      18.1846      0.00000
     19      19.2221      0.00000
     20      20.7125      0.00000
     21      21.3260      0.00000
     22      22.6832      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5511      2.00000
      2      -4.8615      2.00000
      3      -2.8245      2.00000
      4      -2.4420      2.00000
      5      -1.0856      2.00000
      6       1.6218      2.00000
      7       1.9843      2.00000
      8       2.6991      2.00000
      9       4.0522      2.00000
     10       4.0590      2.00000
     11       5.4770      2.00000
     12       5.6597      2.00000
     13       8.5790      2.00000
     14       8.8217      2.00000
     15      17.0131      1.61514
     16      20.0634      0.00000
     17      20.2967      0.00000
     18      21.1203      0.00000
     19      21.4226      0.00000
     20      22.0108      0.00000
     21      22.5770      0.00000
     22      22.9694      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8759      2.00000
      2      -6.0681      2.00000
      3      -5.2597      2.00000
      4      -0.7160      2.00000
      5      -0.6220      2.00000
      6      -0.4159      2.00000
      7       1.9549      2.00000
      8       2.6085      2.00000
      9       3.2267      2.00000
     10       4.6412      2.00000
     11       7.1915      2.00000
     12       7.5544      2.00000
     13       8.0260      2.00000
     14      11.9487      2.00000
     15      15.8457      2.00000
     16      16.5121      2.00000
     17      19.5746      0.00000
     18      19.9852      0.00000
     19      20.6431      0.00000
     20      21.9479      0.00000
     21      23.5045      0.00000
     22      24.3952      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0264      2.00000
      2      -7.4831      2.00000
      3      -3.7719      2.00000
      4      -1.7428      2.00000
      5      -0.3851      2.00000
      6       0.2725      2.00000
      7       2.2437      2.00000
      8       4.1329      2.00000
      9       5.9294      2.00000
     10       8.1786      2.00000
     11       8.6387      2.00000
     12      10.2999      2.00000
     13      10.5481      2.00000
     14      12.1230      2.00000
     15      13.3081      2.00000
     16      14.7975      2.00000
     17      16.7236      2.00000
     18      16.7524      1.99999
     19      17.3806      0.00002
     20      20.0814      0.00000
     21      22.5527      0.00000
     22      22.8564      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0914      2.00000
      2      -7.2975      2.00000
      3      -3.4073      2.00000
      4      -2.8180      2.00000
      5      -0.1262      2.00000
      6      -0.0792      2.00000
      7       2.9890      2.00000
      8       5.2712      2.00000
      9       5.8875      2.00000
     10       7.1723      2.00000
     11       8.6845      2.00000
     12      10.3998      2.00000
     13      10.5589      2.00000
     14      11.0413      2.00000
     15      13.9671      2.00000
     16      14.4012      2.00000
     17      16.9016      1.98552
     18      17.5300      0.00000
     19      18.1570      0.00000
     20      19.4031      0.00000
     21      21.8242      0.00000
     22      22.9067      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6100      2.00000
      2      -6.0719      2.00000
      3      -5.5715      2.00000
      4      -1.6832      2.00000
      5      -0.8110      2.00000
      6       0.7116      2.00000
      7       2.6906      2.00000
      8       3.1203      2.00000
      9       3.3251      2.00000
     10       3.4409      2.00000
     11       7.0862      2.00000
     12       7.5811      2.00000
     13       8.7154      2.00000
     14      10.7516      2.00000
     15      15.6893      2.00000
     16      18.0516      0.00000
     17      19.5684      0.00000
     18      20.2334      0.00000
     19      20.5598      0.00000
     20      21.1804      0.00000
     21      21.6819      0.00000
     22      22.5396      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7399      2.00000
      2      -4.1813      2.00000
      3      -2.4339      2.00000
      4      -2.3941      2.00000
      5      -1.0090      2.00000
      6       0.5055      2.00000
      7       0.6185      2.00000
      8       2.5628      2.00000
      9       3.4186      2.00000
     10       5.6517      2.00000
     11       5.6663      2.00000
     12       5.7985      2.00000
     13       8.9776      2.00000
     14       9.4406      2.00000
     15      18.4653      0.00000
     16      18.8401      0.00000
     17      20.3563      0.00000
     18      20.5468      0.00000
     19      21.0513      0.00000
     20      21.9272      0.00000
     21      22.4187      0.00000
     22      23.4801      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9763      2.00000
      2      -5.8972      2.00000
      3      -4.0738      2.00000
      4      -1.5751      2.00000
      5      -1.0311      2.00000
      6       1.7171      2.00000
      7       2.9185      2.00000
      8       4.6329      2.00000
      9       5.4683      2.00000
     10       6.6603      2.00000
     11       7.1846      2.00000
     12       8.0736      2.00000
     13       8.9677      2.00000
     14      11.8987      2.00000
     15      15.6362      2.00000
     16      16.1609      2.00000
     17      18.0726      0.00000
     18      18.2151      0.00000
     19      19.7306      0.00000
     20      20.2650      0.00000
     21      21.2367      0.00000
     22      21.9769      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7640      2.00000
      2      -5.2140      2.00000
      3      -3.4312      2.00000
      4      -1.5233      2.00000
      5      -0.2297      2.00000
      6       1.5670      2.00000
      7       3.8590      2.00000
      8       4.5906      2.00000
      9       5.0010      2.00000
     10       6.0510      2.00000
     11       7.8094      2.00000
     12       8.3283      2.00000
     13      10.0907      2.00000
     14      10.0941      2.00000
     15      13.0556      2.00000
     16      15.6742      2.00000
     17      16.5212      2.00000
     18      18.2470      0.00000
     19      18.4091      0.00000
     20      18.7941      0.00000
     21      18.8777      0.00000
     22      21.5714      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3061      2.00000
      2      -5.3906      2.00000
      3      -3.4285      2.00000
      4      -3.1596      2.00000
      5       0.5714      2.00000
      6       0.6855      2.00000
      7       1.0952      2.00000
      8       3.4892      2.00000
      9       3.5719      2.00000
     10       6.0020      2.00000
     11       7.2466      2.00000
     12       8.6384      2.00000
     13       8.7244      2.00000
     14       8.8649      2.00000
     15      13.5612      2.00000
     16      15.6364      2.00000
     17      16.7293      2.00000
     18      18.2009      0.00000
     19      21.0548      0.00000
     20      21.3819      0.00000
     21      22.5753      0.00000
     22      22.7246      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2509      2.00000
      2      -3.7792      2.00000
      3      -3.4634      2.00000
      4      -1.8424      2.00000
      5      -0.1173      2.00000
      6       0.9487      2.00000
      7       1.9303      2.00000
      8       2.5995      2.00000
      9       2.8830      2.00000
     10       5.5518      2.00000
     11       6.3081      2.00000
     12       6.4050      2.00000
     13       7.8374      2.00000
     14       9.3249      2.00000
     15      14.8339      2.00000
     16      15.6512      2.00000
     17      19.5959      0.00000
     18      20.8734      0.00000
     19      21.1510      0.00000
     20      21.5118      0.00000
     21      22.5850      0.00000
     22      23.6110      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0772      2.00000
      2      -5.3000      2.00000
      3      -2.1412      2.00000
      4      -1.4617      2.00000
      5       1.2935      2.00000
      6       2.4499      2.00000
      7       2.7653      2.00000
      8       2.9692      2.00000
      9       4.7735      2.00000
     10       6.0299      2.00000
     11       6.1797      2.00000
     12       6.6729      2.00000
     13       9.7162      2.00000
     14      10.6239      2.00000
     15      13.4103      2.00000
     16      16.2270      2.00000
     17      16.3988      2.00000
     18      17.6982      0.00000
     19      20.0437      0.00000
     20      20.0498      0.00000
     21      20.7535      0.00000
     22      21.7336      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0110      2.00000
      2      -8.3837      2.00000
      3      -0.9077      2.00000
      4       1.1854      2.00000
      5       1.9209      2.00000
      6       2.2635      2.00000
      7       2.4332      2.00000
      8       3.9620      2.00000
      9       4.0170      2.00000
     10       5.4005      2.00000
     11       5.7143      2.00000
     12       6.3001      2.00000
     13       8.2693      2.00000
     14       8.9484      2.00000
     15      13.2589      2.00000
     16      18.2135      0.00000
     17      18.7989      0.00000
     18      18.9014      0.00000
     19      20.2548      0.00000
     20      20.6244      0.00000
     21      20.8524      0.00000
     22      21.1972      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0792      2.00000
      2      -6.7615      2.00000
      3      -3.1860      2.00000
      4      -0.9916      2.00000
      5      -0.6341      2.00000
      6       2.2031      2.00000
      7       2.5535      2.00000
      8       2.9543      2.00000
      9       3.2847      2.00000
     10       4.8017      2.00000
     11       4.8852      2.00000
     12       6.3472      2.00000
     13       8.0005      2.00000
     14      13.1221      2.00000
     15      14.7689      2.00000
     16      15.7708      2.00000
     17      17.0015      1.69798
     18      17.9653      0.00000
     19      21.1897      0.00000
     20      22.0716      0.00000
     21      23.5398      0.00000
     22      23.8358      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4938      2.00000
      2      -5.4193      2.00000
      3      -4.1498      2.00000
      4      -3.9337      2.00000
      5      -1.6490      2.00000
      6       0.1655      2.00000
      7       3.1595      2.00000
      8       4.0898      2.00000
      9       5.6669      2.00000
     10       6.4529      2.00000
     11       7.0131      2.00000
     12       8.3972      2.00000
     13       9.3890      2.00000
     14      11.0686      2.00000
     15      11.2408      2.00000
     16      12.7150      2.00000
     17      18.1295      0.00000
     18      19.0359      0.00000
     19      20.7184      0.00000
     20      21.6173      0.00000
     21      22.8085      0.00000
     22      22.8494      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8138      2.00000
      2      -7.9484      2.00000
      3      -3.0633      2.00000
      4      -0.6570      2.00000
      5       2.2048      2.00000
      6       2.5707      2.00000
      7       2.8582      2.00000
      8       4.7587      2.00000
      9       5.3463      2.00000
     10       5.7347      2.00000
     11       5.9002      2.00000
     12       7.6349      2.00000
     13       7.7302      2.00000
     14      11.5547      2.00000
     15      14.5115      2.00000
     16      16.4192      2.00000
     17      16.4794      2.00000
     18      17.1434      0.32955
     19      17.5578      0.00000
     20      18.5118      0.00000
     21      22.4920      0.00000
     22      23.3083      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7935      2.00000
      2      -7.4378      2.00000
      3      -5.2225      2.00000
      4      -3.0002      2.00000
      5       1.0807      2.00000
      6       3.9473      2.00000
      7       4.4876      2.00000
      8       5.4539      2.00000
      9       6.3433      2.00000
     10       6.5049      2.00000
     11       6.9565      2.00000
     12       6.9997      2.00000
     13       7.5033      2.00000
     14       9.2618      2.00000
     15      13.8847      2.00000
     16      17.4531      0.00000
     17      17.4884      0.00000
     18      18.4188      0.00000
     19      18.5898      0.00000
     20      21.8503      0.00000
     21      22.3233      0.00000
     22      23.2381      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4517      2.00000
      2      -6.5088      2.00000
      3      -2.9402      2.00000
      4      -1.6330      2.00000
      5      -0.5241      2.00000
      6      -0.3963      2.00000
      7       0.5627      2.00000
      8       1.7569      2.00000
      9       5.2178      2.00000
     10       5.2653      2.00000
     11       6.4287      2.00000
     12       6.8844      2.00000
     13      10.1333      2.00000
     14      10.8605      2.00000
     15      15.0070      2.00000
     16      17.1807      0.13317
     17      19.2142      0.00000
     18      20.4154      0.00000
     19      20.6957      0.00000
     20      22.3122      0.00000
     21      22.4014      0.00000
     22      22.8082      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3282      2.00000
      2      -5.1560      2.00000
      3      -4.4511      2.00000
      4      -3.3415      2.00000
      5      -2.7834      2.00000
      6      -2.5807      2.00000
      7       4.0239      2.00000
      8       4.5642      2.00000
      9       5.3005      2.00000
     10       6.0096      2.00000
     11       7.0299      2.00000
     12       7.0872      2.00000
     13       8.8823      2.00000
     14      12.3574      2.00000
     15      15.1348      2.00000
     16      16.8431      1.99893
     17      17.4699      0.00000
     18      18.2256      0.00000
     19      19.3785      0.00000
     20      21.3299      0.00000
     21      21.8410      0.00000
     22      21.9098      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0287      2.00000
      2      -6.7555      2.00000
      3      -6.4225      2.00000
      4      -4.2680      2.00000
      5       1.3465      2.00000
      6       2.1749      2.00000
      7       4.1583      2.00000
      8       4.7963      2.00000
      9       6.7710      2.00000
     10       7.2669      2.00000
     11       8.2129      2.00000
     12       8.2316      2.00000
     13      11.3955      2.00000
     14      12.2701      2.00000
     15      12.4929      2.00000
     16      13.7066      2.00000
     17      16.5846      2.00000
     18      16.8465      1.99874
     19      18.1488      0.00000
     20      19.0417      0.00000
     21      22.5479      0.00000
     22      22.6578      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2186      2.00000
      2      -6.2061      2.00000
      3      -6.1247      2.00000
      4      -5.1521      2.00000
      5       0.7418      2.00000
      6       3.3412      2.00000
      7       3.8188      2.00000
      8       6.1043      2.00000
      9       6.5953      2.00000
     10       7.0583      2.00000
     11       7.2910      2.00000
     12       8.7000      2.00000
     13      11.0035      2.00000
     14      11.2826      2.00000
     15      12.8023      2.00000
     16      14.2079      2.00000
     17      16.8096      1.99982
     18      17.4838      0.00000
     19      17.9657      0.00000
     20      18.5560      0.00000
     21      21.5510      0.00000
     22      22.5814      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5400      2.00000
      2      -5.5085      2.00000
      3      -5.1582      2.00000
      4      -3.3682      2.00000
      5      -3.3608      2.00000
      6      -1.7291      2.00000
      7       3.8382      2.00000
      8       5.1691      2.00000
      9       5.6171      2.00000
     10       5.8177      2.00000
     11       6.4689      2.00000
     12       8.3664      2.00000
     13       8.4515      2.00000
     14      10.5332      2.00000
     15      16.0999      2.00000
     16      17.7738      0.00000
     17      17.8604      0.00000
     18      18.4495      0.00000
     19      18.8256      0.00000
     20      19.5182      0.00000
     21      21.4574      0.00000
     22      22.0630      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0246      2.00000
      2      -5.5294      2.00000
      3      -2.3957      2.00000
      4      -1.5654      2.00000
      5      -1.5136      2.00000
      6      -0.3717      2.00000
      7       0.4459      2.00000
      8       1.3613      2.00000
      9       3.5591      2.00000
     10       6.0039      2.00000
     11       7.2831      2.00000
     12       7.2863      2.00000
     13      10.3143      2.00000
     14      11.9106      2.00000
     15      14.9995      2.00000
     16      18.3258      0.00000
     17      18.7970      0.00000
     18      20.3274      0.00000
     19      20.3728      0.00000
     20      21.1601      0.00000
     21      21.5127      0.00000
     22      21.7754      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1639      2.00000
      2      -6.8299      2.00000
      3      -4.8760      2.00000
      4      -3.5315      2.00000
      5       1.5122      2.00000
      6       2.6581      2.00000
      7       3.5380      2.00000
      8       5.7016      2.00000
      9       6.2499      2.00000
     10       6.5568      2.00000
     11       6.9493      2.00000
     12       7.9923      2.00000
     13       8.0223      2.00000
     14      10.0536      2.00000
     15      14.3279      2.00000
     16      16.4643      2.00000
     17      17.8700      0.00000
     18      18.5569      0.00000
     19      19.1913      0.00000
     20      21.2834      0.00000
     21      21.3707      0.00000
     22      23.9598      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8214      2.00000
      2      -7.9429      2.00000
      3      -2.3618      2.00000
      4      -1.7079      2.00000
      5       1.5994      2.00000
      6       2.5244      2.00000
      7       3.7138      2.00000
      8       4.8542      2.00000
      9       5.3655      2.00000
     10       5.4879      2.00000
     11       6.7174      2.00000
     12       7.3431      2.00000
     13       8.0837      2.00000
     14      11.1748      2.00000
     15      14.6642      2.00000
     16      16.3033      2.00000
     17      17.1876      0.10957
     18      17.3115      0.00080
     19      17.3566      0.00007
     20      18.8645      0.00000
     21      19.9881      0.00000
     22      21.4998      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3181      2.00000
      2      -5.7294      2.00000
      3      -4.7955      2.00000
      4      -2.8430      2.00000
      5      -1.1733      2.00000
      6      -0.9295      2.00000
      7       2.6111      2.00000
      8       5.6406      2.00000
      9       5.7237      2.00000
     10       6.0578      2.00000
     11       7.5342      2.00000
     12       8.0619      2.00000
     13       9.4373      2.00000
     14       9.8150      2.00000
     15      11.2477      2.00000
     16      14.0225      2.00000
     17      19.1025      0.00000
     18      19.2827      0.00000
     19      19.4348      0.00000
     20      20.6560      0.00000
     21      20.7005      0.00000
     22      21.8933      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4472      2.00000
      2      -6.1331      2.00000
      3      -2.7785      2.00000
      4      -1.7289      2.00000
      5       0.0349      2.00000
      6       0.8005      2.00000
      7       1.8469      2.00000
      8       3.4050      2.00000
      9       3.8432      2.00000
     10       4.2353      2.00000
     11       4.7194      2.00000
     12       7.9132      2.00000
     13       9.4921      2.00000
     14      10.0128      2.00000
     15      15.5434      2.00000
     16      17.6248      0.00000
     17      18.1487      0.00000
     18      18.5655      0.00000
     19      20.4126      0.00000
     20      20.7344      0.00000
     21      21.8416      0.00000
     22      23.1111      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1933      2.00000
      2      -8.0803      2.00000
      3      -0.4822      2.00000
      4       0.6160      2.00000
      5       1.6536      2.00000
      6       1.7885      2.00000
      7       3.0102      2.00000
      8       4.0963      2.00000
      9       4.1755      2.00000
     10       4.7145      2.00000
     11       4.7282      2.00000
     12       7.4577      2.00000
     13       7.5321      2.00000
     14      10.7661      2.00000
     15      14.8640      2.00000
     16      15.9461      2.00000
     17      18.0210      0.00000
     18      18.2212      0.00000
     19      19.9956      0.00000
     20      20.6652      0.00000
     21      21.7341      0.00000
     22      22.9229      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
  9.238  12.263   0.001   0.000   0.000  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.001   0.001  -0.004  -0.001  -0.002
  0.001   0.001  -3.477   0.000  -0.000   6.802  -0.000   0.000
  0.000   0.001   0.000  -3.470  -0.002  -0.000   6.789   0.004
  0.000   0.001  -0.000  -0.002  -3.477   0.000   0.004   6.802
 -0.003  -0.004   6.802  -0.000   0.000 -15.389   0.002   0.000
 -0.001  -0.001  -0.000   6.789   0.004   0.002 -15.364  -0.007
 -0.001  -0.002   0.000   0.004   6.802   0.000  -0.007 -15.387
 total augmentation occupancy for first ion, spin component:           1
  8.847  -4.228  -0.065  -0.066  -0.068   0.000  -0.004  -0.005
 -4.228   2.210   0.024   0.034   0.035  -0.004   0.000   0.001
 -0.065   0.024   1.721   0.070   0.034   0.163   0.011   0.004
 -0.066   0.034   0.070   1.491  -0.001   0.011   0.098   0.007
 -0.068   0.035   0.034  -0.001   1.798   0.004   0.007   0.173
  0.000  -0.004   0.163   0.011   0.004   0.018   0.001   0.000
 -0.004   0.000   0.011   0.098   0.007   0.001   0.012   0.001
 -0.005   0.001   0.004   0.007   0.173   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0877: real time    0.0877
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.2155: real time    0.2155
    STRESS:  cpu time    0.4480: real time    0.4480
    FORCOR:  cpu time    0.0436: real time    0.0436
    FORHAR:  cpu time    0.0119: real time    0.0119
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   149.53378   149.53378   149.53378
  Ewald    -475.91231  -472.39775  -594.65778    -7.38571    -9.19499    43.42063
  Hartree    19.43855    26.28575    24.81800    -5.05401    -8.85963     8.54841
  E(xc)    -126.77139  -126.74861  -126.86274    -0.00151    -0.16410     0.23330
  Local     -40.23597   -51.04429    49.64167    12.30959    17.01914   -44.99373
  n-local   -24.73056   -24.61485   -37.64925     0.41416     2.12670     1.14602
  augment    -3.30901    -3.29536    -3.06058    -0.01062    -0.00832    -0.05377
  Kinetic   517.27930   518.38948   626.40247    -3.37610   -16.19636   -14.19939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.29238    16.10814    88.16557    -3.10420   -15.27756    -5.89852
  in kB     696.87501   734.04926  4017.71120  -141.45841  -696.19946  -268.79606
  external pressure =     1816.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.129E+01 0.369E+01 0.554E-01   -.171E+01 -.445E+01 -.401E+00   0.303E+00 0.114E+01 0.342E+00   0.676E-04 -.151E-03 -.898E-04
   -.129E+01 -.369E+01 -.554E-01   0.171E+01 0.445E+01 0.401E+00   -.303E+00 -.114E+01 -.342E+00   -.676E-04 0.151E-03 0.898E-04
   0.129E+01 0.369E+01 0.554E-01   -.171E+01 -.445E+01 -.401E+00   0.303E+00 0.114E+01 0.342E+00   0.676E-04 -.151E-03 -.898E-04
   -.129E+01 -.369E+01 -.554E-01   0.171E+01 0.445E+01 0.401E+00   -.303E+00 -.114E+01 -.342E+00   -.676E-04 0.151E-03 0.898E-04
   0.129E+01 0.369E+01 0.554E-01   -.171E+01 -.445E+01 -.401E+00   0.303E+00 0.114E+01 0.342E+00   0.676E-04 -.151E-03 -.898E-04
   -.129E+01 -.369E+01 -.554E-01   0.171E+01 0.445E+01 0.401E+00   -.303E+00 -.114E+01 -.342E+00   -.676E-04 0.151E-03 0.898E-04
   0.129E+01 0.369E+01 0.554E-01   -.171E+01 -.445E+01 -.401E+00   0.303E+00 0.114E+01 0.342E+00   0.676E-04 -.151E-03 -.898E-04
   -.129E+01 -.369E+01 -.554E-01   0.171E+01 0.445E+01 0.401E+00   -.303E+00 -.114E+01 -.342E+00   -.676E-04 0.151E-03 0.898E-04
 -----------------------------------------------------------------------------------------------
   -.691E-12 -.141E-11 -.310E-11   -.104E-13 -.204E-13 -.555E-16   -.111E-15 -.222E-15 -.333E-15   0.332E-13 0.702E-13 0.755E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80952     -2.03787     -1.49504        -0.125013      0.378852     -0.003855
      2.18133     -2.49029     -1.60291         0.125013     -0.378852      0.003855
      2.09077     -0.64535      0.42568        -0.125013      0.378852     -0.003855
      3.46259     -1.09777      0.31780         0.125013     -0.378852      0.003855
      1.64322      0.24714     -1.10608        -0.125013      0.378852     -0.003855
      3.01503     -0.20528     -1.21396         0.125013     -0.378852      0.003855
      3.27483     -1.64262     -1.34841        -0.125013      0.378852     -0.003855
      4.64665     -2.09504     -1.45629         0.125013     -0.378852      0.003855
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.22633054 eV

  energy  without entropy=      -50.22125143  energy(sigma->0) =      -50.22379098
 
 d Force = 0.3062117E-03[ 0.277E-03, 0.335E-03]  d Energy = 0.3071962E-03-0.985E-06
 d Force =-0.2304037E-02[-0.224E-02,-0.237E-02]  d Ewald  =-0.2304116E-02 0.788E-07


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


    POTLOK:  cpu time    0.0496: real time    0.0496


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000307  1 .order   -0.000306   -0.000335   -0.000277
  (g-gl).g = 0.721E-01      g.g   = 0.604E-01  gl.gl    = 0.804E-02
 g(Force)  = 0.604E-01   g(Stress)= 0.000E+00 ortho     = 0.199E-03
 gamma     =   8.97323
 trial     =   0.00539
 opt step  =   0.02156  (harmonic =   0.03139) maximal distance =0.00281920
 next E    =   -50.226999   (d E  =  -0.00098)


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


    WAVPRE:  cpu time    0.0089: real time    0.0089
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0416: real time    0.0416
     LOOP+:  cpu time    5.1243: real time    5.1322


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


    POTLOK:  cpu time    0.0445: real time    0.0445
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.9079: real time    0.9080
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0878: real time    0.0878
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.0489: real time    1.0489

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.5263665E-03  (-0.7748342E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7922353 magnetization 

 Broyden mixing:
  rms(total) = 0.44814E-02    rms(broyden)= 0.44761E-02
  rms(prec ) = 0.88080E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95938086
  -Hartree energ DENC   =       -70.53672796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54665974
  PAW double counting   =      3716.91074751    -3722.57775356
  entropy T*S    EENTRO =        -0.00522509
  eigenvalues    EBANDS =       123.65874405
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22685686 eV

  energy without entropy =      -50.22163178  energy(sigma->0) =      -50.22424432


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0452
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.1733: real time    1.1745
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0888: real time    0.0888
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.3160: real time    1.3172

 eigenvalue-minimisations  :  1924
 total energy-change (2. order) :-0.4848578E-04  (-0.8326606E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7922451 magnetization 

 Broyden mixing:
  rms(total) = 0.25125E-02    rms(broyden)= 0.25122E-02
  rms(prec ) = 0.47956E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9746
  1.9746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95938086
  -Hartree energ DENC   =       -70.53543744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54664655
  PAW double counting   =      3717.10513308    -3722.77218477
  entropy T*S    EENTRO =        -0.00523156
  eigenvalues    EBANDS =       123.65747033
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22690535 eV

  energy without entropy =      -50.22167379  energy(sigma->0) =      -50.22428957


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0486
    SETDIJ:  cpu time    0.0057: real time    0.0066
     EDDAV:  cpu time    1.0741: real time    1.0741
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0870: real time    0.0870
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2186: real time    1.2195

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) : 0.1147406E-04  (-0.2982297E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7922387 magnetization 

 Broyden mixing:
  rms(total) = 0.25918E-03    rms(broyden)= 0.25908E-03
  rms(prec ) = 0.44099E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5412
  1.0183  2.0641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95938086
  -Hartree energ DENC   =       -70.53627468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54683166
  PAW double counting   =      3717.19122339    -3722.85839774
  entropy T*S    EENTRO =        -0.00524073
  eigenvalues    EBANDS =       123.65826577
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22689387 eV

  energy without entropy =      -50.22165314  energy(sigma->0) =      -50.22427351


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0439
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.8917: real time    0.8917
       DOS:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.9433: real time    0.9433

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) :-0.2314796E-06  (-0.2198847E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7922387 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95938086
  -Hartree energ DENC   =       -70.53644479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54684492
  PAW double counting   =      3717.20447606    -3722.87165462
  entropy T*S    EENTRO =        -0.00524076
  eigenvalues    EBANDS =       123.65842663
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22689411 eV

  energy without entropy =      -50.22165334  energy(sigma->0) =      -50.22427372


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9749       2 -41.9749       3 -41.9749       4 -41.9749       5 -41.9749
       6 -41.9749       7 -41.9749       8 -41.9749
 
 
 
 E-fermi :  17.0767     XC(G=0): -14.8060     alpha+bet :-22.8049

 Fermi energy:        17.0767452537

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0164      2.00000
      2      -5.7113      2.00000
      3      -1.6471      2.00000
      4      -1.6135      2.00000
      5       1.5835      2.00000
      6       2.2049      2.00000
      7       2.7588      2.00000
      8       3.2275      2.00000
      9       4.4669      2.00000
     10       6.7244      2.00000
     11       7.0341      2.00000
     12       7.1096      2.00000
     13       8.6058      2.00000
     14       8.9364      2.00000
     15      12.3703      2.00000
     16      17.5349      0.00000
     17      18.0194      0.00000
     18      18.1629      0.00000
     19      18.9556      0.00000
     20      20.0335      0.00000
     21      20.3529      0.00000
     22      20.8177      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1295      2.00000
      2      -4.3442      2.00000
      3      -3.9093      2.00000
      4      -1.4218      2.00000
      5       0.5683      2.00000
      6       1.3145      2.00000
      7       2.0674      2.00000
      8       2.5473      2.00000
      9       4.3180      2.00000
     10       4.6487      2.00000
     11       5.4823      2.00000
     12       6.2108      2.00000
     13       6.2403      2.00000
     14      11.2213      2.00000
     15      14.6140      2.00000
     16      14.8979      2.00000
     17      18.6806      0.00000
     18      19.9329      0.00000
     19      21.2300      0.00000
     20      22.8916      0.00000
     21      23.3340      0.00000
     22      23.4297      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3629      2.00000
      2      -5.1876      2.00000
      3      -3.8118      2.00000
      4      -2.7108      2.00000
      5      -0.0572      2.00000
      6       0.1072      2.00000
      7       2.3232      2.00000
      8       3.7565      2.00000
      9       4.6249      2.00000
     10       4.6988      2.00000
     11       5.9475      2.00000
     12       8.5562      2.00000
     13       9.0938      2.00000
     14       9.4675      2.00000
     15      13.4586      2.00000
     16      15.3487      2.00000
     17      17.2150      0.05049
     18      17.9987      0.00000
     19      21.0010      0.00000
     20      22.7947      0.00000
     21      23.3214      0.00000
     22      23.3521      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7607      2.00000
      2      -5.2105      2.00000
      3      -3.6717      2.00000
      4      -1.5333      2.00000
      5       0.3215      2.00000
      6       2.1076      2.00000
      7       4.0456      2.00000
      8       4.4581      2.00000
      9       4.7052      2.00000
     10       4.7432      2.00000
     11       7.7518      2.00000
     12       8.5121      2.00000
     13       9.9808      2.00000
     14      10.3913      2.00000
     15      13.0276      2.00000
     16      15.7921      2.00000
     17      16.3757      2.00000
     18      17.8635      0.00000
     19      18.6058      0.00000
     20      19.2996      0.00000
     21      19.4470      0.00000
     22      21.5916      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8519      2.00000
      2      -6.0162      2.00000
      3      -4.8742      2.00000
      4      -0.8081      2.00000
      5      -0.4380      2.00000
      6       1.7099      2.00000
      7       2.4442      2.00000
      8       5.4534      2.00000
      9       5.8676      2.00000
     10       6.8211      2.00000
     11       6.9744      2.00000
     12       7.5049      2.00000
     13       8.3199      2.00000
     14      10.9203      2.00000
     15      14.6574      2.00000
     16      17.6904      0.00000
     17      17.7806      0.00000
     18      18.2088      0.00000
     19      19.2206      0.00000
     20      20.6959      0.00000
     21      21.3400      0.00000
     22      22.6839      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5508      2.00000
      2      -4.8613      2.00000
      3      -2.8243      2.00000
      4      -2.4412      2.00000
      5      -1.0849      2.00000
      6       1.6199      2.00000
      7       1.9758      2.00000
      8       2.6946      2.00000
      9       4.0580      2.00000
     10       4.0666      2.00000
     11       5.4712      2.00000
     12       5.6739      2.00000
     13       8.5767      2.00000
     14       8.8035      2.00000
     15      17.0254      1.53210
     16      20.0680      0.00000
     17      20.3050      0.00000
     18      21.1304      0.00000
     19      21.4092      0.00000
     20      21.9937      0.00000
     21      22.5574      0.00000
     22      22.9776      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8755      2.00000
      2      -6.0679      2.00000
      3      -5.2585      2.00000
      4      -0.7151      2.00000
      5      -0.6292      2.00000
      6      -0.4175      2.00000
      7       1.9607      2.00000
      8       2.6120      2.00000
      9       3.2258      2.00000
     10       4.6414      2.00000
     11       7.1875      2.00000
     12       7.5497      2.00000
     13       8.0293      2.00000
     14      11.9365      2.00000
     15      15.8487      2.00000
     16      16.5268      2.00000
     17      19.5603      0.00000
     18      19.9859      0.00000
     19      20.6533      0.00000
     20      21.9423      0.00000
     21      23.4850      0.00000
     22      24.4062      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0262      2.00000
      2      -7.4827      2.00000
      3      -3.7714      2.00000
      4      -1.7402      2.00000
      5      -0.3884      2.00000
      6       0.2758      2.00000
      7       2.2442      2.00000
      8       4.1300      2.00000
      9       5.9215      2.00000
     10       8.1765      2.00000
     11       8.6347      2.00000
     12      10.2973      2.00000
     13      10.5567      2.00000
     14      12.1415      2.00000
     15      13.3136      2.00000
     16      14.8238      2.00000
     17      16.7129      2.00000
     18      16.7227      2.00000
     19      17.3734      0.00003
     20      20.0437      0.00000
     21      22.5642      0.00000
     22      22.8524      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0910      2.00000
      2      -7.2972      2.00000
      3      -3.4088      2.00000
      4      -2.8171      2.00000
      5      -0.1205      2.00000
      6      -0.0768      2.00000
      7       2.9838      2.00000
      8       5.2628      2.00000
      9       5.8795      2.00000
     10       7.1797      2.00000
     11       8.6823      2.00000
     12      10.4050      2.00000
     13      10.5536      2.00000
     14      11.0486      2.00000
     15      13.9839      2.00000
     16      14.4230      2.00000
     17      16.8976      1.98870
     18      17.5063      0.00000
     19      18.1362      0.00000
     20      19.3797      0.00000
     21      21.8297      0.00000
     22      22.9134      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6095      2.00000
      2      -6.0714      2.00000
      3      -5.5712      2.00000
      4      -1.6835      2.00000
      5      -0.8128      2.00000
      6       0.7046      2.00000
      7       2.6962      2.00000
      8       3.1263      2.00000
      9       3.3277      2.00000
     10       3.4395      2.00000
     11       7.0764      2.00000
     12       7.5872      2.00000
     13       8.7093      2.00000
     14      10.7438      2.00000
     15      15.6908      2.00000
     16      18.0637      0.00000
     17      19.5699      0.00000
     18      20.2363      0.00000
     19      20.5563      0.00000
     20      21.1798      0.00000
     21      21.6769      0.00000
     22      22.5379      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7397      2.00000
      2      -4.1769      2.00000
      3      -2.4426      2.00000
      4      -2.3936      2.00000
      5      -1.0083      2.00000
      6       0.5091      2.00000
      7       0.6172      2.00000
      8       2.5654      2.00000
      9       3.4149      2.00000
     10       5.6516      2.00000
     11       5.6724      2.00000
     12       5.7976      2.00000
     13       8.9728      2.00000
     14       9.4326      2.00000
     15      18.4799      0.00000
     16      18.8341      0.00000
     17      20.3431      0.00000
     18      20.5522      0.00000
     19      21.0516      0.00000
     20      21.9205      0.00000
     21      22.4195      0.00000
     22      23.4766      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9760      2.00000
      2      -5.8969      2.00000
      3      -4.0741      2.00000
      4      -1.5720      2.00000
      5      -1.0294      2.00000
      6       1.7130      2.00000
      7       2.9221      2.00000
      8       4.6312      2.00000
      9       5.4547      2.00000
     10       6.6600      2.00000
     11       7.1982      2.00000
     12       8.0671      2.00000
     13       8.9659      2.00000
     14      11.9346      2.00000
     15      15.5845      2.00000
     16      16.1416      2.00000
     17      18.0932      0.00000
     18      18.2303      0.00000
     19      19.7159      0.00000
     20      20.2704      0.00000
     21      21.2500      0.00000
     22      21.9875      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7638      2.00000
      2      -5.2149      2.00000
      3      -3.4309      2.00000
      4      -1.5188      2.00000
      5      -0.2283      2.00000
      6       1.5679      2.00000
      7       3.8591      2.00000
      8       4.5840      2.00000
      9       4.9973      2.00000
     10       6.0435      2.00000
     11       7.8241      2.00000
     12       8.3252      2.00000
     13      10.0886      2.00000
     14      10.1052      2.00000
     15      13.0399      2.00000
     16      15.6790      2.00000
     17      16.5244      2.00000
     18      18.2450      0.00000
     19      18.4124      0.00000
     20      18.7571      0.00000
     21      18.8805      0.00000
     22      21.5751      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3058      2.00000
      2      -5.3906      2.00000
      3      -3.4266      2.00000
      4      -3.1611      2.00000
      5       0.5793      2.00000
      6       0.6789      2.00000
      7       1.0955      2.00000
      8       3.4808      2.00000
      9       3.5760      2.00000
     10       6.0001      2.00000
     11       7.2391      2.00000
     12       8.6397      2.00000
     13       8.7268      2.00000
     14       8.8710      2.00000
     15      13.5504      2.00000
     16      15.6118      2.00000
     17      16.7553      1.99999
     18      18.2143      0.00000
     19      21.0517      0.00000
     20      21.3905      0.00000
     21      22.5637      0.00000
     22      22.7168      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2509      2.00000
      2      -3.7787      2.00000
      3      -3.4603      2.00000
      4      -1.8466      2.00000
      5      -0.1173      2.00000
      6       0.9485      2.00000
      7       1.9306      2.00000
      8       2.5990      2.00000
      9       2.8819      2.00000
     10       5.5530      2.00000
     11       6.3133      2.00000
     12       6.4065      2.00000
     13       7.8352      2.00000
     14       9.3057      2.00000
     15      14.8383      2.00000
     16      15.6709      2.00000
     17      19.5793      0.00000
     18      20.8635      0.00000
     19      21.1318      0.00000
     20      21.5008      0.00000
     21      22.6268      0.00000
     22      23.6068      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0770      2.00000
      2      -5.3003      2.00000
      3      -2.1380      2.00000
      4      -1.4623      2.00000
      5       1.2957      2.00000
      6       2.4497      2.00000
      7       2.7724      2.00000
      8       2.9642      2.00000
      9       4.7693      2.00000
     10       6.0290      2.00000
     11       6.1737      2.00000
     12       6.6714      2.00000
     13       9.7121      2.00000
     14      10.6528      2.00000
     15      13.4025      2.00000
     16      16.2268      2.00000
     17      16.3397      2.00000
     18      17.6940      0.00000
     19      20.0624      0.00000
     20      20.0776      0.00000
     21      20.7424      0.00000
     22      21.7525      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0107      2.00000
      2      -8.3835      2.00000
      3      -0.9063      2.00000
      4       1.1856      2.00000
      5       1.9286      2.00000
      6       2.2634      2.00000
      7       2.4363      2.00000
      8       3.9621      2.00000
      9       4.0060      2.00000
     10       5.3943      2.00000
     11       5.7063      2.00000
     12       6.3042      2.00000
     13       8.2779      2.00000
     14       8.9572      2.00000
     15      13.2404      2.00000
     16      18.1786      0.00000
     17      18.7937      0.00000
     18      18.8958      0.00000
     19      20.2589      0.00000
     20      20.6503      0.00000
     21      20.8544      0.00000
     22      21.2252      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0787      2.00000
      2      -6.7617      2.00000
      3      -3.1863      2.00000
      4      -0.9876      2.00000
      5      -0.6323      2.00000
      6       2.1974      2.00000
      7       2.5457      2.00000
      8       2.9565      2.00000
      9       3.2881      2.00000
     10       4.7991      2.00000
     11       4.8808      2.00000
     12       6.3517      2.00000
     13       7.9996      2.00000
     14      13.1052      2.00000
     15      14.7853      2.00000
     16      15.7738      2.00000
     17      17.0016      1.71184
     18      17.9673      0.00000
     19      21.1879      0.00000
     20      22.0820      0.00000
     21      23.5346      0.00000
     22      23.8265      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4939      2.00000
      2      -5.4182      2.00000
      3      -4.1477      2.00000
      4      -3.9338      2.00000
      5      -1.6488      2.00000
      6       0.1592      2.00000
      7       3.1563      2.00000
      8       4.0914      2.00000
      9       5.6673      2.00000
     10       6.4607      2.00000
     11       7.0090      2.00000
     12       8.3914      2.00000
     13       9.3915      2.00000
     14      11.0750      2.00000
     15      11.2328      2.00000
     16      12.7088      2.00000
     17      18.1314      0.00000
     18      19.0458      0.00000
     19      20.7187      0.00000
     20      21.6008      0.00000
     21      22.8024      0.00000
     22      22.8681      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8137      2.00000
      2      -7.9478      2.00000
      3      -3.0621      2.00000
      4      -0.6543      2.00000
      5       2.1971      2.00000
      6       2.5738      2.00000
      7       2.8558      2.00000
      8       4.7570      2.00000
      9       5.3629      2.00000
     10       5.7284      2.00000
     11       5.9060      2.00000
     12       7.6245      2.00000
     13       7.7167      2.00000
     14      11.5865      2.00000
     15      14.5084      2.00000
     16      16.4242      2.00000
     17      16.4335      2.00000
     18      17.1347      0.41267
     19      17.5605      0.00000
     20      18.5066      0.00000
     21      22.4975      0.00000
     22      23.3181      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7934      2.00000
      2      -7.4373      2.00000
      3      -5.2214      2.00000
      4      -3.0005      2.00000
      5       1.0837      2.00000
      6       3.9415      2.00000
      7       4.4812      2.00000
      8       5.4563      2.00000
      9       6.3483      2.00000
     10       6.5171      2.00000
     11       6.9428      2.00000
     12       6.9947      2.00000
     13       7.5002      2.00000
     14       9.2787      2.00000
     15      13.8788      2.00000
     16      17.4592      0.00000
     17      17.4640      0.00000
     18      18.4420      0.00000
     19      18.5817      0.00000
     20      21.8292      0.00000
     21      22.3264      0.00000
     22      23.2465      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4511      2.00000
      2      -6.5087      2.00000
      3      -2.9396      2.00000
      4      -1.6316      2.00000
      5      -0.5204      2.00000
      6      -0.4011      2.00000
      7       0.5565      2.00000
      8       1.7598      2.00000
      9       5.2145      2.00000
     10       5.2694      2.00000
     11       6.4359      2.00000
     12       6.8787      2.00000
     13      10.1323      2.00000
     14      10.8406      2.00000
     15      15.0247      2.00000
     16      17.1847      0.12685
     17      19.2338      0.00000
     18      20.4183      0.00000
     19      20.6760      0.00000
     20      22.2597      0.00000
     21      22.3981      0.00000
     22      22.8201      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3279      2.00000
      2      -5.1560      2.00000
      3      -4.4455      2.00000
      4      -3.3400      2.00000
      5      -2.7928      2.00000
      6      -2.5809      2.00000
      7       4.0255      2.00000
      8       4.5683      2.00000
      9       5.2980      2.00000
     10       6.0077      2.00000
     11       7.0326      2.00000
     12       7.0840      2.00000
     13       8.8811      2.00000
     14      12.3323      2.00000
     15      15.1626      2.00000
     16      16.8501      1.99865
     17      17.4751      0.00000
     18      18.2146      0.00000
     19      19.3833      0.00000
     20      21.3147      0.00000
     21      21.8442      0.00000
     22      21.9099      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0287      2.00000
      2      -6.7547      2.00000
      3      -6.4216      2.00000
      4      -4.2675      2.00000
      5       1.3424      2.00000
      6       2.1740      2.00000
      7       4.1621      2.00000
      8       4.8016      2.00000
      9       6.7617      2.00000
     10       7.2705      2.00000
     11       8.2056      2.00000
     12       8.2265      2.00000
     13      11.4074      2.00000
     14      12.2680      2.00000
     15      12.4943      2.00000
     16      13.7338      2.00000
     17      16.5798      2.00000
     18      16.8435      1.99903
     19      18.1369      0.00000
     20      19.0104      0.00000
     21      22.5357      0.00000
     22      22.6386      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2179      2.00000
      2      -6.2059      2.00000
      3      -6.1248      2.00000
      4      -5.1510      2.00000
      5       0.7421      2.00000
      6       3.3367      2.00000
      7       3.8247      2.00000
      8       6.0993      2.00000
      9       6.5862      2.00000
     10       7.0649      2.00000
     11       7.2941      2.00000
     12       8.6910      2.00000
     13      11.0054      2.00000
     14      11.2819      2.00000
     15      12.8175      2.00000
     16      14.2331      2.00000
     17      16.8081      1.99986
     18      17.4734      0.00000
     19      17.9376      0.00000
     20      18.5401      0.00000
     21      21.5472      0.00000
     22      22.5922      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5399      2.00000
      2      -5.5068      2.00000
      3      -5.1572      2.00000
      4      -3.3685      2.00000
      5      -3.3604      2.00000
      6      -1.7344      2.00000
      7       3.8366      2.00000
      8       5.1726      2.00000
      9       5.6203      2.00000
     10       5.8275      2.00000
     11       6.4653      2.00000
     12       8.3611      2.00000
     13       8.4362      2.00000
     14      10.5320      2.00000
     15      16.1051      2.00000
     16      17.7837      0.00000
     17      17.8530      0.00000
     18      18.4616      0.00000
     19      18.8347      0.00000
     20      19.5062      0.00000
     21      21.4607      0.00000
     22      22.0618      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0245      2.00000
      2      -5.5272      2.00000
      3      -2.4015      2.00000
      4      -1.5653      2.00000
      5      -1.5125      2.00000
      6      -0.3698      2.00000
      7       0.4476      2.00000
      8       1.3578      2.00000
      9       3.5623      2.00000
     10       6.0074      2.00000
     11       7.2793      2.00000
     12       7.2816      2.00000
     13      10.3124      2.00000
     14      11.8983      2.00000
     15      15.0097      2.00000
     16      18.3367      0.00000
     17      18.7995      0.00000
     18      20.3187      0.00000
     19      20.3787      0.00000
     20      21.1604      0.00000
     21      21.5077      0.00000
     22      21.7632      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1635      2.00000
      2      -6.8297      2.00000
      3      -4.8760      2.00000
      4      -3.5298      2.00000
      5       1.5102      2.00000
      6       2.6587      2.00000
      7       3.5389      2.00000
      8       5.6985      2.00000
      9       6.2448      2.00000
     10       6.5581      2.00000
     11       6.9438      2.00000
     12       7.9874      2.00000
     13       8.0367      2.00000
     14      10.0677      2.00000
     15      14.3074      2.00000
     16      16.4437      2.00000
     17      17.8802      0.00000
     18      18.5792      0.00000
     19      19.1811      0.00000
     20      21.2827      0.00000
     21      21.3672      0.00000
     22      23.9174      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8210      2.00000
      2      -7.9428      2.00000
      3      -2.3612      2.00000
      4      -1.7060      2.00000
      5       1.5980      2.00000
      6       2.5306      2.00000
      7       3.7090      2.00000
      8       4.8611      2.00000
      9       5.3558      2.00000
     10       5.4844      2.00000
     11       6.7251      2.00000
     12       7.3319      2.00000
     13       8.0828      2.00000
     14      11.2009      2.00000
     15      14.6276      2.00000
     16      16.3065      2.00000
     17      17.1718      0.17893
     18      17.3132      0.00083
     19      17.3654      0.00004
     20      18.8534      0.00000
     21      19.9891      0.00000
     22      21.5114      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3175      2.00000
      2      -5.7298      2.00000
      3      -4.7958      2.00000
      4      -2.8361      2.00000
      5      -1.1835      2.00000
      6      -0.9285      2.00000
      7       2.6162      2.00000
      8       5.6342      2.00000
      9       5.7157      2.00000
     10       6.0616      2.00000
     11       7.5295      2.00000
     12       8.0676      2.00000
     13       9.4374      2.00000
     14       9.8150      2.00000
     15      11.2460      2.00000
     16      14.0273      2.00000
     17      19.0966      0.00000
     18      19.2773      0.00000
     19      19.4353      0.00000
     20      20.6551      0.00000
     21      20.7057      0.00000
     22      21.8914      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4472      2.00000
      2      -6.1320      2.00000
      3      -2.7770      2.00000
      4      -1.7295      2.00000
      5       0.0303      2.00000
      6       0.8012      2.00000
      7       1.8482      2.00000
      8       3.4037      2.00000
      9       3.8457      2.00000
     10       4.2298      2.00000
     11       4.7250      2.00000
     12       7.9083      2.00000
     13       9.4842      2.00000
     14      10.0137      2.00000
     15      15.5468      2.00000
     16      17.6224      0.00000
     17      18.1393      0.00000
     18      18.5809      0.00000
     19      20.4130      0.00000
     20      20.7401      0.00000
     21      21.8478      0.00000
     22      23.0924      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1930      2.00000
      2      -8.0800      2.00000
      3      -0.4829      2.00000
      4       0.6195      2.00000
      5       1.6563      2.00000
      6       1.7902      2.00000
      7       3.0144      2.00000
      8       4.0991      2.00000
      9       4.1716      2.00000
     10       4.7099      2.00000
     11       4.7174      2.00000
     12       7.4508      2.00000
     13       7.5383      2.00000
     14      10.7949      2.00000
     15      14.8155      2.00000
     16      15.9256      2.00000
     17      18.0158      0.00000
     18      18.2311      0.00000
     19      19.9828      0.00000
     20      20.6939      0.00000
     21      21.7483      0.00000
     22      22.9435      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
  9.238  12.263   0.001   0.000   0.001  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.001   0.001  -0.004  -0.001  -0.002
  0.001   0.001  -3.477   0.000  -0.000   6.802  -0.000   0.000
  0.000   0.001   0.000  -3.470  -0.002  -0.000   6.789   0.004
  0.001   0.001  -0.000  -0.002  -3.477   0.000   0.004   6.802
 -0.003  -0.004   6.802  -0.000   0.000 -15.389   0.002   0.000
 -0.001  -0.001  -0.000   6.789   0.004   0.002 -15.364  -0.007
 -0.001  -0.002   0.000   0.004   6.802   0.000  -0.007 -15.387
 total augmentation occupancy for first ion, spin component:           1
  8.847  -4.228  -0.065  -0.063  -0.068  -0.000  -0.004  -0.005
 -4.228   2.210   0.024   0.031   0.035  -0.003   0.000   0.001
 -0.065   0.024   1.722   0.070   0.034   0.163   0.011   0.004
 -0.063   0.031   0.070   1.490  -0.001   0.011   0.098   0.007
 -0.068   0.035   0.034  -0.001   1.799   0.004   0.007   0.173
 -0.000  -0.003   0.163   0.011   0.004   0.018   0.001   0.000
 -0.004   0.000   0.011   0.098   0.007   0.001   0.012   0.001
 -0.005   0.001   0.004   0.007   0.173   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0871: real time    0.0872
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.2156: real time    0.2156
    STRESS:  cpu time    0.4473: real time    0.4473
    FORCOR:  cpu time    0.0439: real time    0.0439
    FORHAR:  cpu time    0.0121: real time    0.0121
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -474.97037  -472.58846  -595.40288    -7.51652    -9.77611    42.82848
  Hartree    19.61712    26.20079    24.71869    -5.07348    -8.95962     8.44489
  E(xc)    -126.76873  -126.74983  -126.86487    -0.00157    -0.16709     0.23005
  Local     -41.15742   -50.84049    50.38045    12.43460    17.61818   -44.43065
  n-local   -24.69786   -24.61057   -37.63795     0.39858     2.12875     1.13459
  augment    -3.30998    -3.29447    -3.05957    -0.01043    -0.00789    -0.05281
  Kinetic   517.16273   518.35060   626.54197    -3.32696   -16.09564   -14.06102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.40927    16.00135    88.20962    -3.09579   -15.25943    -5.90648
  in kB     702.20141   729.18268  4019.71853  -141.07529  -695.37323  -269.15888
  external pressure =     1817.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.133E+01 0.359E+01 0.106E+00   -.177E+01 -.435E+01 -.459E+00   0.293E+00 0.114E+01 0.380E+00   0.226E-03 -.429E-03 -.258E-03
   -.133E+01 -.359E+01 -.106E+00   0.177E+01 0.435E+01 0.459E+00   -.293E+00 -.114E+01 -.380E+00   -.226E-03 0.429E-03 0.258E-03
   0.133E+01 0.359E+01 0.106E+00   -.177E+01 -.435E+01 -.459E+00   0.293E+00 0.114E+01 0.380E+00   0.226E-03 -.429E-03 -.258E-03
   -.133E+01 -.359E+01 -.106E+00   0.177E+01 0.435E+01 0.459E+00   -.293E+00 -.114E+01 -.380E+00   -.226E-03 0.429E-03 0.258E-03
   0.133E+01 0.359E+01 0.106E+00   -.177E+01 -.435E+01 -.459E+00   0.293E+00 0.114E+01 0.380E+00   0.226E-03 -.429E-03 -.258E-03
   -.133E+01 -.359E+01 -.106E+00   0.177E+01 0.435E+01 0.459E+00   -.293E+00 -.114E+01 -.380E+00   -.226E-03 0.429E-03 0.258E-03
   0.133E+01 0.359E+01 0.106E+00   -.177E+01 -.435E+01 -.459E+00   0.293E+00 0.114E+01 0.380E+00   0.226E-03 -.429E-03 -.258E-03
   -.133E+01 -.359E+01 -.106E+00   0.177E+01 0.435E+01 0.459E+00   -.293E+00 -.114E+01 -.380E+00   -.226E-03 0.429E-03 0.258E-03
 -----------------------------------------------------------------------------------------------
   0.726E-12 0.185E-11 0.370E-11   -.129E-13 -.444E-13 0.444E-14   -.167E-15 0.444E-15 0.278E-15   -.443E-13 -.813E-13 -.875E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80969     -2.03756     -1.49715        -0.156349      0.382677      0.026385
      2.18116     -2.49060     -1.60080         0.156349     -0.382677     -0.026385
      2.09095     -0.64504      0.42356        -0.156349      0.382677      0.026385
      3.46241     -1.09808      0.31992         0.156349     -0.382677     -0.026385
      1.64339      0.24745     -1.10820        -0.156349      0.382677      0.026385
      3.01486     -0.20559     -1.21184         0.156349     -0.382677     -0.026385
      3.27501     -1.64231     -1.35053        -0.156349      0.382677      0.026385
      4.64647     -2.09535     -1.45417         0.156349     -0.382677     -0.026385
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.22689411 eV

  energy  without entropy=      -50.22165334  energy(sigma->0) =      -50.22427372
 
 d Force = 0.5593149E-03[ 0.286E-03, 0.832E-03]  d Energy = 0.5635690E-03-0.425E-05
 d Force =-0.6142770E-02[-0.556E-02,-0.672E-02]  d Ewald  =-0.6144823E-02 0.205E-05


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


    POTLOK:  cpu time    0.0473: real time    0.0473


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




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


    WAVPRE:  cpu time    0.0090: real time    0.0090
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0399: real time    0.0399
     LOOP+:  cpu time    5.4431: real time    5.4453


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


    POTLOK:  cpu time    0.0426: real time    0.0426
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.9211: real time    0.9215
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0845: real time    0.0846
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.0568: real time    1.0573

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.7065929E-03  (-0.3097099E-01)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7919767 magnetization 

 Broyden mixing:
  rms(total) = 0.87690E-02    rms(broyden)= 0.87582E-02
  rms(prec ) = 0.17174E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95062539
  -Hartree energ DENC   =       -70.52462858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54663266
  PAW double counting   =      3717.23337650    -3722.90056354
  entropy T*S    EENTRO =        -0.00585218
  eigenvalues    EBANDS =       123.63939394
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22618728 eV

  energy without entropy =      -50.22033510  energy(sigma->0) =      -50.22326119


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0426
    SETDIJ:  cpu time    0.0052: real time    0.0052
     EDDAV:  cpu time    1.1567: real time    1.1579
       DOS:  cpu time    0.0021: real time    0.0020
    CHARGE:  cpu time    0.0869: real time    0.0869
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2945: real time    1.2958

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1997969E-03  (-0.3319461E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7920176 magnetization 

 Broyden mixing:
  rms(total) = 0.49325E-02    rms(broyden)= 0.49318E-02
  rms(prec ) = 0.93699E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9646
  1.9646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95062539
  -Hartree energ DENC   =       -70.52227175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54658405
  PAW double counting   =      3717.63573389    -3723.30297180
  entropy T*S    EENTRO =        -0.00586344
  eigenvalues    EBANDS =       123.63694803
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22638708 eV

  energy without entropy =      -50.22052364  energy(sigma->0) =      -50.22345536


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0436
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0343: real time    1.0343
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0878: real time    0.0878
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1744: real time    1.1744

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) : 0.4468189E-04  (-0.1126457E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7920089 magnetization 

 Broyden mixing:
  rms(total) = 0.49844E-03    rms(broyden)= 0.49822E-03
  rms(prec ) = 0.83801E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5412
  1.0116  2.0709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95062539
  -Hartree energ DENC   =       -70.52498921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54700338
  PAW double counting   =      3717.75510320    -3723.42263099
  entropy T*S    EENTRO =        -0.00588114
  eigenvalues    EBANDS =       123.63959844
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22634240 eV

  energy without entropy =      -50.22046126  energy(sigma->0) =      -50.22340183


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0439
    SETDIJ:  cpu time    0.0056: real time    0.0056
     EDDAV:  cpu time    1.0052: real time    1.0052
       DOS:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    1.0569: real time    1.0570

 eigenvalue-minimisations  :  1642
 total energy-change (2. order) :-0.8006743E-06  (-0.8357002E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7920089 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95062539
  -Hartree energ DENC   =       -70.52528360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54702760
  PAW double counting   =      3717.77605509    -3723.44359210
  entropy T*S    EENTRO =        -0.00588127
  eigenvalues    EBANDS =       123.63987716
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22634320 eV

  energy without entropy =      -50.22046193  energy(sigma->0) =      -50.22340256


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9752       2 -41.9752       3 -41.9752       4 -41.9752       5 -41.9752
       6 -41.9752       7 -41.9752       8 -41.9752
 
 
 
 E-fermi :  17.0759     XC(G=0): -14.8061     alpha+bet :-22.8049

 Fermi energy:        17.0759136339

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0160      2.00000
      2      -5.7120      2.00000
      3      -1.6377      2.00000
      4      -1.6133      2.00000
      5       1.5878      2.00000
      6       2.2049      2.00000
      7       2.7457      2.00000
      8       3.2171      2.00000
      9       4.4987      2.00000
     10       6.7049      2.00000
     11       7.0154      2.00000
     12       7.0932      2.00000
     13       8.6166      2.00000
     14       8.9718      2.00000
     15      12.3595      2.00000
     16      17.5323      0.00000
     17      18.0107      0.00000
     18      18.0682      0.00000
     19      18.9831      0.00000
     20      20.0998      0.00000
     21      20.3212      0.00000
     22      20.8588      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1290      2.00000
      2      -4.3457      2.00000
      3      -3.9094      2.00000
      4      -1.4132      2.00000
      5       0.5824      2.00000
      6       1.3047      2.00000
      7       2.0463      2.00000
      8       2.5511      2.00000
      9       4.2992      2.00000
     10       4.6568      2.00000
     11       5.4870      2.00000
     12       6.2046      2.00000
     13       6.2568      2.00000
     14      11.1821      2.00000
     15      14.6608      2.00000
     16      14.9065      2.00000
     17      18.6477      0.00000
     18      19.9671      0.00000
     19      21.2114      0.00000
     20      22.8589      0.00000
     21      23.3386      0.00000
     22      23.4387      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3626      2.00000
      2      -5.1865      2.00000
      3      -3.8104      2.00000
      4      -2.7092      2.00000
      5      -0.0610      2.00000
      6       0.1100      2.00000
      7       2.3087      2.00000
      8       3.7492      2.00000
      9       4.6251      2.00000
     10       4.7152      2.00000
     11       5.9465      2.00000
     12       8.5602      2.00000
     13       9.1008      2.00000
     14       9.4607      2.00000
     15      13.4315      2.00000
     16      15.2879      2.00000
     17      17.2827      0.00345
     18      18.0294      0.00000
     19      20.9997      0.00000
     20      22.8236      0.00000
     21      23.3126      0.00000
     22      23.3260      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7603      2.00000
      2      -5.2106      2.00000
      3      -3.6706      2.00000
      4      -1.5269      2.00000
      5       0.3291      2.00000
      6       2.0914      2.00000
      7       4.0443      2.00000
      8       4.4778      2.00000
      9       4.6974      2.00000
     10       4.7321      2.00000
     11       7.7489      2.00000
     12       8.4966      2.00000
     13      10.0256      2.00000
     14      10.3833      2.00000
     15      13.0274      2.00000
     16      15.8106      2.00000
     17      16.3733      2.00000
     18      17.7619      0.00000
     19      18.6090      0.00000
     20      19.2909      0.00000
     21      19.4405      0.00000
     22      21.6127      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8515      2.00000
      2      -6.0150      2.00000
      3      -4.8740      2.00000
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     10       6.8400      2.00000
     11       6.9732      2.00000
     12       7.5223      2.00000
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     14      10.9650      2.00000
     15      14.6400      2.00000
     16      17.6072      0.00000
     17      17.7929      0.00000
     18      18.2577      0.00000
     19      19.2179      0.00000
     20      20.6623      0.00000
     21      21.3684      0.00000
     22      22.6857      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5503      2.00000
      2      -4.8605      2.00000
      3      -2.8240      2.00000
      4      -2.4396      2.00000
      5      -1.0837      2.00000
      6       1.6165      2.00000
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      8       2.6858      2.00000
      9       4.0688      2.00000
     10       4.0821      2.00000
     11       5.4603      2.00000
     12       5.7021      2.00000
     13       8.5727      2.00000
     14       8.7679      2.00000
     15      17.0518      1.26741
     16      20.0765      0.00000
     17      20.3208      0.00000
     18      21.1455      0.00000
     19      21.3886      0.00000
     20      21.9568      0.00000
     21      22.5176      0.00000
     22      22.9948      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8748      2.00000
      2      -6.0674      2.00000
      3      -5.2561      2.00000
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      5      -0.6434      2.00000
      6      -0.4208      2.00000
      7       1.9725      2.00000
      8       2.6194      2.00000
      9       3.2240      2.00000
     10       4.6422      2.00000
     11       7.1799      2.00000
     12       7.5407      2.00000
     13       8.0359      2.00000
     14      11.9112      2.00000
     15      15.8542      2.00000
     16      16.5591      2.00000
     17      19.5281      0.00000
     18      19.9876      0.00000
     19      20.6774      0.00000
     20      21.9305      0.00000
     21      23.4456      0.00000
     22      24.4288      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0257      2.00000
      2      -7.4818      2.00000
      3      -3.7707      2.00000
      4      -1.7352      2.00000
      5      -0.3946      2.00000
      6       0.2828      2.00000
      7       2.2453      2.00000
      8       4.1242      2.00000
      9       5.9058      2.00000
     10       8.1731      2.00000
     11       8.6270      2.00000
     12      10.2929      2.00000
     13      10.5741      2.00000
     14      12.1784      2.00000
     15      13.3242      2.00000
     16      14.8753      2.00000
     17      16.6650      2.00000
     18      16.6923      2.00000
     19      17.3590      0.00006
     20      19.9694      0.00000
     21      22.5852      0.00000
     22      22.8455      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0902      2.00000
      2      -7.2967      2.00000
      3      -3.4118      2.00000
      4      -2.8152      2.00000
      5      -0.1091      2.00000
      6      -0.0721      2.00000
      7       2.9738      2.00000
      8       5.2461      2.00000
      9       5.8639      2.00000
     10       7.1951      2.00000
     11       8.6780      2.00000
     12      10.4156      2.00000
     13      10.5441      2.00000
     14      11.0630      2.00000
     15      14.0176      2.00000
     16      14.4662      2.00000
     17      16.8899      1.99147
     18      17.4594      0.00000
     19      18.0946      0.00000
     20      19.3339      0.00000
     21      21.8393      0.00000
     22      22.9266      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6084      2.00000
      2      -6.0704      2.00000
      3      -5.5706      2.00000
      4      -1.6843      2.00000
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      6       0.6908      2.00000
      7       2.7072      2.00000
      8       3.1387      2.00000
      9       3.3328      2.00000
     10       3.4372      2.00000
     11       7.0575      2.00000
     12       7.5987      2.00000
     13       8.6980      2.00000
     14      10.7288      2.00000
     15      15.6930      2.00000
     16      18.0879      0.00000
     17      19.5742      0.00000
     18      20.2387      0.00000
     19      20.5493      0.00000
     20      21.1789      0.00000
     21      21.6704      0.00000
     22      22.5343      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7394      2.00000
      2      -4.1680      2.00000
      3      -2.4597      2.00000
      4      -2.3924      2.00000
      5      -1.0069      2.00000
      6       0.5164      2.00000
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      9       3.4076      2.00000
     10       5.6521      2.00000
     11       5.6844      2.00000
     12       5.7966      2.00000
     13       8.9635      2.00000
     14       9.4176      2.00000
     15      18.5097      0.00000
     16      18.8245      0.00000
     17      20.3167      0.00000
     18      20.5610      0.00000
     19      21.0517      0.00000
     20      21.9077      0.00000
     21      22.4208      0.00000
     22      23.4642      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9754      2.00000
      2      -5.8964      2.00000
      3      -4.0749      2.00000
      4      -1.5657      2.00000
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      6       1.7052      2.00000
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     10       6.6596      2.00000
     11       7.2262      2.00000
     12       8.0545      2.00000
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     14      12.0075      2.00000
     15      15.4816      2.00000
     16      16.1036      2.00000
     17      18.1345      0.00000
     18      18.2606      0.00000
     19      19.6867      0.00000
     20      20.2818      0.00000
     21      21.2763      0.00000
     22      22.0087      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7632      2.00000
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      3      -3.4303      2.00000
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     10       6.0284      2.00000
     11       7.8540      2.00000
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     14      10.1271      2.00000
     15      13.0096      2.00000
     16      15.6877      2.00000
     17      16.5317      2.00000
     18      18.2417      0.00000
     19      18.4184      0.00000
     20      18.6845      0.00000
     21      18.8855      0.00000
     22      21.5828      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3051      2.00000
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      3      -3.4229      2.00000
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      5       0.5951      2.00000
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     10       5.9968      2.00000
     11       7.2243      2.00000
     12       8.6421      2.00000
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     14       8.8838      2.00000
     15      13.5287      2.00000
     16      15.5621      2.00000
     17      16.8083      1.99985
     18      18.2417      0.00000
     19      21.0462      0.00000
     20      21.4069      0.00000
     21      22.5415      0.00000
     22      22.7027      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2507      2.00000
      2      -3.7778      2.00000
      3      -3.4542      2.00000
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     10       5.5546      2.00000
     11       6.3246      2.00000
     12       6.4095      2.00000
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     14       9.2677      2.00000
     15      14.8467      2.00000
     16      15.7110      2.00000
     17      19.5449      0.00000
     18      20.8443      0.00000
     19      21.0958      0.00000
     20      21.4801      0.00000
     21      22.7107      0.00000
     22      23.5985      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0766      2.00000
      2      -5.3010      2.00000
      3      -2.1314      2.00000
      4      -1.4635      2.00000
      5       1.3005      2.00000
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      9       4.7617      2.00000
     10       6.0270      2.00000
     11       6.1619      2.00000
     12       6.6691      2.00000
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     14      10.7113      2.00000
     15      13.3875      2.00000
     16      16.2232      2.00000
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     18      17.6855      0.00000
     19      20.0829      0.00000
     20      20.1465      0.00000
     21      20.7250      0.00000
     22      21.7895      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0102      2.00000
      2      -8.3829      2.00000
      3      -0.9036      2.00000
      4       1.1861      2.00000
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      6       2.2633      2.00000
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     10       5.3818      2.00000
     11       5.6899      2.00000
     12       6.3129      2.00000
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     15      13.2051      2.00000
     16      18.1100      0.00000
     17      18.7832      0.00000
     18      18.8843      0.00000
     19      20.2672      0.00000
     20      20.7032      0.00000
     21      20.8588      0.00000
     22      21.2814      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0777      2.00000
      2      -6.7620      2.00000
      3      -3.1869      2.00000
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      6       2.1863      2.00000
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      9       3.2948      2.00000
     10       4.7943      2.00000
     11       4.8727      2.00000
     12       6.3610      2.00000
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     14      13.0667      2.00000
     15      14.8245      2.00000
     16      15.7796      2.00000
     17      17.0002      1.71547
     18      17.9724      0.00000
     19      21.1832      0.00000
     20      22.1044      0.00000
     21      23.5243      0.00000
     22      23.8066      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4940      2.00000
      2      -5.4161      2.00000
      3      -4.1435      2.00000
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      5      -1.6484      2.00000
      6       0.1468      2.00000
      7       3.1503      2.00000
      8       4.0948      2.00000
      9       5.6684      2.00000
     10       6.4763      2.00000
     11       7.0016      2.00000
     12       8.3806      2.00000
     13       9.3961      2.00000
     14      11.0872      2.00000
     15      11.2167      2.00000
     16      12.6955      2.00000
     17      18.1357      0.00000
     18      19.0677      0.00000
     19      20.7194      0.00000
     20      21.5695      0.00000
     21      22.7905      0.00000
     22      22.9058      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8134      2.00000
      2      -7.9467      2.00000
      3      -3.0598      2.00000
      4      -0.6490      2.00000
      5       2.1817      2.00000
      6       2.5801      2.00000
      7       2.8511      2.00000
      8       4.7540      2.00000
      9       5.3961      2.00000
     10       5.7162      2.00000
     11       5.9175      2.00000
     12       7.6045      2.00000
     13       7.6903      2.00000
     14      11.6510      2.00000
     15      14.5026      2.00000
     16      16.3148      2.00000
     17      16.4621      2.00000
     18      17.1167      0.56447
     19      17.5654      0.00000
     20      18.4965      0.00000
     21      22.5087      0.00000
     22      23.3378      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7931      2.00000
      2      -7.4361      2.00000
      3      -5.2193      2.00000
      4      -3.0011      2.00000
      5       1.0899      2.00000
      6       3.9301      2.00000
      7       4.4688      2.00000
      8       5.4607      2.00000
      9       6.3587      2.00000
     10       6.5416      2.00000
     11       6.9160      2.00000
     12       6.9845      2.00000
     13       7.4947      2.00000
     14       9.3131      2.00000
     15      13.8682      2.00000
     16      17.4152      0.00000
     17      17.4709      0.00000
     18      18.4888      0.00000
     19      18.5657      0.00000
     20      21.7869      0.00000
     21      22.3334      0.00000
     22      23.2639      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4499      2.00000
      2      -6.5085      2.00000
      3      -2.9385      2.00000
      4      -1.6288      2.00000
      5      -0.5128      2.00000
      6      -0.4106      2.00000
      7       0.5443      2.00000
      8       1.7652      2.00000
      9       5.2086      2.00000
     10       5.2778      2.00000
     11       6.4502      2.00000
     12       6.8681      2.00000
     13      10.1310      2.00000
     14      10.7995      2.00000
     15      15.0638      2.00000
     16      17.1925      0.09930
     17      19.2726      0.00000
     18      20.4238      0.00000
     19      20.6367      0.00000
     20      22.1556      0.00000
     21      22.3905      0.00000
     22      22.8427      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3271      2.00000
      2      -5.1558      2.00000
      3      -4.4343      2.00000
      4      -3.3373      2.00000
      5      -2.8114      2.00000
      6      -2.5814      2.00000
      7       4.0284      2.00000
      8       4.5767      2.00000
      9       5.2932      2.00000
     10       6.0046      2.00000
     11       7.0380      2.00000
     12       7.0784      2.00000
     13       8.8792      2.00000
     14      12.2801      2.00000
     15      15.2228      2.00000
     16      16.8637      1.99731
     17      17.4838      0.00000
     18      18.1932      0.00000
     19      19.3930      0.00000
     20      21.2842      0.00000
     21      21.8491      0.00000
     22      21.9092      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0285      2.00000
      2      -6.7532      2.00000
      3      -6.4197      2.00000
      4      -4.2663      2.00000
      5       1.3341      2.00000
      6       2.1721      2.00000
      7       4.1702      2.00000
      8       4.8123      2.00000
      9       6.7434      2.00000
     10       7.2776      2.00000
     11       8.1917      2.00000
     12       8.2171      2.00000
     13      11.4311      2.00000
     14      12.2638      2.00000
     15      12.4966      2.00000
     16      13.7883      2.00000
     17      16.5710      2.00000
     18      16.8390      1.99919
     19      18.1132      0.00000
     20      18.9477      0.00000
     21      22.5112      0.00000
     22      22.6014      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2165      2.00000
      2      -6.2054      2.00000
      3      -6.1251      2.00000
      4      -5.1488      2.00000
      5       0.7425      2.00000
      6       3.3277      2.00000
      7       3.8364      2.00000
      8       6.0901      2.00000
      9       6.5683      2.00000
     10       7.0784      2.00000
     11       7.3005      2.00000
     12       8.6738      2.00000
     13      11.0092      2.00000
     14      11.2806      2.00000
     15      12.8478      2.00000
     16      14.2838      2.00000
     17      16.8057      1.99987
     18      17.4532      0.00000
     19      17.8812      0.00000
     20      18.5084      0.00000
     21      21.5391      0.00000
     22      22.6136      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5396      2.00000
      2      -5.5034      2.00000
      3      -5.1554      2.00000
      4      -3.3690      2.00000
      5      -3.3598      2.00000
      6      -1.7447      2.00000
      7       3.8335      2.00000
      8       5.1799      2.00000
      9       5.6264      2.00000
     10       5.8468      2.00000
     11       6.4588      2.00000
     12       8.3510      2.00000
     13       8.4056      2.00000
     14      10.5302      2.00000
     15      16.1144      2.00000
     16      17.8060      0.00000
     17      17.8386      0.00000
     18      18.4857      0.00000
     19      18.8520      0.00000
     20      19.4823      0.00000
     21      21.4662      0.00000
     22      22.0587      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0241      2.00000
      2      -5.5228      2.00000
      3      -2.4128      2.00000
      4      -1.5650      2.00000
      5      -1.5103      2.00000
      6      -0.3659      2.00000
      7       0.4508      2.00000
      8       1.3510      2.00000
      9       3.5691      2.00000
     10       6.0144      2.00000
     11       7.2725      2.00000
     12       7.2729      2.00000
     13      10.3094      2.00000
     14      11.8710      2.00000
     15      15.0359      2.00000
     16      18.3577      0.00000
     17      18.8045      0.00000
     18      20.3017      0.00000
     19      20.3888      0.00000
     20      21.1612      0.00000
     21      21.4911      0.00000
     22      21.7405      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1625      2.00000
      2      -6.8292      2.00000
      3      -4.8760      2.00000
      4      -3.5265      2.00000
      5       1.5065      2.00000
      6       2.6600      2.00000
      7       3.5410      2.00000
      8       5.6918      2.00000
      9       6.2351      2.00000
     10       6.5610      2.00000
     11       6.9331      2.00000
     12       7.9783      2.00000
     13       8.0663      2.00000
     14      10.0953      2.00000
     15      14.2684      2.00000
     16      16.4026      2.00000
     17      17.8997      0.00000
     18      18.6238      0.00000
     19      19.1616      0.00000
     20      21.2824      0.00000
     21      21.3601      0.00000
     22      23.8312      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8201      2.00000
      2      -7.9428      2.00000
      3      -2.3599      2.00000
      4      -1.7023      2.00000
      5       1.5951      2.00000
      6       2.5431      2.00000
      7       3.6995      2.00000
      8       4.8744      2.00000
      9       5.3369      2.00000
     10       5.4780      2.00000
     11       6.7408      2.00000
     12       7.3099      2.00000
     13       8.0821      2.00000
     14      11.2535      2.00000
     15      14.5549      2.00000
     16      16.3124      2.00000
     17      17.1404      0.36146
     18      17.3169      0.00065
     19      17.3828      0.00001
     20      18.8306      0.00000
     21      19.9918      0.00000
     22      21.5349      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3162      2.00000
      2      -5.7304      2.00000
      3      -4.7963      2.00000
      4      -2.8222      2.00000
      5      -1.2038      2.00000
      6      -0.9266      2.00000
      7       2.6263      2.00000
      8       5.6217      2.00000
      9       5.7001      2.00000
     10       6.0694      2.00000
     11       7.5208      2.00000
     12       8.0791      2.00000
     13       9.4374      2.00000
     14       9.8147      2.00000
     15      11.2426      2.00000
     16      14.0357      2.00000
     17      19.0864      0.00000
     18      19.2667      0.00000
     19      19.4365      0.00000
     20      20.6548      0.00000
     21      20.7163      0.00000
     22      21.8885      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4472      2.00000
      2      -6.1298      2.00000
      3      -2.7741      2.00000
      4      -1.7305      2.00000
      5       0.0214      2.00000
      6       0.8025      2.00000
      7       1.8508      2.00000
      8       3.4013      2.00000
      9       3.8509      2.00000
     10       4.2189      2.00000
     11       4.7362      2.00000
     12       7.8992      2.00000
     13       9.4693      2.00000
     14      10.0148      2.00000
     15      15.5531      2.00000
     16      17.6167      0.00000
     17      18.1234      0.00000
     18      18.6117      0.00000
     19      20.4141      0.00000
     20      20.7519      0.00000
     21      21.8570      0.00000
     22      23.0559      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1925      2.00000
      2      -8.0794      2.00000
      3      -0.4844      2.00000
      4       0.6264      2.00000
      5       1.6620      2.00000
      6       1.7937      2.00000
      7       3.0226      2.00000
      8       4.1045      2.00000
      9       4.1640      2.00000
     10       4.6960      2.00000
     11       4.7007      2.00000
     12       7.4377      2.00000
     13       7.5518      2.00000
     14      10.8534      2.00000
     15      14.7199      2.00000
     16      15.8849      2.00000
     17      18.0054      0.00000
     18      18.2515      0.00000
     19      19.9562      0.00000
     20      20.7518      0.00000
     21      21.7778      0.00000
     22      22.9852      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
  9.238  12.263   0.001   0.000   0.001  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.001   0.001  -0.003  -0.002  -0.002
  0.001   0.001  -3.477   0.000  -0.000   6.802  -0.001  -0.000
  0.000   0.001   0.000  -3.469  -0.002  -0.001   6.788   0.003
  0.001   0.001  -0.000  -0.002  -3.478  -0.000   0.003   6.802
 -0.003  -0.003   6.802  -0.001  -0.000 -15.388   0.002   0.001
 -0.001  -0.002  -0.001   6.788   0.003   0.002 -15.364  -0.007
 -0.001  -0.002  -0.000   0.003   6.802   0.001  -0.007 -15.387
 total augmentation occupancy for first ion, spin component:           1
  8.848  -4.228  -0.067  -0.056  -0.068  -0.001  -0.004  -0.005
 -4.228   2.210   0.025   0.027   0.035  -0.003   0.000   0.001
 -0.067   0.025   1.724   0.069   0.034   0.164   0.011   0.004
 -0.056   0.027   0.069   1.488  -0.001   0.011   0.098   0.007
 -0.068   0.035   0.034  -0.001   1.799   0.004   0.007   0.173
 -0.001  -0.003   0.164   0.011   0.004   0.018   0.001   0.000
 -0.004   0.000   0.011   0.098   0.007   0.001   0.012   0.001
 -0.005   0.001   0.004   0.007   0.173   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0873: real time    0.0873
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.2155: real time    0.2155
    STRESS:  cpu time    0.4407: real time    0.4408
    FORCOR:  cpu time    0.0442: real time    0.0442
    FORHAR:  cpu time    0.0121: real time    0.0121
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -473.12863  -473.00433  -596.81998    -7.77155   -10.94664    41.63933
  Hartree    19.96669    26.02754    24.53138    -5.11584    -9.16095     8.23693
  E(xc)    -126.76342  -126.75223  -126.86892    -0.00183    -0.17302     0.22350
  Local     -42.95200   -50.39767    51.77549    12.67634    18.82464   -43.29836
  n-local   -24.63183   -24.60508   -37.62322     0.36515     2.13781     1.11337
  augment    -3.31201    -3.29277    -3.05766    -0.00999    -0.00708    -0.05091
  Kinetic   516.90995   518.30594   626.81567    -3.22825   -15.92078   -13.78525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.62252    15.81519    88.28653    -3.08597   -15.24600    -5.92137
  in kB     711.91938   720.69928  4023.22339  -140.62780  -694.76132  -269.83736
  external pressure =     1818.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.141E+01 0.342E+01 0.215E+00   -.190E+01 -.415E+01 -.580E+00   0.273E+00 0.113E+01 0.456E+00   0.503E-03 -.772E-03 -.484E-03
   -.141E+01 -.342E+01 -.215E+00   0.190E+01 0.415E+01 0.580E+00   -.273E+00 -.113E+01 -.456E+00   -.503E-03 0.772E-03 0.484E-03
   0.141E+01 0.342E+01 0.215E+00   -.190E+01 -.415E+01 -.580E+00   0.273E+00 0.113E+01 0.456E+00   0.503E-03 -.772E-03 -.484E-03
   -.141E+01 -.342E+01 -.215E+00   0.190E+01 0.415E+01 0.580E+00   -.273E+00 -.113E+01 -.456E+00   -.503E-03 0.772E-03 0.484E-03
   0.141E+01 0.342E+01 0.215E+00   -.190E+01 -.415E+01 -.580E+00   0.273E+00 0.113E+01 0.456E+00   0.503E-03 -.772E-03 -.484E-03
   -.141E+01 -.342E+01 -.215E+00   0.190E+01 0.415E+01 0.580E+00   -.273E+00 -.113E+01 -.456E+00   -.503E-03 0.772E-03 0.484E-03
   0.141E+01 0.342E+01 0.215E+00   -.190E+01 -.415E+01 -.580E+00   0.273E+00 0.113E+01 0.456E+00   0.503E-03 -.772E-03 -.484E-03
   -.141E+01 -.342E+01 -.215E+00   0.190E+01 0.415E+01 0.580E+00   -.273E+00 -.113E+01 -.456E+00   -.503E-03 0.772E-03 0.484E-03
 -----------------------------------------------------------------------------------------------
   0.291E-12 0.906E-12 0.828E-12   0.711E-14 -.533E-14 0.300E-14   0.555E-16 0.888E-15 -.555E-16   0.133E-13 0.256E-13 0.303E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.81005     -2.03694     -1.50138        -0.214288      0.394847      0.089921
      2.18080     -2.49123     -1.59657         0.214288     -0.394847     -0.089921
      2.09130     -0.64442      0.41933        -0.214288      0.394847      0.089921
      3.46206     -1.09871      0.32414         0.214288     -0.394847     -0.089921
      1.64375      0.24808     -1.11242        -0.214288      0.394847      0.089921
      3.01450     -0.20621     -1.20761         0.214288     -0.394847     -0.089921
      3.27536     -1.64168     -1.35476        -0.214288      0.394847      0.089921
      4.64612     -2.09597     -1.44995         0.214288     -0.394847     -0.089921
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.22634320 eV

  energy  without entropy=      -50.22046193  energy(sigma->0) =      -50.22340256
 
 d Force =-0.5534529E-03[-0.168E-02, 0.573E-03]  d Energy =-0.5509087E-03-0.254E-05
 d Force =-0.8740357E-02[-0.635E-02,-0.111E-01]  d Ewald  =-0.8755475E-02 0.151E-04


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


    POTLOK:  cpu time    0.0471: real time    0.0471


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




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


    WAVPRE:  cpu time    0.0094: real time    0.0094
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0412: real time    0.0412
     LOOP+:  cpu time    5.4947: real time    5.4965


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


    POTLOK:  cpu time    0.0432: real time    0.0432
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    0.9017: real time    0.9017
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0875: real time    0.0875
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.0415: real time    1.0415

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.5421356E-03  (-0.1722290E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7921530 magnetization 

 Broyden mixing:
  rms(total) = 0.64939E-02    rms(broyden)= 0.64858E-02
  rms(prec ) = 0.12724E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95670373
  -Hartree energ DENC   =       -70.53346502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54714360
  PAW double counting   =      3717.81770552    -3723.48526135
  entropy T*S    EENTRO =        -0.00540222
  eigenvalues    EBANDS =       123.65301936
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22688453 eV

  energy without entropy =      -50.22148232  energy(sigma->0) =      -50.22418342


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0442
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.1228: real time    1.1229
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0871: real time    0.0871
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2627: real time    1.2629

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1095175E-03  (-0.1833742E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7921747 magnetization 

 Broyden mixing:
  rms(total) = 0.36455E-02    rms(broyden)= 0.36449E-02
  rms(prec ) = 0.69230E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9570
  1.9570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95670373
  -Hartree energ DENC   =       -70.53427598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54709815
  PAW double counting   =      3717.66127690    -3723.32867888
  entropy T*S    EENTRO =        -0.00539005
  eigenvalues    EBANDS =       123.65360023
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22699405 eV

  energy without entropy =      -50.22160400  energy(sigma->0) =      -50.22429902


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0439
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0428: real time    1.0430
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0875: real time    0.0875
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1831: real time    1.1832

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) : 0.2587696E-04  (-0.6211741E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7921798 magnetization 

 Broyden mixing:
  rms(total) = 0.36150E-03    rms(broyden)= 0.36133E-03
  rms(prec ) = 0.60546E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5392
  1.0109  2.0675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95670373
  -Hartree energ DENC   =       -70.53409652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54695261
  PAW double counting   =      3717.48270918    -3723.15001863
  entropy T*S    EENTRO =        -0.00537705
  eigenvalues    EBANDS =       123.65348666
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22696817 eV

  energy without entropy =      -50.22159112  energy(sigma->0) =      -50.22427965


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0440
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.9594: real time    0.9595
       DOS:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    1.0111: real time    1.0112

 eigenvalue-minimisations  :  1542
 total energy-change (2. order) :-0.3218697E-06  (-0.4497894E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7921798 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95670373
  -Hartree energ DENC   =       -70.53388095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54693477
  PAW double counting   =      3717.45760304    -3723.12490222
  entropy T*S    EENTRO =        -0.00537693
  eigenvalues    EBANDS =       123.65327821
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22696849 eV

  energy without entropy =      -50.22159157  energy(sigma->0) =      -50.22428003


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9749       2 -41.9749       3 -41.9749       4 -41.9749       5 -41.9749
       6 -41.9749       7 -41.9749       8 -41.9749
 
 
 
 E-fermi :  17.0770     XC(G=0): -14.8060     alpha+bet :-22.8049

 Fermi energy:        17.0770097456

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0163      2.00000
      2      -5.7115      2.00000
      3      -1.6446      2.00000
      4      -1.6134      2.00000
      5       1.5846      2.00000
      6       2.2050      2.00000
      7       2.7553      2.00000
      8       3.2247      2.00000
      9       4.4750      2.00000
     10       6.7195      2.00000
     11       7.0293      2.00000
     12       7.1054      2.00000
     13       8.6086      2.00000
     14       8.9453      2.00000
     15      12.3674      2.00000
     16      17.5342      0.00000
     17      18.0172      0.00000
     18      18.1385      0.00000
     19      18.9627      0.00000
     20      20.0502      0.00000
     21      20.3447      0.00000
     22      20.8283      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1294      2.00000
      2      -4.3446      2.00000
      3      -3.9093      2.00000
      4      -1.4196      2.00000
      5       0.5720      2.00000
      6       1.3119      2.00000
      7       2.0619      2.00000
      8       2.5483      2.00000
      9       4.3131      2.00000
     10       4.6507      2.00000
     11       5.4835      2.00000
     12       6.2091      2.00000
     13       6.2445      2.00000
     14      11.2115      2.00000
     15      14.6257      2.00000
     16      14.9002      2.00000
     17      18.6723      0.00000
     18      19.9417      0.00000
     19      21.2252      0.00000
     20      22.8831      0.00000
     21      23.3353      0.00000
     22      23.4319      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3628      2.00000
      2      -5.1873      2.00000
      3      -3.8114      2.00000
      4      -2.7104      2.00000
      5      -0.0582      2.00000
      6       0.1079      2.00000
      7       2.3193      2.00000
      8       3.7545      2.00000
      9       4.6250      2.00000
     10       4.7030      2.00000
     11       5.9472      2.00000
     12       8.5573      2.00000
     13       9.0957      2.00000
     14       9.4657      2.00000
     15      13.4517      2.00000
     16      15.3332      2.00000
     17      17.2323      0.02809
     18      18.0065      0.00000
     19      21.0005      0.00000
     20      22.8020      0.00000
     21      23.3227      0.00000
     22      23.3418      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7606      2.00000
      2      -5.2106      2.00000
      3      -3.6714      2.00000
      4      -1.5316      2.00000
      5       0.3235      2.00000
      6       2.1034      2.00000
      7       4.0453      2.00000
      8       4.4631      2.00000
      9       4.7032      2.00000
     10       4.7403      2.00000
     11       7.7510      2.00000
     12       8.5083      2.00000
     13       9.9922      2.00000
     14      10.3892      2.00000
     15      13.0274      2.00000
     16      15.7970      2.00000
     17      16.3748      2.00000
     18      17.8374      0.00000
     19      18.6067      0.00000
     20      19.2975      0.00000
     21      19.4453      0.00000
     22      21.5967      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8518      2.00000
      2      -6.0159      2.00000
      3      -4.8742      2.00000
      4      -0.8050      2.00000
      5      -0.4390      2.00000
      6       1.7058      2.00000
      7       2.4490      2.00000
      8       5.4462      2.00000
      9       5.8625      2.00000
     10       6.8257      2.00000
     11       6.9741      2.00000
     12       7.5094      2.00000
     13       8.3166      2.00000
     14      10.9316      2.00000
     15      14.6529      2.00000
     16      17.6691      0.00000
     17      17.7838      0.00000
     18      18.2212      0.00000
     19      19.2200      0.00000
     20      20.6874      0.00000
     21      21.3473      0.00000
     22      22.6844      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5507      2.00000
      2      -4.8610      2.00000
      3      -2.8243      2.00000
      4      -2.4408      2.00000
      5      -1.0846      2.00000
      6       1.6190      2.00000
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     10       4.0706      2.00000
     11       5.4683      2.00000
     12       5.6811      2.00000
     13       8.5756      2.00000
     14       8.7944      2.00000
     15      17.0319      1.47603
     16      20.0703      0.00000
     17      20.3091      0.00000
     18      21.1350      0.00000
     19      21.4032      0.00000
     20      21.9847      0.00000
     21      22.5473      0.00000
     22      22.9819      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8753      2.00000
      2      -6.0677      2.00000
      3      -5.2579      2.00000
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      9       3.2253      2.00000
     10       4.6416      2.00000
     11       7.1855      2.00000
     12       7.5473      2.00000
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     14      11.9302      2.00000
     15      15.8502      2.00000
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     17      19.5526      0.00000
     18      19.9862      0.00000
     19      20.6590      0.00000
     20      21.9392      0.00000
     21      23.4750      0.00000
     22      24.4119      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0260      2.00000
      2      -7.4824      2.00000
      3      -3.7712      2.00000
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      5      -0.3900      2.00000
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      8       4.1285      2.00000
      9       5.9174      2.00000
     10       8.1756      2.00000
     11       8.6327      2.00000
     12      10.2961      2.00000
     13      10.5612      2.00000
     14      12.1510      2.00000
     15      13.3163      2.00000
     16      14.8370      2.00000
     17      16.7075      2.00000
     18      16.7078      2.00000
     19      17.3696      0.00004
     20      20.0246      0.00000
     21      22.5698      0.00000
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 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0908      2.00000
      2      -7.2971      2.00000
      3      -3.4096      2.00000
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      9       5.8755      2.00000
     10       7.1837      2.00000
     11       8.6812      2.00000
     12      10.4077      2.00000
     13      10.5511      2.00000
     14      11.0523      2.00000
     15      13.9925      2.00000
     16      14.4341      2.00000
     17      16.8955      1.98972
     18      17.4943      0.00000
     19      18.1256      0.00000
     20      19.3680      0.00000
     21      21.8323      0.00000
     22      22.9168      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6092      2.00000
      2      -6.0711      2.00000
      3      -5.5710      2.00000
      4      -1.6838      2.00000
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      6       0.7010      2.00000
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      8       3.1295      2.00000
      9       3.3290      2.00000
     10       3.4389      2.00000
     11       7.0715      2.00000
     12       7.5902      2.00000
     13       8.7064      2.00000
     14      10.7399      2.00000
     15      15.6914      2.00000
     16      18.0699      0.00000
     17      19.5708      0.00000
     18      20.2373      0.00000
     19      20.5545      0.00000
     20      21.1796      0.00000
     21      21.6748      0.00000
     22      22.5370      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7396      2.00000
      2      -4.1745      2.00000
      3      -2.4471      2.00000
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      9       3.4130      2.00000
     10       5.6518      2.00000
     11       5.6755      2.00000
     12       5.7973      2.00000
     13       8.9704      2.00000
     14       9.4287      2.00000
     15      18.4875      0.00000
     16      18.8314      0.00000
     17      20.3364      0.00000
     18      20.5548      0.00000
     19      21.0517      0.00000
     20      21.9171      0.00000
     21      22.4198      0.00000
     22      23.4741      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9758      2.00000
      2      -5.8968      2.00000
      3      -4.0743      2.00000
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      5      -1.0286      2.00000
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     10       6.6598      2.00000
     11       7.2051      2.00000
     12       8.0639      2.00000
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     14      11.9530      2.00000
     15      15.5583      2.00000
     16      16.1318      2.00000
     17      18.1037      0.00000
     18      18.2381      0.00000
     19      19.7083      0.00000
     20      20.2733      0.00000
     21      21.2568      0.00000
     22      21.9929      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7636      2.00000
      2      -5.2153      2.00000
      3      -3.4307      2.00000
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     10       6.0397      2.00000
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     12       8.3236      2.00000
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     14      10.1109      2.00000
     15      13.0320      2.00000
     16      15.6814      2.00000
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     18      18.2441      0.00000
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     20      18.7385      0.00000
     21      18.8819      0.00000
     22      21.5771      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3056      2.00000
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     15      13.5450      2.00000
     16      15.5992      2.00000
     17      16.7688      1.99999
     18      18.2213      0.00000
     19      21.0501      0.00000
     20      21.3948      0.00000
     21      22.5580      0.00000
     22      22.7131      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2508      2.00000
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     11       6.3160      2.00000
     12       6.4072      2.00000
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     16      15.6811      2.00000
     17      19.5707      0.00000
     18      20.8585      0.00000
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     20      21.4954      0.00000
     21      22.6481      0.00000
     22      23.6046      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0769      2.00000
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     10       6.0285      2.00000
     11       6.1707      2.00000
     12       6.6707      2.00000
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     16      16.2268      2.00000
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     18      17.6918      0.00000
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     20      20.0950      0.00000
     21      20.7373      0.00000
     22      21.7620      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
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      2      -8.3833      2.00000
      3      -0.9056      2.00000
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     10       5.3911      2.00000
     11       5.7021      2.00000
     12       6.3064      2.00000
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     15      13.2312      2.00000
     16      18.1610      0.00000
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     19      20.2610      0.00000
     20      20.6637      0.00000
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 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0784      2.00000
      2      -6.7617      2.00000
      3      -3.1865      2.00000
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      5      -0.6313      2.00000
      6       2.1945      2.00000
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     10       4.7979      2.00000
     11       4.8787      2.00000
     12       6.3541      2.00000
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     14      13.0960      2.00000
     15      14.7945      2.00000
     16      15.7753      2.00000
     17      17.0015      1.71444
     18      17.9686      0.00000
     19      21.1869      0.00000
     20      22.0875      0.00000
     21      23.5320      0.00000
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 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4939      2.00000
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      3      -4.1466      2.00000
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     10       6.4647      2.00000
     11       7.0071      2.00000
     12       8.3886      2.00000
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     17      18.1325      0.00000
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     19      20.7188      0.00000
     20      21.5926      0.00000
     21      22.7993      0.00000
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 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8136      2.00000
      2      -7.9475      2.00000
      3      -3.0615      2.00000
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     10       5.7252      2.00000
     11       5.9089      2.00000
     12       7.6193      2.00000
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     14      11.6027      2.00000
     15      14.5069      2.00000
     16      16.3962      2.00000
     17      16.4408      2.00000
     18      17.1301      0.45287
     19      17.5618      0.00000
     20      18.5039      0.00000
     21      22.5004      0.00000
     22      23.3231      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7933      2.00000
      2      -7.4370      2.00000
      3      -5.2208      2.00000
      4      -3.0007      2.00000
      5       1.0853      2.00000
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     10       6.5233      2.00000
     11       6.9359      2.00000
     12       6.9922      2.00000
     13       7.4989      2.00000
     14       9.2873      2.00000
     15      13.8760      2.00000
     16      17.4516      0.00000
     17      17.4623      0.00000
     18      18.4539      0.00000
     19      18.5777      0.00000
     20      21.8184      0.00000
     21      22.3281      0.00000
     22      23.2509      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4508      2.00000
      2      -6.5087      2.00000
      3      -2.9393      2.00000
      4      -1.6309      2.00000
      5      -0.5184      2.00000
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     10       5.2715      2.00000
     11       6.4395      2.00000
     12       6.8759      2.00000
     13      10.1319      2.00000
     14      10.8303      2.00000
     15      15.0342      2.00000
     16      17.1868      0.12067
     17      19.2437      0.00000
     18      20.4198      0.00000
     19      20.6660      0.00000
     20      22.2331      0.00000
     21      22.3962      0.00000
     22      22.8260      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3277      2.00000
      2      -5.1559      2.00000
      3      -4.4426      2.00000
      4      -3.3393      2.00000
      5      -2.7977      2.00000
      6      -2.5811      2.00000
      7       4.0263      2.00000
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     10       6.0069      2.00000
     11       7.0340      2.00000
     12       7.0825      2.00000
     13       8.8805      2.00000
     14      12.3193      2.00000
     15      15.1774      2.00000
     16      16.8536      1.99842
     17      17.4775      0.00000
     18      18.2091      0.00000
     19      19.3857      0.00000
     20      21.3069      0.00000
     21      21.8456      0.00000
     22      21.9097      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0286      2.00000
      2      -6.7543      2.00000
      3      -6.4211      2.00000
      4      -4.2672      2.00000
      5       1.3402      2.00000
      6       2.1735      2.00000
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      9       6.7570      2.00000
     10       7.2724      2.00000
     11       8.2020      2.00000
     12       8.2240      2.00000
     13      11.4134      2.00000
     14      12.2670      2.00000
     15      12.4950      2.00000
     16      13.7477      2.00000
     17      16.5775      2.00000
     18      16.8421      1.99911
     19      18.1308      0.00000
     20      18.9945      0.00000
     21      22.5295      0.00000
     22      22.6291      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2175      2.00000
      2      -6.2058      2.00000
      3      -6.1249      2.00000
      4      -5.1504      2.00000
      5       0.7422      2.00000
      6       3.3344      2.00000
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      8       6.0969      2.00000
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     10       7.0683      2.00000
     11       7.2958      2.00000
     12       8.6865      2.00000
     13      11.0064      2.00000
     14      11.2816      2.00000
     15      12.8253      2.00000
     16      14.2460      2.00000
     17      16.8073      1.99986
     18      17.4682      0.00000
     19      17.9232      0.00000
     20      18.5320      0.00000
     21      21.5452      0.00000
     22      22.5977      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5398      2.00000
      2      -5.5059      2.00000
      3      -5.1568      2.00000
      4      -3.3686      2.00000
      5      -3.3603      2.00000
      6      -1.7371      2.00000
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     10       5.8324      2.00000
     11       6.4636      2.00000
     12       8.3584      2.00000
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     14      10.5315      2.00000
     15      16.1076      2.00000
     16      17.7891      0.00000
     17      17.8494      0.00000
     18      18.4678      0.00000
     19      18.8392      0.00000
     20      19.5001      0.00000
     21      21.4623      0.00000
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 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0244      2.00000
      2      -5.5260      2.00000
      3      -2.4044      2.00000
      4      -1.5652      2.00000
      5      -1.5119      2.00000
      6      -0.3688      2.00000
      7       0.4485      2.00000
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     10       6.0092      2.00000
     11       7.2775      2.00000
     12       7.2793      2.00000
     13      10.3116      2.00000
     14      11.8918      2.00000
     15      15.0157      2.00000
     16      18.3422      0.00000
     17      18.8008      0.00000
     18      20.3143      0.00000
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     20      21.1606      0.00000
     21      21.5043      0.00000
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 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1632      2.00000
      2      -6.8295      2.00000
      3      -4.8760      2.00000
      4      -3.5290      2.00000
      5       1.5093      2.00000
      6       2.6591      2.00000
      7       3.5394      2.00000
      8       5.6969      2.00000
      9       6.2424      2.00000
     10       6.5588      2.00000
     11       6.9411      2.00000
     12       7.9850      2.00000
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     14      10.0748      2.00000
     15      14.2972      2.00000
     16      16.4332      2.00000
     17      17.8853      0.00000
     18      18.5906      0.00000
     19      19.1759      0.00000
     20      21.2825      0.00000
     21      21.3654      0.00000
     22      23.8956      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8208      2.00000
      2      -7.9428      2.00000
      3      -2.3609      2.00000
      4      -1.7051      2.00000
      5       1.5973      2.00000
      6       2.5339      2.00000
      7       3.7065      2.00000
      8       4.8646      2.00000
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     10       5.4827      2.00000
     11       6.7292      2.00000
     12       7.3262      2.00000
     13       8.0825      2.00000
     14      11.2142      2.00000
     15      14.6090      2.00000
     16      16.3081      2.00000
     17      17.1638      0.21994
     18      17.3140      0.00081
     19      17.3698      0.00003
     20      18.8476      0.00000
     21      19.9898      0.00000
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 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3171      2.00000
      2      -5.7299      2.00000
      3      -4.7959      2.00000
      4      -2.8324      2.00000
      5      -1.1888      2.00000
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     10       6.0636      2.00000
     11       7.5272      2.00000
     12       8.0705      2.00000
     13       9.4374      2.00000
     14       9.8149      2.00000
     15      11.2452      2.00000
     16      14.0296      2.00000
     17      19.0938      0.00000
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     20      20.6548      0.00000
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 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4472      2.00000
      2      -6.1314      2.00000
      3      -2.7762      2.00000
      4      -1.7297      2.00000
      5       0.0280      2.00000
      6       0.8015      2.00000
      7       1.8489      2.00000
      8       3.4031      2.00000
      9       3.8470      2.00000
     10       4.2270      2.00000
     11       4.7278      2.00000
     12       7.9059      2.00000
     13       9.4804      2.00000
     14      10.0140      2.00000
     15      15.5485      2.00000
     16      17.6210      0.00000
     17      18.1349      0.00000
     18      18.5888      0.00000
     19      20.4133      0.00000
     20      20.7431      0.00000
     21      21.8506      0.00000
     22      23.0830      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1929      2.00000
      2      -8.0798      2.00000
      3      -0.4833      2.00000
      4       0.6213      2.00000
      5       1.6578      2.00000
      6       1.7911      2.00000
      7       3.0166      2.00000
      8       4.1005      2.00000
      9       4.1696      2.00000
     10       4.7076      2.00000
     11       4.7118      2.00000
     12       7.4473      2.00000
     13       7.5416      2.00000
     14      10.8097      2.00000
     15      14.7911      2.00000
     16      15.9152      2.00000
     17      18.0131      0.00000
     18      18.2363      0.00000
     19      19.9761      0.00000
     20      20.7086      0.00000
     21      21.7557      0.00000
     22      22.9541      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
  9.238  12.263   0.001   0.000   0.001  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.001   0.001  -0.003  -0.001  -0.002
  0.001   0.001  -3.477   0.000  -0.000   6.802  -0.001   0.000
  0.000   0.001   0.000  -3.470  -0.002  -0.001   6.789   0.004
  0.001   0.001  -0.000  -0.002  -3.477   0.000   0.004   6.802
 -0.003  -0.003   6.802  -0.001   0.000 -15.388   0.002   0.000
 -0.001  -0.001  -0.001   6.789   0.004   0.002 -15.364  -0.007
 -0.001  -0.002   0.000   0.004   6.802   0.000  -0.007 -15.387
 total augmentation occupancy for first ion, spin component:           1
  8.848  -4.228  -0.066  -0.062  -0.068  -0.000  -0.004  -0.005
 -4.228   2.210   0.025   0.031   0.035  -0.003   0.000   0.001
 -0.066   0.025   1.723   0.069   0.034   0.163   0.011   0.004
 -0.062   0.031   0.069   1.490  -0.001   0.011   0.098   0.007
 -0.068   0.035   0.034  -0.001   1.799   0.004   0.007   0.173
 -0.000  -0.003   0.163   0.011   0.004   0.018   0.001   0.000
 -0.004   0.000   0.011   0.098   0.007   0.001   0.012   0.001
 -0.005   0.001   0.004   0.007   0.173   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0881: real time    0.0881
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.2156: real time    0.2156
    STRESS:  cpu time    0.4486: real time    0.4487
    FORCOR:  cpu time    0.0459: real time    0.0459
    FORHAR:  cpu time    0.0126: real time    0.0126
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -474.49680  -472.68982  -595.77241    -7.58220   -10.07264    42.52677
  Hartree    19.70785    26.15624    24.66965    -5.08393    -9.01098     8.39185
  E(xc)    -126.76744  -126.75048  -126.86594    -0.00165    -0.16860     0.22834
  Local     -41.62250   -50.72879    50.74469    12.49693    17.92453   -44.14288
  n-local   -24.68117   -24.60924   -37.63386     0.39032     2.13048     1.12920
  augment    -3.31052    -3.29400    -3.05912    -0.01034    -0.00770    -0.05234
  Kinetic   517.09961   518.33666   626.61248    -3.30203   -16.04835   -13.99204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.46282    15.95435    88.22927    -3.09290   -15.25326    -5.91110
  in kB     704.64165   727.04079  4020.61392  -140.94347  -695.09229  -269.36902
  external pressure =     1817.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.135E+01 0.355E+01 0.132E+00   -.181E+01 -.430E+01 -.489E+00   0.288E+00 0.114E+01 0.399E+00   -.356E-03 0.574E-03 0.359E-03
   -.135E+01 -.355E+01 -.132E+00   0.181E+01 0.430E+01 0.489E+00   -.288E+00 -.114E+01 -.399E+00   0.356E-03 -.574E-03 -.359E-03
   0.135E+01 0.355E+01 0.132E+00   -.181E+01 -.430E+01 -.489E+00   0.288E+00 0.114E+01 0.399E+00   -.356E-03 0.574E-03 0.359E-03
   -.135E+01 -.355E+01 -.132E+00   0.181E+01 0.430E+01 0.489E+00   -.288E+00 -.114E+01 -.399E+00   0.356E-03 -.574E-03 -.359E-03
   0.135E+01 0.355E+01 0.132E+00   -.181E+01 -.430E+01 -.489E+00   0.288E+00 0.114E+01 0.399E+00   -.356E-03 0.574E-03 0.359E-03
   -.135E+01 -.355E+01 -.132E+00   0.181E+01 0.430E+01 0.489E+00   -.288E+00 -.114E+01 -.399E+00   0.356E-03 -.574E-03 -.359E-03
   0.135E+01 0.355E+01 0.132E+00   -.181E+01 -.430E+01 -.489E+00   0.288E+00 0.114E+01 0.399E+00   -.356E-03 0.574E-03 0.359E-03
   -.135E+01 -.355E+01 -.132E+00   0.181E+01 0.430E+01 0.489E+00   -.288E+00 -.114E+01 -.399E+00   0.356E-03 -.574E-03 -.359E-03
 -----------------------------------------------------------------------------------------------
   0.118E-11 -.573E-12 -.581E-13   -.666E-14 -.115E-13 0.727E-14   0.111E-15 -.666E-15 0.167E-15   -.961E-14 0.144E-13 0.135E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80978     -2.03740     -1.49823        -0.171360      0.385037      0.042263
      2.18107     -2.49076     -1.59972         0.171360     -0.385037     -0.042263
      2.09104     -0.64488      0.42249        -0.171360      0.385037      0.042263
      3.46232     -1.09824      0.32099         0.171360     -0.385037     -0.042263
      1.64348      0.24761     -1.10927        -0.171360      0.385037      0.042263
      3.01477     -0.20575     -1.21077         0.171360     -0.385037     -0.042263
      3.27510     -1.64215     -1.35160        -0.171360      0.385037      0.042263
      4.64638     -2.09551     -1.45310         0.171360     -0.385037     -0.042263
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.22696849 eV

  energy  without entropy=      -50.22159157  energy(sigma->0) =      -50.22428003
 
 d Force = 0.6244098E-03[-0.364E-05, 0.125E-02]  d Energy = 0.6252973E-03-0.888E-06
 d Force = 0.6072166E-02[ 0.741E-02, 0.474E-02]  d Ewald  = 0.6078344E-02-0.618E-05


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


    POTLOK:  cpu time    0.0494: real time    0.0494


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




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


    WAVPRE:  cpu time    0.0095: real time    0.0095
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0413: real time    0.0413
     LOOP+:  cpu time    5.4236: real time    5.4242


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0434
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.9717: real time    0.9719
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0876: real time    0.0876
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1116: real time    1.1117

 eigenvalue-minimisations  :  1574
 total energy-change (2. order) :-0.6975385E-03  (-0.1148477E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7921999 magnetization 

 Broyden mixing:
  rms(total) = 0.81186E-03    rms(broyden)= 0.81153E-03
  rms(prec ) = 0.15712E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95095795
  -Hartree energ DENC   =       -70.53753350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54709373
  PAW double counting   =      3717.40396676    -3723.07125199
  entropy T*S    EENTRO =        -0.00535303
  eigenvalues    EBANDS =       123.65029095
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22766571 eV

  energy without entropy =      -50.22231268  energy(sigma->0) =      -50.22498920


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0447
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0795: real time    1.0797
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0874: real time    0.0874
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2203: real time    1.2205

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.2507015E-06  (-0.1609226E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7921965 magnetization 

 Broyden mixing:
  rms(total) = 0.48966E-03    rms(broyden)= 0.48961E-03
  rms(prec ) = 0.94581E-03
  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 =       149.53377724
  Ewald energy   TEWEN  =     -1542.95095795
  -Hartree energ DENC   =       -70.53818641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54713133
  PAW double counting   =      3717.39501384    -3723.06231357
  entropy T*S    EENTRO =        -0.00535637
  eigenvalues    EBANDS =       123.65092386
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22766596 eV

  energy without entropy =      -50.22230959  energy(sigma->0) =      -50.22498778


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0440
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.7524: real time    0.7525
       DOS:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.8041: real time    0.8042

 eigenvalue-minimisations  :  1050
 total energy-change (2. order) : 0.6023920E-06  (-0.1294920E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7921965 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.95095795
  -Hartree energ DENC   =       -70.53872070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54715440
  PAW double counting   =      3717.43576410    -3723.10307109
  entropy T*S    EENTRO =        -0.00536059
  eigenvalues    EBANDS =       123.65144716
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22766536 eV

  energy without entropy =      -50.22230477  energy(sigma->0) =      -50.22498507


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9749       2 -41.9749       3 -41.9749       4 -41.9749       5 -41.9749
       6 -41.9749       7 -41.9749       8 -41.9749
 
 
 
 E-fermi :  17.0775     XC(G=0): -14.8060     alpha+bet :-22.8049

 Fermi energy:        17.0775218322

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0164      2.00000
      2      -5.7117      2.00000
      3      -1.6459      2.00000
      4      -1.6135      2.00000
      5       1.5845      2.00000
      6       2.2036      2.00000
      7       2.7570      2.00000
      8       3.2246      2.00000
      9       4.4764      2.00000
     10       6.7188      2.00000
     11       7.0288      2.00000
     12       7.1085      2.00000
     13       8.6054      2.00000
     14       8.9457      2.00000
     15      12.3682      2.00000
     16      17.5350      0.00000
     17      18.0184      0.00000
     18      18.1372      0.00000
     19      18.9598      0.00000
     20      20.0528      0.00000
     21      20.3461      0.00000
     22      20.8321      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1295      2.00000
      2      -4.3452      2.00000
      3      -3.9097      2.00000
      4      -1.4193      2.00000
      5       0.5711      2.00000
      6       1.3122      2.00000
      7       2.0634      2.00000
      8       2.5479      2.00000
      9       4.3159      2.00000
     10       4.6526      2.00000
     11       5.4827      2.00000
     12       6.2079      2.00000
     13       6.2415      2.00000
     14      11.2093      2.00000
     15      14.6273      2.00000
     16      14.9001      2.00000
     17      18.6722      0.00000
     18      19.9377      0.00000
     19      21.2255      0.00000
     20      22.8843      0.00000
     21      23.3394      0.00000
     22      23.4343      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3630      2.00000
      2      -5.1876      2.00000
      3      -3.8118      2.00000
      4      -2.7102      2.00000
      5      -0.0576      2.00000
      6       0.1062      2.00000
      7       2.3214      2.00000
      8       3.7562      2.00000
      9       4.6244      2.00000
     10       4.7011      2.00000
     11       5.9490      2.00000
     12       8.5571      2.00000
     13       9.0955      2.00000
     14       9.4634      2.00000
     15      13.4509      2.00000
     16      15.3336      2.00000
     17      17.2322      0.02872
     18      18.0050      0.00000
     19      21.0028      0.00000
     20      22.7993      0.00000
     21      23.3299      0.00000
     22      23.3411      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7607      2.00000
      2      -5.2105      2.00000
      3      -3.6715      2.00000
      4      -1.5331      2.00000
      5       0.3221      2.00000
      6       2.1052      2.00000
      7       4.0456      2.00000
      8       4.4629      2.00000
      9       4.7024      2.00000
     10       4.7422      2.00000
     11       7.7528      2.00000
     12       8.5064      2.00000
     13       9.9929      2.00000
     14      10.3874      2.00000
     15      13.0288      2.00000
     16      15.7975      2.00000
     17      16.3761      2.00000
     18      17.8361      0.00000
     19      18.6066      0.00000
     20      19.2975      0.00000
     21      19.4465      0.00000
     22      21.5942      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8519      2.00000
      2      -6.0160      2.00000
      3      -4.8743      2.00000
      4      -0.8064      2.00000
      5      -0.4392      2.00000
      6       1.7073      2.00000
      7       2.4478      2.00000
      8       5.4449      2.00000
      9       5.8654      2.00000
     10       6.8285      2.00000
     11       6.9752      2.00000
     12       7.5063      2.00000
     13       8.3139      2.00000
     14      10.9335      2.00000
     15      14.6537      2.00000
     16      17.6672      0.00000
     17      17.7830      0.00000
     18      18.2221      0.00000
     19      19.2186      0.00000
     20      20.6891      0.00000
     21      21.3515      0.00000
     22      22.6852      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5508      2.00000
      2      -4.8618      2.00000
      3      -2.8232      2.00000
      4      -2.4410      2.00000
      5      -1.0851      2.00000
      6       1.6186      2.00000
      7       1.9735      2.00000
      8       2.6919      2.00000
      9       4.0609      2.00000
     10       4.0683      2.00000
     11       5.4675      2.00000
     12       5.6810      2.00000
     13       8.5762      2.00000
     14       8.7955      2.00000
     15      17.0325      1.47602
     16      20.0688      0.00000
     17      20.3090      0.00000
     18      21.1391      0.00000
     19      21.4021      0.00000
     20      21.9828      0.00000
     21      22.5432      0.00000
     22      22.9876      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8755      2.00000
      2      -6.0680      2.00000
      3      -5.2582      2.00000
      4      -0.7144      2.00000
      5      -0.6314      2.00000
      6      -0.4179      2.00000
      7       1.9624      2.00000
      8       2.6114      2.00000
      9       3.2253      2.00000
     10       4.6409      2.00000
     11       7.1838      2.00000
     12       7.5500      2.00000
     13       8.0334      2.00000
     14      11.9293      2.00000
     15      15.8496      2.00000
     16      16.5349      2.00000
     17      19.5517      0.00000
     18      19.9886      0.00000
     19      20.6578      0.00000
     20      21.9409      0.00000
     21      23.4731      0.00000
     22      24.4151      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0262      2.00000
      2      -7.4825      2.00000
      3      -3.7711      2.00000
      4      -1.7395      2.00000
      5      -0.3898      2.00000
      6       0.2758      2.00000
      7       2.2448      2.00000
      8       4.1289      2.00000
      9       5.9193      2.00000
     10       8.1749      2.00000
     11       8.6349      2.00000
     12      10.2938      2.00000
     13      10.5615      2.00000
     14      12.1509      2.00000
     15      13.3154      2.00000
     16      14.8362      2.00000
     17      16.7082      2.00000
     18      16.7088      2.00000
     19      17.3714      0.00003
     20      20.0240      0.00000
     21      22.5665      0.00000
     22      22.8546      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0909      2.00000
      2      -7.2972      2.00000
      3      -3.4098      2.00000
      4      -2.8168      2.00000
      5      -0.1187      2.00000
      6      -0.0758      2.00000
      7       2.9813      2.00000
      8       5.2608      2.00000
      9       5.8772      2.00000
     10       7.1809      2.00000
     11       8.6826      2.00000
     12      10.4076      2.00000
     13      10.5496      2.00000
     14      11.0518      2.00000
     15      13.9922      2.00000
     16      14.4342      2.00000
     17      16.8969      1.98938
     18      17.4957      0.00000
     19      18.1248      0.00000
     20      19.3676      0.00000
     21      21.8341      0.00000
     22      22.9183      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6093      2.00000
      2      -6.0713      2.00000
      3      -5.5715      2.00000
      4      -1.6828      2.00000
      5      -0.8143      2.00000
      6       0.7026      2.00000
      7       2.6981      2.00000
      8       3.1277      2.00000
      9       3.3286      2.00000
     10       3.4381      2.00000
     11       7.0737      2.00000
     12       7.5910      2.00000
     13       8.7061      2.00000
     14      10.7389      2.00000
     15      15.6910      2.00000
     16      18.0710      0.00000
     17      19.5718      0.00000
     18      20.2369      0.00000
     19      20.5546      0.00000
     20      21.1787      0.00000
     21      21.6743      0.00000
     22      22.5370      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7398      2.00000
      2      -4.1754      2.00000
      3      -2.4457      2.00000
      4      -2.3935      2.00000
      5      -1.0082      2.00000
      6       0.5102      2.00000
      7       0.6173      2.00000
      8       2.5672      2.00000
      9       3.4118      2.00000
     10       5.6493      2.00000
     11       5.6766      2.00000
     12       5.7965      2.00000
     13       8.9709      2.00000
     14       9.4312      2.00000
     15      18.4873      0.00000
     16      18.8304      0.00000
     17      20.3382      0.00000
     18      20.5546      0.00000
     19      21.0491      0.00000
     20      21.9161      0.00000
     21      22.4223      0.00000
     22      23.4722      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9759      2.00000
      2      -5.8969      2.00000
      3      -4.0744      2.00000
      4      -1.5716      2.00000
      5      -1.0283      2.00000
      6       1.7123      2.00000
      7       2.9215      2.00000
      8       4.6312      2.00000
      9       5.4467      2.00000
     10       6.6608      2.00000
     11       7.2086      2.00000
     12       8.0621      2.00000
     13       8.9643      2.00000
     14      11.9545      2.00000
     15      15.5565      2.00000
     16      16.1333      2.00000
     17      18.1043      0.00000
     18      18.2371      0.00000
     19      19.7094      0.00000
     20      20.2725      0.00000
     21      21.2527      0.00000
     22      21.9962      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7637      2.00000
      2      -5.2155      2.00000
      3      -3.4308      2.00000
      4      -1.5176      2.00000
      5      -0.2284      2.00000
      6       1.5694      2.00000
      7       3.8597      2.00000
      8       4.5826      2.00000
      9       4.9947      2.00000
     10       6.0396      2.00000
     11       7.8304      2.00000
     12       8.3260      2.00000
     13      10.0854      2.00000
     14      10.1105      2.00000
     15      13.0329      2.00000
     16      15.6815      2.00000
     17      16.5275      2.00000
     18      18.2450      0.00000
     19      18.4149      0.00000
     20      18.7387      0.00000
     21      18.8790      0.00000
     22      21.5788      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3057      2.00000
      2      -5.3910      2.00000
      3      -3.4259      2.00000
      4      -3.1624      2.00000
      5       0.5825      2.00000
      6       0.6767      2.00000
      7       1.0969      2.00000
      8       3.4781      2.00000
      9       3.5767      2.00000
     10       5.9979      2.00000
     11       7.2390      2.00000
     12       8.6401      2.00000
     13       8.7278      2.00000
     14       8.8704      2.00000
     15      13.5443      2.00000
     16      15.6000      2.00000
     17      16.7672      1.99999
     18      18.2192      0.00000
     19      21.0517      0.00000
     20      21.3987      0.00000
     21      22.5569      0.00000
     22      22.7138      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2510      2.00000
      2      -3.7788      2.00000
      3      -3.4590      2.00000
      4      -1.8488      2.00000
      5      -0.1182      2.00000
      6       0.9489      2.00000
      7       1.9314      2.00000
      8       2.5987      2.00000
      9       2.8825      2.00000
     10       5.5557      2.00000
     11       6.3161      2.00000
     12       6.4072      2.00000
     13       7.8328      2.00000
     14       9.2923      2.00000
     15      14.8405      2.00000
     16      15.6817      2.00000
     17      19.5706      0.00000
     18      20.8617      0.00000
     19      21.1218      0.00000
     20      21.4942      0.00000
     21      22.6452      0.00000
     22      23.6067      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0770      2.00000
      2      -5.3005      2.00000
      3      -2.1376      2.00000
      4      -1.4627      2.00000
      5       1.2969      2.00000
      6       2.4484      2.00000
      7       2.7769      2.00000
      8       2.9633      2.00000
      9       4.7663      2.00000
     10       6.0297      2.00000
     11       6.1699      2.00000
     12       6.6714      2.00000
     13       9.7089      2.00000
     14      10.6693      2.00000
     15      13.3991      2.00000
     16      16.2279      2.00000
     17      16.3074      2.00000
     18      17.6930      0.00000
     19      20.0652      0.00000
     20      20.0978      0.00000
     21      20.7385      0.00000
     22      21.7658      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0107      2.00000
      2      -8.3835      2.00000
      3      -0.9055      2.00000
      4       1.1851      2.00000
      5       1.9314      2.00000
      6       2.2627      2.00000
      7       2.4374      2.00000
      8       3.9631      2.00000
      9       4.0021      2.00000
     10       5.3914      2.00000
     11       5.7025      2.00000
     12       6.3061      2.00000
     13       8.2817      2.00000
     14       8.9618      2.00000
     15      13.2312      2.00000
     16      18.1598      0.00000
     17      18.7930      0.00000
     18      18.8944      0.00000
     19      20.2591      0.00000
     20      20.6656      0.00000
     21      20.8570      0.00000
     22      21.2475      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0786      2.00000
      2      -6.7621      2.00000
      3      -3.1871      2.00000
      4      -0.9860      2.00000
      5      -0.6308      2.00000
      6       2.1955      2.00000
      7       2.5428      2.00000
      8       2.9588      2.00000
      9       3.2899      2.00000
     10       4.7970      2.00000
     11       4.8785      2.00000
     12       6.3528      2.00000
     13       7.9973      2.00000
     14      13.0958      2.00000
     15      14.7942      2.00000
     16      15.7751      2.00000
     17      17.0011      1.72000
     18      17.9680      0.00000
     19      21.1888      0.00000
     20      22.0905      0.00000
     21      23.5316      0.00000
     22      23.8217      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4942      2.00000
      2      -5.4178      2.00000
      3      -4.1469      2.00000
      4      -3.9345      2.00000
      5      -1.6478      2.00000
      6       0.1569      2.00000
      7       3.1540      2.00000
      8       4.0932      2.00000
      9       5.6683      2.00000
     10       6.4640      2.00000
     11       7.0065      2.00000
     12       8.3873      2.00000
     13       9.3926      2.00000
     14      11.0784      2.00000
     15      11.2274      2.00000
     16      12.7058      2.00000
     17      18.1314      0.00000
     18      19.0510      0.00000
     19      20.7221      0.00000
     20      21.5917      0.00000
     21      22.7969      0.00000
     22      22.8828      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8138      2.00000
      2      -7.9477      2.00000
      3      -3.0616      2.00000
      4      -0.6536      2.00000
      5       2.1942      2.00000
      6       2.5736      2.00000
      7       2.8543      2.00000
      8       4.7559      2.00000
      9       5.3724      2.00000
     10       5.7275      2.00000
     11       5.9087      2.00000
     12       7.6199      2.00000
     13       7.7071      2.00000
     14      11.6046      2.00000
     15      14.5081      2.00000
     16      16.3938      2.00000
     17      16.4416      2.00000
     18      17.1314      0.44649
     19      17.5612      0.00000
     20      18.5059      0.00000
     21      22.5046      0.00000
     22      23.3280      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7934      2.00000
      2      -7.4371      2.00000
      3      -5.2209      2.00000
      4      -3.0011      2.00000
      5       1.0851      2.00000
      6       3.9396      2.00000
      7       4.4782      2.00000
      8       5.4565      2.00000
      9       6.3498      2.00000
     10       6.5237      2.00000
     11       6.9364      2.00000
     12       6.9932      2.00000
     13       7.4950      2.00000
     14       9.2904      2.00000
     15      13.8768      2.00000
     16      17.4512      0.00000
     17      17.4610      0.00000
     18      18.4544      0.00000
     19      18.5785      0.00000
     20      21.8220      0.00000
     21      22.3342      0.00000
     22      23.2507      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4509      2.00000
      2      -6.5091      2.00000
      3      -2.9387      2.00000
      4      -1.6309      2.00000
      5      -0.5193      2.00000
      6      -0.4028      2.00000
      7       0.5531      2.00000
      8       1.7611      2.00000
      9       5.2125      2.00000
     10       5.2704      2.00000
     11       6.4413      2.00000
     12       6.8762      2.00000
     13      10.1306      2.00000
     14      10.8290      2.00000
     15      15.0348      2.00000
     16      17.1865      0.12317
     17      19.2517      0.00000
     18      20.4193      0.00000
     19      20.6606      0.00000
     20      22.2288      0.00000
     21      22.3964      0.00000
     22      22.8254      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3280      2.00000
      2      -5.1563      2.00000
      3      -4.4434      2.00000
      4      -3.3394      2.00000
      5      -2.7963      2.00000
      6      -2.5806      2.00000
      7       4.0262      2.00000
      8       4.5696      2.00000
      9       5.2955      2.00000
     10       6.0047      2.00000
     11       7.0359      2.00000
     12       7.0820      2.00000
     13       8.8831      2.00000
     14      12.3184      2.00000
     15      15.1775      2.00000
     16      16.8531      1.99850
     17      17.4760      0.00000
     18      18.2093      0.00000
     19      19.3903      0.00000
     20      21.3022      0.00000
     21      21.8452      0.00000
     22      21.9112      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0289      2.00000
      2      -6.7544      2.00000
      3      -6.4211      2.00000
      4      -4.2675      2.00000
      5       1.3407      2.00000
      6       2.1735      2.00000
      7       4.1617      2.00000
      8       4.8041      2.00000
      9       6.7595      2.00000
     10       7.2722      2.00000
     11       8.2026      2.00000
     12       8.2236      2.00000
     13      11.4138      2.00000
     14      12.2656      2.00000
     15      12.4939      2.00000
     16      13.7482      2.00000
     17      16.5787      2.00000
     18      16.8432      1.99908
     19      18.1340      0.00000
     20      18.9939      0.00000
     21      22.5248      0.00000
     22      22.6298      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2176      2.00000
      2      -6.2059      2.00000
      3      -6.1252      2.00000
      4      -5.1505      2.00000
      5       0.7421      2.00000
      6       3.3354      2.00000
      7       3.8265      2.00000
      8       6.0966      2.00000
      9       6.5835      2.00000
     10       7.0672      2.00000
     11       7.2941      2.00000
     12       8.6881      2.00000
     13      11.0057      2.00000
     14      11.2803      2.00000
     15      12.8255      2.00000
     16      14.2462      2.00000
     17      16.8085      1.99986
     18      17.4688      0.00000
     19      17.9242      0.00000
     20      18.5349      0.00000
     21      21.5417      0.00000
     22      22.5997      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5405      2.00000
      2      -5.5062      2.00000
      3      -5.1569      2.00000
      4      -3.3691      2.00000
      5      -3.3594      2.00000
      6      -1.7362      2.00000
      7       3.8350      2.00000
      8       5.1733      2.00000
      9       5.6221      2.00000
     10       5.8332      2.00000
     11       6.4630      2.00000
     12       8.3582      2.00000
     13       8.4290      2.00000
     14      10.5308      2.00000
     15      16.1071      2.00000
     16      17.7891      0.00000
     17      17.8489      0.00000
     18      18.4747      0.00000
     19      18.8391      0.00000
     20      19.4946      0.00000
     21      21.4614      0.00000
     22      22.0618      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0246      2.00000
      2      -5.5264      2.00000
      3      -2.4037      2.00000
      4      -1.5647      2.00000
      5      -1.5124      2.00000
      6      -0.3691      2.00000
      7       0.4487      2.00000
      8       1.3553      2.00000
      9       3.5633      2.00000
     10       6.0107      2.00000
     11       7.2769      2.00000
     12       7.2786      2.00000
     13      10.3117      2.00000
     14      11.8914      2.00000
     15      15.0152      2.00000
     16      18.3467      0.00000
     17      18.8007      0.00000
     18      20.3112      0.00000
     19      20.3804      0.00000
     20      21.1601      0.00000
     21      21.5035      0.00000
     22      21.7573      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1633      2.00000
      2      -6.8298      2.00000
      3      -4.8763      2.00000
      4      -3.5289      2.00000
      5       1.5089      2.00000
      6       2.6593      2.00000
      7       3.5400      2.00000
      8       5.6941      2.00000
      9       6.2412      2.00000
     10       6.5592      2.00000
     11       6.9406      2.00000
     12       7.9846      2.00000
     13       8.0481      2.00000
     14      10.0744      2.00000
     15      14.2975      2.00000
     16      16.4346      2.00000
     17      17.8847      0.00000
     18      18.5904      0.00000
     19      19.1773      0.00000
     20      21.2816      0.00000
     21      21.3660      0.00000
     22      23.8968      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8209      2.00000
      2      -7.9431      2.00000
      3      -2.3611      2.00000
      4      -1.7053      2.00000
      5       1.5973      2.00000
      6       2.5324      2.00000
      7       3.7078      2.00000
      8       4.8644      2.00000
      9       5.3530      2.00000
     10       5.4820      2.00000
     11       6.7263      2.00000
     12       7.3293      2.00000
     13       8.0803      2.00000
     14      11.2157      2.00000
     15      14.6077      2.00000
     16      16.3078      2.00000
     17      17.1646      0.21796
     18      17.3156      0.00076
     19      17.3707      0.00003
     20      18.8496      0.00000
     21      19.9912      0.00000
     22      21.5143      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3173      2.00000
      2      -5.7304      2.00000
      3      -4.7965      2.00000
      4      -2.8333      2.00000
      5      -1.1873      2.00000
      6      -0.9271      2.00000
      7       2.6191      2.00000
      8       5.6321      2.00000
      9       5.7119      2.00000
     10       6.0626      2.00000
     11       7.5261      2.00000
     12       8.0695      2.00000
     13       9.4368      2.00000
     14       9.8147      2.00000
     15      11.2445      2.00000
     16      14.0304      2.00000
     17      19.0928      0.00000
     18      19.2741      0.00000
     19      19.4337      0.00000
     20      20.6556      0.00000
     21      20.7123      0.00000
     22      21.8904      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4474      2.00000
      2      -6.1315      2.00000
      3      -2.7765      2.00000
      4      -1.7306      2.00000
      5       0.0284      2.00000
      6       0.8022      2.00000
      7       1.8500      2.00000
      8       3.4026      2.00000
      9       3.8465      2.00000
     10       4.2281      2.00000
     11       4.7284      2.00000
     12       7.9051      2.00000
     13       9.4771      2.00000
     14      10.0142      2.00000
     15      15.5485      2.00000
     16      17.6210      0.00000
     17      18.1339      0.00000
     18      18.5884      0.00000
     19      20.4136      0.00000
     20      20.7502      0.00000
     21      21.8504      0.00000
     22      23.0788      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1930      2.00000
      2      -8.0800      2.00000
      3      -0.4836      2.00000
      4       0.6215      2.00000
      5       1.6576      2.00000
      6       1.7897      2.00000
      7       3.0154      2.00000
      8       4.1007      2.00000
      9       4.1714      2.00000
     10       4.7074      2.00000
     11       4.7125      2.00000
     12       7.4471      2.00000
     13       7.5413      2.00000
     14      10.8114      2.00000
     15      14.7890      2.00000
     16      15.9150      2.00000
     17      18.0146      0.00000
     18      18.2386      0.00000
     19      19.9784      0.00000
     20      20.7110      0.00000
     21      21.7574      0.00000
     22      22.9498      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
  9.238  12.263   0.001   0.000   0.001  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.001   0.001  -0.004  -0.001  -0.002
  0.001   0.001  -3.477   0.000  -0.000   6.802  -0.001   0.000
  0.000   0.001   0.000  -3.470  -0.002  -0.001   6.789   0.004
  0.001   0.001  -0.000  -0.002  -3.477   0.000   0.004   6.802
 -0.003  -0.004   6.802  -0.001   0.000 -15.388   0.002   0.000
 -0.001  -0.001  -0.001   6.789   0.004   0.002 -15.364  -0.007
 -0.001  -0.002   0.000   0.004   6.802   0.000  -0.007 -15.387
 total augmentation occupancy for first ion, spin component:           1
  8.848  -4.228  -0.065  -0.061  -0.068  -0.000  -0.004  -0.005
 -4.228   2.210   0.024   0.030   0.035  -0.003   0.000   0.001
 -0.065   0.024   1.723   0.070   0.034   0.164   0.011   0.004
 -0.061   0.030   0.070   1.490  -0.001   0.011   0.098   0.007
 -0.068   0.035   0.034  -0.001   1.798   0.004   0.007   0.173
 -0.000  -0.003   0.164   0.011   0.004   0.018   0.001   0.000
 -0.004   0.000   0.011   0.098   0.007   0.001   0.012   0.001
 -0.005   0.001   0.004   0.007   0.173   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0875: real time    0.0875
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.2155: real time    0.2155
    STRESS:  cpu time    0.4485: real time    0.4486
    FORCOR:  cpu time    0.0449: real time    0.0449
    FORHAR:  cpu time    0.0119: real time    0.0119
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -474.79030  -472.39923  -595.76375    -7.63912   -10.04846    42.50915
  Hartree    19.67072    26.19142    24.67619    -5.09417    -9.00472     8.39115
  E(xc)    -126.76832  -126.75013  -126.86615    -0.00176    -0.16855     0.22827
  Local     -41.34591   -51.00494    50.73343    12.55270    17.89567   -44.12815
  n-local   -24.68436   -24.60747   -37.63625     0.38926     2.13017     1.12817
  augment    -3.31016    -3.29448    -3.05919    -0.01025    -0.00770    -0.05230
  Kinetic   517.12527   518.30047   626.62817    -3.29896   -16.04636   -13.98045
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.43072    15.96942    88.24622    -3.10229   -15.24995    -5.90417
  in kB     703.17891   727.72766  4021.38659  -141.37174  -694.94138  -269.05334
  external pressure =     1817.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.133E+01 0.359E+01 0.149E+00   -.179E+01 -.435E+01 -.510E+00   0.290E+00 0.113E+01 0.401E+00   -.113E-03 0.381E-03 0.179E-03
   -.133E+01 -.359E+01 -.149E+00   0.179E+01 0.435E+01 0.510E+00   -.290E+00 -.113E+01 -.401E+00   0.113E-03 -.381E-03 -.179E-03
   0.133E+01 0.359E+01 0.149E+00   -.179E+01 -.435E+01 -.510E+00   0.290E+00 0.113E+01 0.401E+00   -.113E-03 0.381E-03 0.179E-03
   -.133E+01 -.359E+01 -.149E+00   0.179E+01 0.435E+01 0.510E+00   -.290E+00 -.113E+01 -.401E+00   0.113E-03 -.381E-03 -.179E-03
   0.133E+01 0.359E+01 0.149E+00   -.179E+01 -.435E+01 -.510E+00   0.290E+00 0.113E+01 0.401E+00   -.113E-03 0.381E-03 0.179E-03
   -.133E+01 -.359E+01 -.149E+00   0.179E+01 0.435E+01 0.510E+00   -.290E+00 -.113E+01 -.401E+00   0.113E-03 -.381E-03 -.179E-03
   0.133E+01 0.359E+01 0.149E+00   -.179E+01 -.435E+01 -.510E+00   0.290E+00 0.113E+01 0.401E+00   -.113E-03 0.381E-03 0.179E-03
   -.133E+01 -.359E+01 -.149E+00   0.179E+01 0.435E+01 0.510E+00   -.290E+00 -.113E+01 -.401E+00   0.113E-03 -.381E-03 -.179E-03
 -----------------------------------------------------------------------------------------------
   0.388E-12 0.221E-12 0.346E-12   -.113E-13 -.124E-13 0.522E-14   0.000E+00 0.000E+00 0.167E-15   0.179E-13 -.962E-14 -.777E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80971     -2.03719     -1.49833        -0.167064      0.368495      0.040181
      2.18114     -2.49097     -1.59962         0.167064     -0.368495     -0.040181
      2.09096     -0.64467      0.42238        -0.167064      0.368495      0.040181
      3.46240     -1.09845      0.32110         0.167064     -0.368495     -0.040181
      1.64341      0.24782     -1.10938        -0.167064      0.368495      0.040181
      3.01484     -0.20596     -1.21066         0.167064     -0.368495     -0.040181
      3.27502     -1.64194     -1.35171        -0.167064      0.368495      0.040181
      4.64646     -2.09572     -1.45299         0.167064     -0.368495     -0.040181
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.22766536 eV

  energy  without entropy=      -50.22230477  energy(sigma->0) =      -50.22498507
 
 d Force = 0.6967292E-03[ 0.682E-03, 0.711E-03]  d Energy = 0.6968649E-03-0.136E-06
 d Force =-0.5745789E-02[-0.578E-02,-0.571E-02]  d Ewald  =-0.5745778E-02-0.111E-07


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


    POTLOK:  cpu time    0.0469: real time    0.0469


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000697  1 .order   -0.000697   -0.000711   -0.000682
  (g-gl).g = 0.567E-02      g.g   = 0.692E-01  gl.gl    = 0.604E-01
 g(Force)  = 0.692E-01   g(Stress)= 0.000E+00 ortho     = 0.151E-03
 gamma     =   0.09384
 trial     =   0.01027
 opt step  =   0.04107  (harmonic =   0.25615) maximal distance =0.00083697
 next E    =   -50.235838   (d E  =  -0.00887)


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


    WAVPRE:  cpu time    0.0090: real time    0.0090
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0396: real time    0.0396
     LOOP+:  cpu time    4.0540: real time    4.0546


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0418
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.9720: real time    0.9721
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0874: real time    0.0875
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1097: real time    1.1098

 eigenvalue-minimisations  :  1574
 total energy-change (2. order) :-0.1921678E-02  (-0.1029062E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7922498 magnetization 

 Broyden mixing:
  rms(total) = 0.24531E-02    rms(broyden)= 0.24521E-02
  rms(prec ) = 0.46892E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.93325968
  -Hartree energ DENC   =       -70.54989792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54765590
  PAW double counting   =      3717.43843750    -3723.10574055
  entropy T*S    EENTRO =        -0.00529072
  eigenvalues    EBANDS =       123.64242851
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22958764 eV

  energy without entropy =      -50.22429692  energy(sigma->0) =      -50.22694228


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0442
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0737: real time    1.0740
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0872: real time    0.0872
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2139: real time    1.2142

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.2346759E-05  (-0.1398818E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7922411 magnetization 

 Broyden mixing:
  rms(total) = 0.14803E-02    rms(broyden)= 0.14801E-02
  rms(prec ) = 0.28297E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9964
  1.9964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.93325968
  -Hartree energ DENC   =       -70.55172352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54775952
  PAW double counting   =      3717.42881959    -3723.09616250
  entropy T*S    EENTRO =        -0.00530056
  eigenvalues    EBANDS =       123.64419785
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22958999 eV

  energy without entropy =      -50.22428943  energy(sigma->0) =      -50.22693971


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0442
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0443: real time    1.0446
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0874: real time    0.0875
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1846: real time    1.1850

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.5055948E-05  (-0.1210043E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7922345 magnetization 

 Broyden mixing:
  rms(total) = 0.17062E-03    rms(broyden)= 0.17048E-03
  rms(prec ) = 0.35902E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5856
  1.0688  2.1025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.93325968
  -Hartree energ DENC   =       -70.55326816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54782626
  PAW double counting   =      3717.56326006    -3723.23062550
  entropy T*S    EENTRO =        -0.00531311
  eigenvalues    EBANDS =       123.64571588
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22958493 eV

  energy without entropy =      -50.22427183  energy(sigma->0) =      -50.22692838


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0444
    SETDIJ:  cpu time    0.0056: real time    0.0056
     EDDAV:  cpu time    0.7633: real time    0.7634
       DOS:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.8154: real time    0.8155

 eigenvalue-minimisations  :  1084
 total energy-change (2. order) :-0.4803451E-07  (-0.1363519E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7922345 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.93325968
  -Hartree energ DENC   =       -70.55280301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54779597
  PAW double counting   =      3717.56772989    -3723.23508309
  entropy T*S    EENTRO =        -0.00531161
  eigenvalues    EBANDS =       123.64526724
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.22958498 eV

  energy without entropy =      -50.22427337  energy(sigma->0) =      -50.22692917


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9749       2 -41.9749       3 -41.9749       4 -41.9749       5 -41.9749
       6 -41.9749       7 -41.9749       8 -41.9749
 
 
 
 E-fermi :  17.0790     XC(G=0): -14.8059     alpha+bet :-22.8049

 Fermi energy:        17.0790422287

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0167      2.00000
      2      -5.7122      2.00000
      3      -1.6497      2.00000
      4      -1.6137      2.00000
      5       1.5842      2.00000
      6       2.1993      2.00000
      7       2.7620      2.00000
      8       3.2242      2.00000
      9       4.4807      2.00000
     10       6.7168      2.00000
     11       7.0273      2.00000
     12       7.1179      2.00000
     13       8.5958      2.00000
     14       8.9467      2.00000
     15      12.3705      2.00000
     16      17.5373      0.00000
     17      18.0220      0.00000
     18      18.1333      0.00000
     19      18.9510      0.00000
     20      20.0603      0.00000
     21      20.3502      0.00000
     22      20.8433      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1299      2.00000
      2      -4.3471      2.00000
      3      -3.9110      2.00000
      4      -1.4185      2.00000
      5       0.5684      2.00000
      6       1.3132      2.00000
      7       2.0678      2.00000
      8       2.5468      2.00000
      9       4.3245      2.00000
     10       4.6582      2.00000
     11       5.4803      2.00000
     12       6.2042      2.00000
     13       6.2323      2.00000
     14      11.2029      2.00000
     15      14.6320      2.00000
     16      14.8998      2.00000
     17      18.6719      0.00000
     18      19.9258      0.00000
     19      21.2264      0.00000
     20      22.8874      0.00000
     21      23.3519      0.00000
     22      23.4416      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3637      2.00000
      2      -5.1885      2.00000
      3      -3.8128      2.00000
      4      -2.7099      2.00000
      5      -0.0559      2.00000
      6       0.1011      2.00000
      7       2.3276      2.00000
      8       3.7613      2.00000
      9       4.6229      2.00000
     10       4.6953      2.00000
     11       5.9542      2.00000
     12       8.5568      2.00000
     13       9.0951      2.00000
     14       9.4565      2.00000
     15      13.4482      2.00000
     16      15.3347      2.00000
     17      17.2319      0.03068
     18      18.0007      0.00000
     19      21.0096      0.00000
     20      22.7909      0.00000
     21      23.3389      0.00000
     22      23.3516      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7612      2.00000
      2      -5.2106      2.00000
      3      -3.6716      2.00000
      4      -1.5375      2.00000
      5       0.3178      2.00000
      6       2.1108      2.00000
      7       4.0464      2.00000
      8       4.4625      2.00000
      9       4.6999      2.00000
     10       4.7479      2.00000
     11       7.7580      2.00000
     12       8.5007      2.00000
     13       9.9951      2.00000
     14      10.3820      2.00000
     15      13.0330      2.00000
     16      15.7991      2.00000
     17      16.3797      2.00000
     18      17.8322      0.00000
     19      18.6062      0.00000
     20      19.2975      0.00000
     21      19.4498      0.00000
     22      21.5868      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8522      2.00000
      2      -6.0163      2.00000
      3      -4.8747      2.00000
      4      -0.8105      2.00000
      5      -0.4399      2.00000
      6       1.7116      2.00000
      7       2.4439      2.00000
      8       5.4408      2.00000
      9       5.8741      2.00000
     10       6.8369      2.00000
     11       6.9784      2.00000
     12       7.4969      2.00000
     13       8.3061      2.00000
     14      10.9394      2.00000
     15      14.6560      2.00000
     16      17.6611      0.00000
     17      17.7802      0.00000
     18      18.2247      0.00000
     19      19.2145      0.00000
     20      20.6942      0.00000
     21      21.3641      0.00000
     22      22.6873      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5511      2.00000
      2      -4.8642      2.00000
      3      -2.8201      2.00000
      4      -2.4415      2.00000
      5      -1.0866      2.00000
      6       1.6174      2.00000
      7       1.9797      2.00000
      8       2.6905      2.00000
      9       4.0610      2.00000
     10       4.0614      2.00000
     11       5.4651      2.00000
     12       5.6806      2.00000
     13       8.5780      2.00000
     14       8.7987      2.00000
     15      17.0340      1.47575
     16      20.0644      0.00000
     17      20.3087      0.00000
     18      21.1515      0.00000
     19      21.3991      0.00000
     20      21.9772      0.00000
     21      22.5306      0.00000
     22      23.0047      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8759      2.00000
      2      -6.0687      2.00000
      3      -5.2593      2.00000
      4      -0.7135      2.00000
      5      -0.6270      2.00000
      6      -0.4162      2.00000
      7       1.9583      2.00000
      8       2.6038      2.00000
      9       3.2253      2.00000
     10       4.6390      2.00000
     11       7.1785      2.00000
     12       7.5582      2.00000
     13       8.0407      2.00000
     14      11.9263      2.00000
     15      15.8479      2.00000
     16      16.5355      2.00000
     17      19.5489      0.00000
     18      19.9959      0.00000
     19      20.6542      0.00000
     20      21.9457      0.00000
     21      23.4671      0.00000
     22      24.4247      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0267      2.00000
      2      -7.4827      2.00000
      3      -3.7708      2.00000
      4      -1.7416      2.00000
      5      -0.3893      2.00000
      6       0.2702      2.00000
      7       2.2459      2.00000
      8       4.1301      2.00000
      9       5.9249      2.00000
     10       8.1729      2.00000
     11       8.6413      2.00000
     12      10.2869      2.00000
     13      10.5624      2.00000
     14      12.1507      2.00000
     15      13.3125      2.00000
     16      14.8335      2.00000
     17      16.7096      2.00000
     18      16.7127      2.00000
     19      17.3769      0.00003
     20      20.0219      0.00000
     21      22.5566      0.00000
     22      22.8670      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0913      2.00000
      2      -7.2974      2.00000
      3      -3.4104      2.00000
      4      -2.8175      2.00000
      5      -0.1224      2.00000
      6      -0.0765      2.00000
      7       2.9816      2.00000
      8       5.2679      2.00000
      9       5.8824      2.00000
     10       7.1723      2.00000
     11       8.6866      2.00000
     12      10.4074      2.00000
     13      10.5452      2.00000
     14      11.0505      2.00000
     15      13.9912      2.00000
     16      14.4345      2.00000
     17      16.9008      1.98831
     18      17.4999      0.00000
     19      18.1223      0.00000
     20      19.3662      0.00000
     21      21.8390      0.00000
     22      22.9226      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6097      2.00000
      2      -6.0718      2.00000
      3      -5.5728      2.00000
      4      -1.6800      2.00000
      5      -0.8159      2.00000
      6       0.7072      2.00000
      7       2.6952      2.00000
      8       3.1222      2.00000
      9       3.3275      2.00000
     10       3.4358      2.00000
     11       7.0803      2.00000
     12       7.5933      2.00000
     13       8.7050      2.00000
     14      10.7360      2.00000
     15      15.6897      2.00000
     16      18.0743      0.00000
     17      19.5747      0.00000
     18      20.2356      0.00000
     19      20.5550      0.00000
     20      21.1760      0.00000
     21      21.6725      0.00000
     22      22.5369      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7402      2.00000
      2      -4.1780      2.00000
      3      -2.4415      2.00000
      4      -2.3944      2.00000
      5      -1.0093      2.00000
      6       0.5081      2.00000
      7       0.6195      2.00000
      8       2.5689      2.00000
      9       3.4082      2.00000
     10       5.6420      2.00000
     11       5.6798      2.00000
     12       5.7938      2.00000
     13       8.9723      2.00000
     14       9.4388      2.00000
     15      18.4869      0.00000
     16      18.8273      0.00000
     17      20.3432      0.00000
     18      20.5542      0.00000
     19      21.0411      0.00000
     20      21.9135      0.00000
     21      22.4296      0.00000
     22      23.4662      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9762      2.00000
      2      -5.8974      2.00000
      3      -4.0747      2.00000
      4      -1.5753      2.00000
      5      -1.0273      2.00000
      6       1.7163      2.00000
      7       2.9139      2.00000
      8       4.6336      2.00000
      9       5.4436      2.00000
     10       6.6637      2.00000
     11       7.2189      2.00000
     12       8.0568      2.00000
     13       8.9616      2.00000
     14      11.9591      2.00000
     15      15.5512      2.00000
     16      16.1377      2.00000
     17      18.1059      0.00000
     18      18.2340      0.00000
     19      19.7125      0.00000
     20      20.2701      0.00000
     21      21.2403      0.00000
     22      22.0060      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7641      2.00000
      2      -5.2162      2.00000
      3      -3.4311      2.00000
      4      -1.5211      2.00000
      5      -0.2313      2.00000
      6       1.5728      2.00000
      7       3.8614      2.00000
      8       4.5881      2.00000
      9       4.9923      2.00000
     10       6.0393      2.00000
     11       7.8268      2.00000
     12       8.3331      2.00000
     13      10.0785      2.00000
     14      10.1091      2.00000
     15      13.0356      2.00000
     16      15.6817      2.00000
     17      16.5317      2.00000
     18      18.2474      0.00000
     19      18.4174      0.00000
     20      18.7392      0.00000
     21      18.8700      0.00000
     22      21.5840      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3062      2.00000
      2      -5.3921      2.00000
      3      -3.4268      2.00000
      4      -3.1639      2.00000
      5       0.5798      2.00000
      6       0.6807      2.00000
      7       1.1005      2.00000
      8       3.4831      2.00000
      9       3.5721      2.00000
     10       5.9940      2.00000
     11       7.2503      2.00000
     12       8.6392      2.00000
     13       8.7274      2.00000
     14       8.8589      2.00000
     15      13.5420      2.00000
     16      15.6022      2.00000
     17      16.7627      1.99999
     18      18.2128      0.00000
     19      21.0562      0.00000
     20      21.4106      0.00000
     21      22.5538      0.00000
     22      22.7159      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2515      2.00000
      2      -3.7797      2.00000
      3      -3.4599      2.00000
      4      -1.8496      2.00000
      5      -0.1214      2.00000
      6       0.9503      2.00000
      7       1.9336      2.00000
      8       2.5990      2.00000
      9       2.8859      2.00000
     10       5.5622      2.00000
     11       6.3167      2.00000
     12       6.4072      2.00000
     13       7.8287      2.00000
     14       9.2808      2.00000
     15      14.8406      2.00000
     16      15.6836      2.00000
     17      19.5702      0.00000
     18      20.8709      0.00000
     19      21.1200      0.00000
     20      21.4905      0.00000
     21      22.6362      0.00000
     22      23.6129      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0774      2.00000
      2      -5.3007      2.00000
      3      -2.1416      2.00000
      4      -1.4633      2.00000
      5       1.2968      2.00000
      6       2.4446      2.00000
      7       2.7796      2.00000
      8       2.9681      2.00000
      9       4.7632      2.00000
     10       6.0334      2.00000
     11       6.1678      2.00000
     12       6.6734      2.00000
     13       9.7050      2.00000
     14      10.6744      2.00000
     15      13.4004      2.00000
     16      16.2308      2.00000
     17      16.3001      2.00000
     18      17.6965      0.00000
     19      20.0554      0.00000
     20      20.1062      0.00000
     21      20.7420      0.00000
     22      21.7770      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0111      2.00000
      2      -8.3842      2.00000
      3      -0.9054      2.00000
      4       1.1828      2.00000
      5       1.9275      2.00000
      6       2.2606      2.00000
      7       2.4360      2.00000
      8       3.9662      2.00000
      9       4.0069      2.00000
     10       5.3924      2.00000
     11       5.7038      2.00000
     12       6.3054      2.00000
     13       8.2798      2.00000
     14       8.9624      2.00000
     15      13.2310      2.00000
     16      18.1563      0.00000
     17      18.7991      0.00000
     18      18.8991      0.00000
     19      20.2533      0.00000
     20      20.6713      0.00000
     21      20.8615      0.00000
     22      21.2710      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0789      2.00000
      2      -6.7633      2.00000
      3      -3.1889      2.00000
      4      -0.9872      2.00000
      5      -0.6292      2.00000
      6       2.1984      2.00000
      7       2.5459      2.00000
      8       2.9626      2.00000
      9       3.2901      2.00000
     10       4.7944      2.00000
     11       4.8777      2.00000
     12       6.3490      2.00000
     13       7.9914      2.00000
     14      13.0951      2.00000
     15      14.7934      2.00000
     16      15.7744      2.00000
     17      17.0000      1.73660
     18      17.9664      0.00000
     19      21.1945      0.00000
     20      22.0997      0.00000
     21      23.5302      0.00000
     22      23.8220      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4951      2.00000
      2      -5.4181      2.00000
      3      -4.1480      2.00000
      4      -3.9369      2.00000
      5      -1.6449      2.00000
      6       0.1599      2.00000
      7       3.1518      2.00000
      8       4.0960      2.00000
      9       5.6706      2.00000
     10       6.4621      2.00000
     11       7.0046      2.00000
     12       8.3836      2.00000
     13       9.3921      2.00000
     14      11.0788      2.00000
     15      11.2233      2.00000
     16      12.7067      2.00000
     17      18.1283      0.00000
     18      19.0504      0.00000
     19      20.7321      0.00000
     20      21.5887      0.00000
     21      22.7898      0.00000
     22      22.8980      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8144      2.00000
      2      -7.9481      2.00000
      3      -3.0618      2.00000
      4      -0.6557      2.00000
      5       2.1973      2.00000
      6       2.5680      2.00000
      7       2.8532      2.00000
      8       4.7550      2.00000
      9       5.3756      2.00000
     10       5.7345      2.00000
     11       5.9080      2.00000
     12       7.6216      2.00000
     13       7.6982      2.00000
     14      11.6102      2.00000
     15      14.5117      2.00000
     16      16.3864      2.00000
     17      16.4441      2.00000
     18      17.1352      0.42727
     19      17.5594      0.00000
     20      18.5116      0.00000
     21      22.5173      0.00000
     22      23.3427      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7939      2.00000
      2      -7.4376      2.00000
      3      -5.2210      2.00000
      4      -3.0023      2.00000
      5       1.0842      2.00000
      6       3.9426      2.00000
      7       4.4790      2.00000
      8       5.4534      2.00000
      9       6.3464      2.00000
     10       6.5248      2.00000
     11       6.9380      2.00000
     12       6.9962      2.00000
     13       7.4832      2.00000
     14       9.2996      2.00000
     15      13.8793      2.00000
     16      17.4501      0.00000
     17      17.4568      0.00000
     18      18.4562      0.00000
     19      18.5811      0.00000
     20      21.8325      0.00000
     21      22.3525      0.00000
     22      23.2501      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4513      2.00000
      2      -6.5104      2.00000
      3      -2.9368      2.00000
      4      -1.6313      2.00000
      5      -0.5221      2.00000
      6      -0.4004      2.00000
      7       0.5524      2.00000
      8       1.7609      2.00000
      9       5.2112      2.00000
     10       5.2670      2.00000
     11       6.4464      2.00000
     12       6.8767      2.00000
     13      10.1268      2.00000
     14      10.8251      2.00000
     15      15.0367      2.00000
     16      17.1858      0.13097
     17      19.2757      0.00000
     18      20.4179      0.00000
     19      20.6443      0.00000
     20      22.2157      0.00000
     21      22.3968      0.00000
     22      22.8235      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3289      2.00000
      2      -5.1574      2.00000
      3      -4.4460      2.00000
      4      -3.3395      2.00000
      5      -2.7923      2.00000
      6      -2.5790      2.00000
      7       4.0258      2.00000
      8       4.5671      2.00000
      9       5.2918      2.00000
     10       5.9979      2.00000
     11       7.0416      2.00000
     12       7.0805      2.00000
     13       8.8909      2.00000
     14      12.3157      2.00000
     15      15.1778      2.00000
     16      16.8513      1.99872
     17      17.4712      0.00000
     18      18.2097      0.00000
     19      19.4041      0.00000
     20      21.2878      0.00000
     21      21.8436      0.00000
     22      21.9155      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0296      2.00000
      2      -6.7546      2.00000
      3      -6.4213      2.00000
      4      -4.2684      2.00000
      5       1.3421      2.00000
      6       2.1736      2.00000
      7       4.1540      2.00000
      8       4.8033      2.00000
      9       6.7673      2.00000
     10       7.2716      2.00000
     11       8.2044      2.00000
     12       8.2223      2.00000
     13      11.4151      2.00000
     14      12.2612      2.00000
     15      12.4908      2.00000
     16      13.7496      2.00000
     17      16.5823      2.00000
     18      16.8463      1.99900
     19      18.1436      0.00000
     20      18.9920      0.00000
     21      22.5109      0.00000
     22      22.6320      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2179      2.00000
      2      -6.2064      2.00000
      3      -6.1262      2.00000
      4      -5.1509      2.00000
      5       0.7420      2.00000
      6       3.3386      2.00000
      7       3.8226      2.00000
      8       6.0955      2.00000
      9       6.5896      2.00000
     10       7.0639      2.00000
     11       7.2892      2.00000
     12       8.6928      2.00000
     13      11.0038      2.00000
     14      11.2763      2.00000
     15      12.8263      2.00000
     16      14.2469      2.00000
     17      16.8120      1.99984
     18      17.4707      0.00000
     19      17.9271      0.00000
     20      18.5437      0.00000
     21      21.5310      0.00000
     22      22.6057      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5426      2.00000
      2      -5.5070      2.00000
      3      -5.1572      2.00000
      4      -3.3707      2.00000
      5      -3.3565      2.00000
      6      -1.7337      2.00000
      7       3.8326      2.00000
      8       5.1700      2.00000
      9       5.6225      2.00000
     10       5.8354      2.00000
     11       6.4611      2.00000
     12       8.3573      2.00000
     13       8.4308      2.00000
     14      10.5290      2.00000
     15      16.1053      2.00000
     16      17.7889      0.00000
     17      17.8476      0.00000
     18      18.4952      0.00000
     19      18.8388      0.00000
     20      19.4781      0.00000
     21      21.4588      0.00000
     22      22.0643      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0253      2.00000
      2      -5.5274      2.00000
      3      -2.4014      2.00000
      4      -1.5632      2.00000
      5      -1.5139      2.00000
      6      -0.3700      2.00000
      7       0.4492      2.00000
      8       1.3530      2.00000
      9       3.5611      2.00000
     10       6.0153      2.00000
     11       7.2751      2.00000
     12       7.2761      2.00000
     13      10.3122      2.00000
     14      11.8901      2.00000
     15      15.0135      2.00000
     16      18.3599      0.00000
     17      18.8005      0.00000
     18      20.3022      0.00000
     19      20.3771      0.00000
     20      21.1585      0.00000
     21      21.5011      0.00000
     22      21.7575      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1637      2.00000
      2      -6.8304      2.00000
      3      -4.8771      2.00000
      4      -3.5289      2.00000
      5       1.5077      2.00000
      6       2.6600      2.00000
      7       3.5417      2.00000
      8       5.6857      2.00000
      9       6.2378      2.00000
     10       6.5603      2.00000
     11       6.9394      2.00000
     12       7.9835      2.00000
     13       8.0603      2.00000
     14      10.0733      2.00000
     15      14.2986      2.00000
     16      16.4386      2.00000
     17      17.8826      0.00000
     18      18.5899      0.00000
     19      19.1814      0.00000
     20      21.2788      0.00000
     21      21.3677      0.00000
     22      23.9001      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8213      2.00000
      2      -7.9439      2.00000
      3      -2.3618      2.00000
      4      -1.7059      2.00000
      5       1.5975      2.00000
      6       2.5281      2.00000
      7       3.7119      2.00000
      8       4.8636      2.00000
      9       5.3593      2.00000
     10       5.4800      2.00000
     11       6.7175      2.00000
     12       7.3387      2.00000
     13       8.0735      2.00000
     14      11.2204      2.00000
     15      14.6038      2.00000
     16      16.3068      2.00000
     17      17.1673      0.21217
     18      17.3205      0.00064
     19      17.3731      0.00003
     20      18.8557      0.00000
     21      19.9956      0.00000
     22      21.5049      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3176      2.00000
      2      -5.7317      2.00000
      3      -4.7983      2.00000
      4      -2.8360      2.00000
      5      -1.1829      2.00000
      6      -0.9243      2.00000
      7       2.6199      2.00000
      8       5.6354      2.00000
      9       5.7125      2.00000
     10       6.0596      2.00000
     11       7.5230      2.00000
     12       8.0666      2.00000
     13       9.4348      2.00000
     14       9.8138      2.00000
     15      11.2421      2.00000
     16      14.0325      2.00000
     17      19.0895      0.00000
     18      19.2725      0.00000
     19      19.4279      0.00000
     20      20.6578      0.00000
     21      20.7243      0.00000
     22      21.8897      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4482      2.00000
      2      -6.1320      2.00000
      3      -2.7774      2.00000
      4      -1.7334      2.00000
      5       0.0294      2.00000
      6       0.8042      2.00000
      7       1.8533      2.00000
      8       3.4013      2.00000
      9       3.8451      2.00000
     10       4.2313      2.00000
     11       4.7301      2.00000
     12       7.9026      2.00000
     13       9.4674      2.00000
     14      10.0148      2.00000
     15      15.5485      2.00000
     16      17.6211      0.00000
     17      18.1308      0.00000
     18      18.5871      0.00000
     19      20.4146      0.00000
     20      20.7714      0.00000
     21      21.8497      0.00000
     22      23.0661      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1935      2.00000
      2      -8.0805      2.00000
      3      -0.4846      2.00000
      4       0.6222      2.00000
      5       1.6570      2.00000
      6       1.7852      2.00000
      7       3.0115      2.00000
      8       4.1015      2.00000
      9       4.1768      2.00000
     10       4.7070      2.00000
     11       4.7146      2.00000
     12       7.4465      2.00000
     13       7.5405      2.00000
     14      10.8166      2.00000
     15      14.7827      2.00000
     16      15.9141      2.00000
     17      18.0189      0.00000
     18      18.2454      0.00000
     19      19.9852      0.00000
     20      20.7185      0.00000
     21      21.7627      0.00000
     22      22.9368      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
  9.238  12.263   0.001   0.000   0.001  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.001   0.001  -0.004  -0.002  -0.002
  0.001   0.001  -3.477   0.000  -0.000   6.802  -0.001   0.000
  0.000   0.001   0.000  -3.470  -0.002  -0.001   6.789   0.004
  0.001   0.001  -0.000  -0.002  -3.477   0.000   0.004   6.802
 -0.003  -0.004   6.802  -0.001   0.000 -15.389   0.002   0.001
 -0.001  -0.002  -0.001   6.789   0.004   0.002 -15.364  -0.007
 -0.001  -0.002   0.000   0.004   6.802   0.001  -0.007 -15.387
 total augmentation occupancy for first ion, spin component:           1
  8.848  -4.228  -0.063  -0.060  -0.069   0.000  -0.004  -0.005
 -4.228   2.210   0.023   0.029   0.036  -0.003   0.000   0.001
 -0.063   0.023   1.725   0.070   0.034   0.164   0.011   0.004
 -0.060   0.029   0.070   1.490  -0.001   0.011   0.098   0.007
 -0.069   0.036   0.034  -0.001   1.797   0.004   0.007   0.173
  0.000  -0.003   0.164   0.011   0.004   0.018   0.001   0.000
 -0.004   0.000   0.011   0.098   0.007   0.001   0.012   0.001
 -0.005   0.001   0.004   0.007   0.173   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0870: real time    0.0870
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.2159: real time    0.2159
    STRESS:  cpu time    0.4422: real time    0.4423
    FORCOR:  cpu time    0.0441: real time    0.0441
    FORHAR:  cpu time    0.0122: real time    0.0122
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -475.67084  -471.52718  -595.73756    -7.80995    -9.97549    42.45583
  Hartree    19.56076    26.29581    24.69600    -5.12496    -8.98629     8.38873
  E(xc)    -126.77090  -126.74909  -126.86672    -0.00211    -0.16842     0.22796
  Local     -40.52067   -51.82851    50.69858    12.71993    17.80949   -44.08331
  n-local   -24.69300   -24.60271   -37.64322     0.38614     2.12905     1.12510
  augment    -3.30906    -3.29589    -3.05944    -0.00998    -0.00776    -0.05219
  Kinetic   517.19995   518.19556   626.67492    -3.28950   -16.03930   -13.94540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.33002    16.02178    88.29635    -3.13044   -15.23873    -5.88329
  in kB     698.59031   730.11344  4023.67075  -142.65419  -694.42997  -268.10204
  external pressure =     1817.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.128E+01 0.371E+01 0.201E+00   -.173E+01 -.450E+01 -.574E+00   0.294E+00 0.111E+01 0.406E+00   -.351E-04 0.194E-03 0.171E-03
   -.128E+01 -.371E+01 -.201E+00   0.173E+01 0.450E+01 0.574E+00   -.294E+00 -.111E+01 -.406E+00   0.351E-04 -.194E-03 -.171E-03
   0.128E+01 0.371E+01 0.201E+00   -.173E+01 -.450E+01 -.574E+00   0.294E+00 0.111E+01 0.406E+00   -.351E-04 0.194E-03 0.171E-03
   -.128E+01 -.371E+01 -.201E+00   0.173E+01 0.450E+01 0.574E+00   -.294E+00 -.111E+01 -.406E+00   0.351E-04 -.194E-03 -.171E-03
   0.128E+01 0.371E+01 0.201E+00   -.173E+01 -.450E+01 -.574E+00   0.294E+00 0.111E+01 0.406E+00   -.351E-04 0.194E-03 0.171E-03
   -.128E+01 -.371E+01 -.201E+00   0.173E+01 0.450E+01 0.574E+00   -.294E+00 -.111E+01 -.406E+00   0.351E-04 -.194E-03 -.171E-03
   0.128E+01 0.371E+01 0.201E+00   -.173E+01 -.450E+01 -.574E+00   0.294E+00 0.111E+01 0.406E+00   -.351E-04 0.194E-03 0.171E-03
   -.128E+01 -.371E+01 -.201E+00   0.173E+01 0.450E+01 0.574E+00   -.294E+00 -.111E+01 -.406E+00   0.351E-04 -.194E-03 -.171E-03
 -----------------------------------------------------------------------------------------------
   0.416E-12 0.633E-12 0.869E-12   -.211E-13 0.204E-13 -.477E-14   -.555E-16 -.111E-14 -.167E-15   -.824E-15 -.126E-13 -.133E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80949     -2.03657     -1.49865        -0.154236      0.318772      0.033900
      2.18136     -2.49160     -1.59930         0.154236     -0.318772     -0.033900
      2.09074     -0.64405      0.42207        -0.154236      0.318772      0.033900
      3.46262     -1.09908      0.32141         0.154236     -0.318772     -0.033900
      1.64319      0.24845     -1.10969        -0.154236      0.318772      0.033900
      3.01506     -0.20658     -1.21035         0.154236     -0.318772     -0.033900
      3.27480     -1.64131     -1.35202        -0.154236      0.318772      0.033900
      4.64668     -2.09634     -1.45268         0.154236     -0.318772     -0.033900
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.22958498 eV

  energy  without entropy=      -50.22427337  energy(sigma->0) =      -50.22692917
 
 d Force = 0.1919061E-02[ 0.179E-02, 0.205E-02]  d Energy = 0.1919619E-02-0.559E-06
 d Force =-0.1769857E-01[-0.180E-01,-0.174E-01]  d Ewald  =-0.1769827E-01-0.299E-06


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


    POTLOK:  cpu time    0.0476: real time    0.0476


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




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


    WAVPRE:  cpu time    0.0090: real time    0.0090
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0415: real time    0.0415
     LOOP+:  cpu time    5.2370: real time    5.2381


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0443
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.9707: real time    0.9708
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0878: real time    0.0878
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1114: real time    1.1115

 eigenvalue-minimisations  :  1574
 total energy-change (2. order) :-0.3075328E-02  (-0.4114591E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7923361 magnetization 

 Broyden mixing:
  rms(total) = 0.49025E-02    rms(broyden)= 0.49005E-02
  rms(prec ) = 0.94051E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.89577696
  -Hartree energ DENC   =       -70.57575422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54883696
  PAW double counting   =      3717.58244642    -3723.24979443
  entropy T*S    EENTRO =        -0.00518020
  eigenvalues    EBANDS =       123.62648285
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23266026 eV

  energy without entropy =      -50.22748006  energy(sigma->0) =      -50.23007016


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0440
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0659: real time    1.0660
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0878: real time    0.0878
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2064: real time    1.2066

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.9060500E-05  (-0.5605335E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7923217 magnetization 

 Broyden mixing:
  rms(total) = 0.29563E-02    rms(broyden)= 0.29560E-02
  rms(prec ) = 0.56665E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9924
  1.9924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.89577696
  -Hartree energ DENC   =       -70.57941289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54904232
  PAW double counting   =      3717.58372859    -3723.25115353
  entropy T*S    EENTRO =        -0.00519949
  eigenvalues    EBANDS =       123.63002331
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23266932 eV

  energy without entropy =      -50.22746983  energy(sigma->0) =      -50.23006958


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0437
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0234: real time    1.0236
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    0.0873: real time    0.0873
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1630: real time    1.1631

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) : 0.2028030E-04  (-0.4881587E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7923093 magnetization 

 Broyden mixing:
  rms(total) = 0.33752E-03    rms(broyden)= 0.33723E-03
  rms(prec ) = 0.70946E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5845
  1.0684  2.1006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.89577696
  -Hartree energ DENC   =       -70.58269269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54919002
  PAW double counting   =      3717.84973829    -3723.51722008
  entropy T*S    EENTRO =        -0.00522401
  eigenvalues    EBANDS =       123.63325708
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23264904 eV

  energy without entropy =      -50.22742503  energy(sigma->0) =      -50.23003703


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0441
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.9607: real time    0.9608
       DOS:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    1.0125: real time    1.0126

 eigenvalue-minimisations  :  1550
 total energy-change (2. order) :-0.2071847E-06  (-0.5622725E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7923093 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.89577696
  -Hartree energ DENC   =       -70.58175947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.54912922
  PAW double counting   =      3717.85912668    -3723.52658443
  entropy T*S    EENTRO =        -0.00522116
  eigenvalues    EBANDS =       123.63235757
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23264925 eV

  energy without entropy =      -50.22742808  energy(sigma->0) =      -50.23003866


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9748       2 -41.9748       3 -41.9748       4 -41.9748       5 -41.9748
       6 -41.9748       7 -41.9748       8 -41.9748
 
 
 
 E-fermi :  17.0820     XC(G=0): -14.8058     alpha+bet :-22.8049

 Fermi energy:        17.0820242551

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0174      2.00000
      2      -5.7134      2.00000
      3      -1.6572      2.00000
      4      -1.6141      2.00000
      5       1.5835      2.00000
      6       2.1906      2.00000
      7       2.7719      2.00000
      8       3.2234      2.00000
      9       4.4892      2.00000
     10       6.7130      2.00000
     11       7.0243      2.00000
     12       7.1365      2.00000
     13       8.5768      2.00000
     14       8.9487      2.00000
     15      12.3752      2.00000
     16      17.5416      0.00000
     17      18.0291      0.00000
     18      18.1254      0.00000
     19      18.9333      0.00000
     20      20.0755      0.00000
     21      20.3583      0.00000
     22      20.8653      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1307      2.00000
      2      -4.3508      2.00000
      3      -3.9135      2.00000
      4      -1.4170      2.00000
      5       0.5629      2.00000
      6       1.3151      2.00000
      7       2.0765      2.00000
      8       2.5446      2.00000
      9       4.3417      2.00000
     10       4.6694      2.00000
     11       5.4757      2.00000
     12       6.1967      2.00000
     13       6.2139      2.00000
     14      11.1902      2.00000
     15      14.6413      2.00000
     16      14.8992      2.00000
     17      18.6713      0.00000
     18      19.9016      0.00000
     19      21.2276      0.00000
     20      22.8928      0.00000
     21      23.3767      0.00000
     22      23.4568      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3650      2.00000
      2      -5.1903      2.00000
      3      -3.8149      2.00000
      4      -2.7094      2.00000
      5      -0.0525      2.00000
      6       0.0910      2.00000
      7       2.3399      2.00000
      8       3.7714      2.00000
      9       4.6198      2.00000
     10       4.6838      2.00000
     11       5.9645      2.00000
     12       8.5560      2.00000
     13       9.0943      2.00000
     14       9.4426      2.00000
     15      13.4429      2.00000
     16      15.3369      2.00000
     17      17.2312      0.03491
     18      17.9920      0.00000
     19      21.0231      0.00000
     20      22.7730      0.00000
     21      23.3344      0.00000
     22      23.3950      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7620      2.00000
      2      -5.2106      2.00000
      3      -3.6719      2.00000
      4      -1.5463      2.00000
      5       0.3093      2.00000
      6       2.1218      2.00000
      7       4.0478      2.00000
      8       4.4617      2.00000
      9       4.6951      2.00000
     10       4.7592      2.00000
     11       7.7680      2.00000
     12       8.4895      2.00000
     13       9.9995      2.00000
     14      10.3716      2.00000
     15      13.0414      2.00000
     16      15.8021      2.00000
     17      16.3869      2.00000
     18      17.8244      0.00000
     19      18.6052      0.00000
     20      19.2975      0.00000
     21      19.4560      0.00000
     22      21.5721      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8528      2.00000
      2      -6.0169      2.00000
      3      -4.8755      2.00000
      4      -0.8186      2.00000
      5      -0.4413      2.00000
      6       1.7202      2.00000
      7       2.4364      2.00000
      8       5.4327      2.00000
      9       5.8913      2.00000
     10       6.8536      2.00000
     11       6.9845      2.00000
     12       7.4781      2.00000
     13       8.2906      2.00000
     14      10.9512      2.00000
     15      14.6606      2.00000
     16      17.6490      0.00000
     17      17.7747      0.00000
     18      18.2300      0.00000
     19      19.2061      0.00000
     20      20.7043      0.00000
     21      21.3885      0.00000
     22      22.6908      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5518      2.00000
      2      -4.8690      2.00000
      3      -2.8140      2.00000
      4      -2.4426      2.00000
      5      -1.0897      2.00000
      6       1.6149      2.00000
      7       1.9921      2.00000
      8       2.6876      2.00000
      9       4.0477      2.00000
     10       4.0611      2.00000
     11       5.4601      2.00000
     12       5.6797      2.00000
     13       8.5818      2.00000
     14       8.8052      2.00000
     15      17.0372      1.47415
     16      20.0552      0.00000
     17      20.3083      0.00000
     18      21.1758      0.00000
     19      21.3931      0.00000
     20      21.9658      0.00000
     21      22.5051      0.00000
     22      23.0390      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8768      2.00000
      2      -6.0702      2.00000
      3      -5.2615      2.00000
      4      -0.7119      2.00000
      5      -0.6181      2.00000
      6      -0.4130      2.00000
      7       1.9502      2.00000
      8       2.5885      2.00000
      9       3.2251      2.00000
     10       4.6351      2.00000
     11       7.1677      2.00000
     12       7.5744      2.00000
     13       8.0553      2.00000
     14      11.9206      2.00000
     15      15.8446      2.00000
     16      16.5367      2.00000
     17      19.5433      0.00000
     18      20.0103      0.00000
     19      20.6471      0.00000
     20      21.9549      0.00000
     21      23.4549      0.00000
     22      24.4437      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0276      2.00000
      2      -7.4831      2.00000
      3      -3.7701      2.00000
      4      -1.7458      2.00000
      5      -0.3882      2.00000
      6       0.2592      2.00000
      7       2.2481      2.00000
      8       4.1325      2.00000
      9       5.9359      2.00000
     10       8.1689      2.00000
     11       8.6539      2.00000
     12      10.2734      2.00000
     13      10.5641      2.00000
     14      12.1502      2.00000
     15      13.3067      2.00000
     16      14.8283      2.00000
     17      16.7123      2.00000
     18      16.7205      2.00000
     19      17.3878      0.00002
     20      20.0176      0.00000
     21      22.5366      0.00000
     22      22.8913      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0919      2.00000
      2      -7.2980      2.00000
      3      -3.4117      2.00000
      4      -2.8189      2.00000
      5      -0.1297      2.00000
      6      -0.0778      2.00000
      7       2.9824      2.00000
      8       5.2821      2.00000
      9       5.8927      2.00000
     10       7.1553      2.00000
     11       8.6941      2.00000
     12      10.4069      2.00000
     13      10.5368      2.00000
     14      11.0477      2.00000
     15      13.9892      2.00000
     16      14.4351      2.00000
     17      16.9085      1.98585
     18      17.5082      0.00000
     19      18.1170      0.00000
     20      19.3634      0.00000
     21      21.8478      0.00000
     22      22.9309      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6104      2.00000
      2      -6.0729      2.00000
      3      -5.5755      2.00000
      4      -1.6745      2.00000
      5      -0.8194      2.00000
      6       0.7164      2.00000
      7       2.6893      2.00000
      8       3.1113      2.00000
      9       3.3253      2.00000
     10       3.4313      2.00000
     11       7.0936      2.00000
     12       7.5980      2.00000
     13       8.7021      2.00000
     14      10.7310      2.00000
     15      15.6872      2.00000
     16      18.0804      0.00000
     17      19.5805      0.00000
     18      20.2332      0.00000
     19      20.5558      0.00000
     20      21.1704      0.00000
     21      21.6687      0.00000
     22      22.5365      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7410      2.00000
      2      -4.1833      2.00000
      3      -2.4332      2.00000
      4      -2.3962      2.00000
      5      -1.0115      2.00000
      6       0.5038      2.00000
      7       0.6240      2.00000
      8       2.5723      2.00000
      9       3.4008      2.00000
     10       5.6273      2.00000
     11       5.6862      2.00000
     12       5.7886      2.00000
     13       8.9752      2.00000
     14       9.4540      2.00000
     15      18.4858      0.00000
     16      18.8211      0.00000
     17      20.3523      0.00000
     18      20.5533      0.00000
     19      21.0252      0.00000
     20      21.9094      0.00000
     21      22.4441      0.00000
     22      23.4535      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9768      2.00000
      2      -5.8984      2.00000
      3      -4.0753      2.00000
      4      -1.5826      2.00000
      5      -1.0255      2.00000
      6       1.7242      2.00000
      7       2.8986      2.00000
      8       4.6382      2.00000
      9       5.4372      2.00000
     10       6.6692      2.00000
     11       7.2396      2.00000
     12       8.0465      2.00000
     13       8.9564      2.00000
     14      11.9683      2.00000
     15      15.5405      2.00000
     16      16.1463      2.00000
     17      18.1091      0.00000
     18      18.2280      0.00000
     19      19.7188      0.00000
     20      20.2648      0.00000
     21      21.2152      0.00000
     22      22.0251      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7648      2.00000
      2      -5.2175      2.00000
      3      -3.4317      2.00000
      4      -1.5280      2.00000
      5      -0.2370      2.00000
      6       1.5796      2.00000
      7       3.8648      2.00000
      8       4.5990      2.00000
      9       4.9876      2.00000
     10       6.0388      2.00000
     11       7.8195      2.00000
     12       8.3468      2.00000
     13      10.0649      2.00000
     14      10.1064      2.00000
     15      13.0409      2.00000
     16      15.6822      2.00000
     17      16.5401      2.00000
     18      18.2518      0.00000
     19      18.4224      0.00000
     20      18.7401      0.00000
     21      18.8520      0.00000
     22      21.5941      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3072      2.00000
      2      -5.3944      2.00000
      3      -3.4286      2.00000
      4      -3.1671      2.00000
      5       0.5745      2.00000
      6       0.6886      2.00000
      7       1.1076      2.00000
      8       3.4928      2.00000
      9       3.5629      2.00000
     10       5.9862      2.00000
     11       7.2728      2.00000
     12       8.6376      2.00000
     13       8.7265      2.00000
     14       8.8358      2.00000
     15      13.5376      2.00000
     16      15.6065      2.00000
     17      16.7537      2.00000
     18      18.1997      0.00000
     19      21.0652      0.00000
     20      21.4343      0.00000
     21      22.5473      0.00000
     22      22.7194      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2525      2.00000
      2      -3.7817      2.00000
      3      -3.4620      2.00000
      4      -1.8512      2.00000
      5      -0.1278      2.00000
      6       0.9532      2.00000
      7       1.9379      2.00000
      8       2.5994      2.00000
      9       2.8926      2.00000
     10       5.5753      2.00000
     11       6.3176      2.00000
     12       6.4073      2.00000
     13       7.8205      2.00000
     14       9.2581      2.00000
     15      14.8408      2.00000
     16      15.6871      2.00000
     17      19.5695      0.00000
     18      20.8887      0.00000
     19      21.1164      0.00000
     20      21.4826      0.00000
     21      22.6183      0.00000
     22      23.6251      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0781      2.00000
      2      -5.3010      2.00000
      3      -2.1495      2.00000
      4      -1.4644      2.00000
      5       1.2965      2.00000
      6       2.4372      2.00000
      7       2.7851      2.00000
      8       2.9777      2.00000
      9       4.7567      2.00000
     10       6.0407      2.00000
     11       6.1637      2.00000
     12       6.6778      2.00000
     13       9.6973      2.00000
     14      10.6847      2.00000
     15      13.4031      2.00000
     16      16.2362      2.00000
     17      16.2855      2.00000
     18      17.7034      0.00000
     19      20.0352      0.00000
     20      20.1230      0.00000
     21      20.7496      0.00000
     22      21.7990      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0120      2.00000
      2      -8.3855      2.00000
      3      -0.9051      2.00000
      4       1.1783      2.00000
      5       1.9197      2.00000
      6       2.2564      2.00000
      7       2.4332      2.00000
      8       3.9723      2.00000
      9       4.0165      2.00000
     10       5.3939      2.00000
     11       5.7063      2.00000
     12       6.3044      2.00000
     13       8.2760      2.00000
     14       8.9636      2.00000
     15      13.2309      2.00000
     16      18.1492      0.00000
     17      18.8113      0.00000
     18      18.9083      0.00000
     19      20.2416      0.00000
     20      20.6827      0.00000
     21      20.8699      0.00000
     22      21.3181      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0797      2.00000
      2      -6.7657      2.00000
      3      -3.1925      2.00000
      4      -0.9896      2.00000
      5      -0.6260      2.00000
      6       2.2040      2.00000
      7       2.5521      2.00000
      8       2.9701      2.00000
      9       3.2904      2.00000
     10       4.7893      2.00000
     11       4.8761      2.00000
     12       6.3416      2.00000
     13       7.9797      2.00000
     14      13.0938      2.00000
     15      14.7918      2.00000
     16      15.7730      2.00000
     17      16.9975      1.76783
     18      17.9630      0.00000
     19      21.2050      0.00000
     20      22.1188      0.00000
     21      23.5269      0.00000
     22      23.8222      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.4970      2.00000
      2      -5.4188      2.00000
      3      -4.1502      2.00000
      4      -3.9417      2.00000
      5      -1.6392      2.00000
      6       0.1658      2.00000
      7       3.1472      2.00000
      8       4.1015      2.00000
      9       5.6751      2.00000
     10       6.4582      2.00000
     11       7.0008      2.00000
     12       8.3762      2.00000
     13       9.3913      2.00000
     14      11.0798      2.00000
     15      11.2150      2.00000
     16      12.7083      2.00000
     17      18.1219      0.00000
     18      19.0493      0.00000
     19      20.7522      0.00000
     20      21.5828      0.00000
     21      22.7754      0.00000
     22      22.9284      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8156      2.00000
      2      -7.9489      2.00000
      3      -3.0621      2.00000
      4      -0.6599      2.00000
      5       2.2034      2.00000
      6       2.5568      2.00000
      7       2.8510      2.00000
      8       4.7533      2.00000
      9       5.3821      2.00000
     10       5.7483      2.00000
     11       5.9063      2.00000
     12       7.6252      2.00000
     13       7.6805      2.00000
     14      11.6215      2.00000
     15      14.5191      2.00000
     16      16.3717      2.00000
     17      16.4491      2.00000
     18      17.1428      0.39044
     19      17.5557      0.00000
     20      18.5232      0.00000
     21      22.5420      0.00000
     22      23.3714      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7948      2.00000
      2      -7.4385      2.00000
      3      -5.2213      2.00000
      4      -3.0047      2.00000
      5       1.0825      2.00000
      6       3.9486      2.00000
      7       4.4805      2.00000
      8       5.4470      2.00000
      9       6.3396      2.00000
     10       6.5266      2.00000
     11       6.9415      2.00000
     12       7.0021      2.00000
     13       7.4598      2.00000
     14       9.3182      2.00000
     15      13.8844      2.00000
     16      17.4473      0.00000
     17      17.4484      0.00000
     18      18.4598      0.00000
     19      18.5862      0.00000
     20      21.8534      0.00000
     21      22.3895      0.00000
     22      23.2488      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4522      2.00000
      2      -6.5131      2.00000
      3      -2.9330      2.00000
      4      -1.6319      2.00000
      5      -0.5277      2.00000
      6      -0.3958      2.00000
      7       0.5508      2.00000
      8       1.7604      2.00000
      9       5.2085      2.00000
     10       5.2603      2.00000
     11       6.4566      2.00000
     12       6.8774      2.00000
     13      10.1197      2.00000
     14      10.8172      2.00000
     15      15.0404      2.00000
     16      17.1843      0.14794
     17      19.3237      0.00000
     18      20.4152      0.00000
     19      20.6118      0.00000
     20      22.1895      0.00000
     21      22.3973      0.00000
     22      22.8194      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3309      2.00000
      2      -5.1596      2.00000
      3      -4.4512      2.00000
      4      -3.3399      2.00000
      5      -2.7844      2.00000
      6      -2.5760      2.00000
      7       4.0250      2.00000
      8       4.5621      2.00000
      9       5.2842      2.00000
     10       5.9842      2.00000
     11       7.0529      2.00000
     12       7.0776      2.00000
     13       8.9067      2.00000
     14      12.3102      2.00000
     15      15.1784      2.00000
     16      16.8479      1.99907
     17      17.4616      0.00000
     18      18.2104      0.00000
     19      19.4317      0.00000
     20      21.2592      0.00000
     21      21.8402      0.00000
     22      21.9240      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0309      2.00000
      2      -6.7550      2.00000
      3      -6.4218      2.00000
      4      -4.2702      2.00000
      5       1.3450      2.00000
      6       2.1736      2.00000
      7       4.1387      2.00000
      8       4.8018      2.00000
      9       6.7826      2.00000
     10       7.2700      2.00000
     11       8.2083      2.00000
     12       8.2198      2.00000
     13      11.4176      2.00000
     14      12.2526      2.00000
     15      12.4844      2.00000
     16      13.7526      2.00000
     17      16.5897      2.00000
     18      16.8527      1.99882
     19      18.1627      0.00000
     20      18.9880      0.00000
     21      22.4829      0.00000
     22      22.6359      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2184      2.00000
      2      -6.2074      2.00000
      3      -6.1282      2.00000
      4      -5.1516      2.00000
      5       0.7416      2.00000
      6       3.3447      2.00000
      7       3.8149      2.00000
      8       6.0934      2.00000
      9       6.6015      2.00000
     10       7.0572      2.00000
     11       7.2788      2.00000
     12       8.7025      2.00000
     13      11.0000      2.00000
     14      11.2683      2.00000
     15      12.8279      2.00000
     16      14.2482      2.00000
     17      16.8191      1.99980
     18      17.4743      0.00000
     19      17.9327      0.00000
     20      18.5609      0.00000
     21      21.5097      0.00000
     22      22.6174      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5470      2.00000
      2      -5.5087      2.00000
      3      -5.1580      2.00000
      4      -3.3740      2.00000
      5      -3.3509      2.00000
      6      -1.7287      2.00000
      7       3.8279      2.00000
      8       5.1634      2.00000
      9       5.6233      2.00000
     10       5.8397      2.00000
     11       6.4574      2.00000
     12       8.3548      2.00000
     13       8.4344      2.00000
     14      10.5261      2.00000
     15      16.1017      2.00000
     16      17.7887      0.00000
     17      17.8450      0.00000
     18      18.5358      0.00000
     19      18.8384      0.00000
     20      19.4456      0.00000
     21      21.4531      0.00000
     22      22.0691      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0266      2.00000
      2      -5.5296      2.00000
      3      -2.3970      2.00000
      4      -1.5603      2.00000
      5      -1.5170      2.00000
      6      -0.3718      2.00000
      7       0.4502      2.00000
      8       1.3483      2.00000
      9       3.5566      2.00000
     10       6.0246      2.00000
     11       7.2708      2.00000
     12       7.2714      2.00000
     13      10.3137      2.00000
     14      11.8875      2.00000
     15      15.0103      2.00000
     16      18.3848      0.00000
     17      18.7998      0.00000
     18      20.2857      0.00000
     19      20.3700      0.00000
     20      21.1554      0.00000
     21      21.4959      0.00000
     22      21.7578      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1644      2.00000
      2      -6.8317      2.00000
      3      -4.8787      2.00000
      4      -3.5288      2.00000
      5       1.5051      2.00000
      6       2.6613      2.00000
      7       3.5452      2.00000
      8       5.6687      2.00000
      9       6.2310      2.00000
     10       6.5615      2.00000
     11       6.9378      2.00000
     12       7.9812      2.00000
     13       8.0847      2.00000
     14      10.0710      2.00000
     15      14.3008      2.00000
     16      16.4463      2.00000
     17      17.8785      0.00000
     18      18.5890      0.00000
     19      19.1896      0.00000
     20      21.2726      0.00000
     21      21.3705      0.00000
     22      23.9066      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8220      2.00000
      2      -7.9456      2.00000
      3      -2.3632      2.00000
      4      -1.7073      2.00000
      5       1.5977      2.00000
      6       2.5195      2.00000
      7       3.7199      2.00000
      8       4.8621      2.00000
      9       5.3718      2.00000
     10       5.4758      2.00000
     11       6.7000      2.00000
     12       7.3576      2.00000
     13       8.0600      2.00000
     14      11.2296      2.00000
     15      14.5960      2.00000
     16      16.3049      2.00000
     17      17.1725      0.20071
     18      17.3303      0.00045
     19      17.3779      0.00003
     20      18.8677      0.00000
     21      20.0039      0.00000
     22      21.4860      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3184      2.00000
      2      -5.7344      2.00000
      3      -4.8019      2.00000
      4      -2.8414      2.00000
      5      -1.1741      2.00000
      6      -0.9187      2.00000
      7       2.6216      2.00000
      8       5.6417      2.00000
      9       5.7137      2.00000
     10       6.0536      2.00000
     11       7.5167      2.00000
     12       8.0608      2.00000
     13       9.4309      2.00000
     14       9.8122      2.00000
     15      11.2375      2.00000
     16      14.0369      2.00000
     17      19.0829      0.00000
     18      19.2693      0.00000
     19      19.4159      0.00000
     20      20.6622      0.00000
     21      20.7487      0.00000
     22      21.8880      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4497      2.00000
      2      -6.1331      2.00000
      3      -2.7791      2.00000
      4      -1.7389      2.00000
      5       0.0315      2.00000
      6       0.8082      2.00000
      7       1.8600      2.00000
      8       3.3987      2.00000
      9       3.8422      2.00000
     10       4.2377      2.00000
     11       4.7334      2.00000
     12       7.8976      2.00000
     13       9.4481      2.00000
     14      10.0158      2.00000
     15      15.5484      2.00000
     16      17.6212      0.00000
     17      18.1247      0.00000
     18      18.5841      0.00000
     19      20.4163      0.00000
     20      20.8141      0.00000
     21      21.8476      0.00000
     22      23.0409      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1945      2.00000
      2      -8.0816      2.00000
      3      -0.4867      2.00000
      4       0.6235      2.00000
      5       1.6557      2.00000
      6       1.7764      2.00000
      7       3.0038      2.00000
      8       4.1029      2.00000
      9       4.1875      2.00000
     10       4.7061      2.00000
     11       4.7186      2.00000
     12       7.4454      2.00000
     13       7.5392      2.00000
     14      10.8270      2.00000
     15      14.7702      2.00000
     16      15.9126      2.00000
     17      18.0275      0.00000
     18      18.2586      0.00000
     19      19.9987      0.00000
     20      20.7335      0.00000
     21      21.7731      0.00000
     22      22.9111      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
  9.238  12.263   0.001   0.000   0.001  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.001   0.001  -0.004  -0.002  -0.002
  0.001   0.001  -3.477   0.000  -0.000   6.802  -0.001  -0.000
  0.000   0.001   0.000  -3.470  -0.002  -0.001   6.789   0.004
  0.001   0.001  -0.000  -0.002  -3.477  -0.000   0.004   6.802
 -0.003  -0.004   6.802  -0.001  -0.000 -15.389   0.002   0.001
 -0.001  -0.002  -0.001   6.789   0.004   0.002 -15.364  -0.007
 -0.001  -0.002  -0.000   0.004   6.802   0.001  -0.007 -15.386
 total augmentation occupancy for first ion, spin component:           1
  8.849  -4.228  -0.057  -0.057  -0.072   0.001  -0.003  -0.006
 -4.228   2.211   0.020   0.028   0.037  -0.004  -0.000   0.001
 -0.057   0.020   1.728   0.070   0.033   0.164   0.011   0.004
 -0.057   0.028   0.070   1.490  -0.001   0.011   0.098   0.007
 -0.072   0.037   0.033  -0.001   1.794   0.004   0.007   0.172
  0.001  -0.004   0.164   0.011   0.004   0.018   0.001   0.000
 -0.003  -0.000   0.011   0.098   0.007   0.001   0.012   0.001
 -0.006   0.001   0.004   0.007   0.172   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0872: real time    0.0872
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.2155: real time    0.2155
    STRESS:  cpu time    0.4475: real time    0.4477
    FORCOR:  cpu time    0.0444: real time    0.0444
    FORHAR:  cpu time    0.0130: real time    0.0130
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -477.43211  -469.78183  -595.68415    -8.15190    -9.82773    42.34715
  Hartree    19.34087    26.50456    24.73587    -5.18640    -8.94939     8.38363
  E(xc)    -126.77615  -126.74704  -126.86789    -0.00283    -0.16814     0.22733
  Local     -38.86981   -53.47581    50.62733    13.05423    17.63605   -43.99158
  n-local   -24.70992   -24.59263   -37.65584     0.37985     2.12670     1.11897
  augment    -3.30687    -3.29866    -3.05992    -0.00946    -0.00789    -0.05199
  Kinetic   517.35127   517.98832   626.76359    -3.27047   -16.02375   -13.87515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.13106    16.13067    88.39276    -3.18698   -15.21414    -5.84164
  in kB     689.52337   735.07567  4028.06448  -145.23103  -693.30965  -266.20394
  external pressure =     1817.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.119E+01 0.395E+01 0.304E+00   -.162E+01 -.480E+01 -.700E+00   0.304E+00 0.106E+01 0.417E+00   -.585E-04 0.361E-03 0.331E-03
   -.119E+01 -.395E+01 -.304E+00   0.162E+01 0.480E+01 0.700E+00   -.304E+00 -.106E+01 -.417E+00   0.585E-04 -.361E-03 -.331E-03
   0.119E+01 0.395E+01 0.304E+00   -.162E+01 -.480E+01 -.700E+00   0.304E+00 0.106E+01 0.417E+00   -.585E-04 0.361E-03 0.331E-03
   -.119E+01 -.395E+01 -.304E+00   0.162E+01 0.480E+01 0.700E+00   -.304E+00 -.106E+01 -.417E+00   0.585E-04 -.361E-03 -.331E-03
   0.119E+01 0.395E+01 0.304E+00   -.162E+01 -.480E+01 -.700E+00   0.304E+00 0.106E+01 0.417E+00   -.585E-04 0.361E-03 0.331E-03
   -.119E+01 -.395E+01 -.304E+00   0.162E+01 0.480E+01 0.700E+00   -.304E+00 -.106E+01 -.417E+00   0.585E-04 -.361E-03 -.331E-03
   0.119E+01 0.395E+01 0.304E+00   -.162E+01 -.480E+01 -.700E+00   0.304E+00 0.106E+01 0.417E+00   -.585E-04 0.361E-03 0.331E-03
   -.119E+01 -.395E+01 -.304E+00   0.162E+01 0.480E+01 0.700E+00   -.304E+00 -.106E+01 -.417E+00   0.585E-04 -.361E-03 -.331E-03
 -----------------------------------------------------------------------------------------------
   0.159E-11 0.154E-12 0.158E-11   -.622E-14 0.124E-13 -.433E-14   -.167E-15 0.444E-15 -.167E-15   -.258E-13 -.267E-14 -.919E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80904     -2.03531     -1.49928        -0.128556      0.218406      0.021218
      2.18181     -2.49285     -1.59867         0.128556     -0.218406     -0.021218
      2.09030     -0.64279      0.42144        -0.128556      0.218406      0.021218
      3.46307     -1.10033      0.32204         0.128556     -0.218406     -0.021218
      1.64274      0.24970     -1.11032        -0.128556      0.218406      0.021218
      3.01551     -0.20784     -1.20972         0.128556     -0.218406     -0.021218
      3.27435     -1.64006     -1.35265        -0.128556      0.218406      0.021218
      4.64712     -2.09760     -1.45205         0.128556     -0.218406     -0.021218
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.23264925 eV

  energy  without entropy=      -50.22742808  energy(sigma->0) =      -50.23003866
 
 d Force = 0.3063471E-02[ 0.255E-02, 0.358E-02]  d Energy = 0.3064267E-02-0.796E-06
 d Force =-0.3748511E-01[-0.389E-01,-0.361E-01]  d Ewald  =-0.3748272E-01-0.239E-05


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


    POTLOK:  cpu time    0.0471: real time    0.0471


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




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


    WAVPRE:  cpu time    0.0089: real time    0.0089
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0419: real time    0.0419
     LOOP+:  cpu time    5.4129: real time    5.4136


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0434
    SETDIJ:  cpu time    0.0056: real time    0.0056
     EDDAV:  cpu time    0.9952: real time    0.9981
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0876: real time    0.0876
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1350: real time    1.1380

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3043610E-02  (-0.1648592E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7924706 magnetization 

 Broyden mixing:
  rms(total) = 0.98274E-02    rms(broyden)= 0.98234E-02
  rms(prec ) = 0.18842E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.81236850
  -Hartree energ DENC   =       -70.62936542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55131479
  PAW double counting   =      3717.88482591    -3723.55227504
  entropy T*S    EENTRO =        -0.00499698
  eigenvalues    EBANDS =       123.59109329
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23569265 eV

  energy without entropy =      -50.23069566  energy(sigma->0) =      -50.23319416


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0439
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0673: real time    1.0674
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0869: real time    0.0869
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2067: real time    1.2069

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3676075E-04  (-0.2253635E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7924543 magnetization 

 Broyden mixing:
  rms(total) = 0.59291E-02    rms(broyden)= 0.59284E-02
  rms(prec ) = 0.11366E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9927
  1.9927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.81236850
  -Hartree energ DENC   =       -70.63643852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55169916
  PAW double counting   =      3717.98846349    -3723.65604727
  entropy T*S    EENTRO =        -0.00503197
  eigenvalues    EBANDS =       123.59791489
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23572941 eV

  energy without entropy =      -50.23069744  energy(sigma->0) =      -50.23321342


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0438
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0212: real time    1.0214
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0878: real time    0.0878
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1616: real time    1.1618

 eigenvalue-minimisations  :  1674
 total energy-change (2. order) : 0.8159658E-04  (-0.1974689E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7924327 magnetization 

 Broyden mixing:
  rms(total) = 0.67337E-03    rms(broyden)= 0.67279E-03
  rms(prec ) = 0.14225E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5847
  1.0659  2.1036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.81236850
  -Hartree energ DENC   =       -70.64363693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55204408
  PAW double counting   =      3718.52283275    -3724.19056706
  entropy T*S    EENTRO =        -0.00507703
  eigenvalues    EBANDS =       123.60504558
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23564781 eV

  energy without entropy =      -50.23057078  energy(sigma->0) =      -50.23310930


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0445
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.9963: real time    0.9964
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0876: real time    0.0876
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1372: real time    1.1373

 eigenvalue-minimisations  :  1634
 total energy-change (2. order) :-0.8206819E-06  (-0.2286111E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7924371 magnetization 

 Broyden mixing:
  rms(total) = 0.44914E-03    rms(broyden)= 0.44913E-03
  rms(prec ) = 0.61663E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6822
  1.1999  1.5621  2.2846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.81236850
  -Hartree energ DENC   =       -70.64176707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55192345
  PAW double counting   =      3718.53902448    -3724.20671229
  entropy T*S    EENTRO =        -0.00507191
  eigenvalues    EBANDS =       123.60324390
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23564863 eV

  energy without entropy =      -50.23057673  energy(sigma->0) =      -50.23311268


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0442
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.7056: real time    0.7059
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.7575: real time    0.7577

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.4411663E-07  (-0.2673620E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7924371 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.81236850
  -Hartree energ DENC   =       -70.64116344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55188136
  PAW double counting   =      3718.58079369    -3724.24846994
  entropy T*S    EENTRO =        -0.00507156
  eigenvalues    EBANDS =       123.60267049
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23564859 eV

  energy without entropy =      -50.23057703  energy(sigma->0) =      -50.23311281


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9750       2 -41.9750       3 -41.9750       4 -41.9750       5 -41.9750
       6 -41.9750       7 -41.9750       8 -41.9750
 
 
 
 E-fermi :  17.0877     XC(G=0): -14.8055     alpha+bet :-22.8049

 Fermi energy:        17.0877041202

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0189      2.00000
      2      -5.7159      2.00000
      3      -1.6722      2.00000
      4      -1.6151      2.00000
      5       1.5818      2.00000
      6       2.1727      2.00000
      7       2.7915      2.00000
      8       3.2215      2.00000
      9       4.5062      2.00000
     10       6.7056      2.00000
     11       7.0185      2.00000
     12       7.1730      2.00000
     13       8.5393      2.00000
     14       8.9530      2.00000
     15      12.3849      2.00000
     16      17.5484      0.00000
     17      18.0435      0.00000
     18      18.1094      0.00000
     19      18.8966      0.00000
     20      20.1062      0.00000
     21      20.3746      0.00000
     22      20.9078      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1325      2.00000
      2      -4.3587      2.00000
      3      -3.9188      2.00000
      4      -1.4139      2.00000
      5       0.5514      2.00000
      6       1.3189      2.00000
      7       2.0940      2.00000
      8       2.5399      2.00000
      9       4.3760      2.00000
     10       4.6915      2.00000
     11       5.4665      2.00000
     12       6.1771      2.00000
     13       6.1816      2.00000
     14      11.1651      2.00000
     15      14.6596      2.00000
     16      14.8980      2.00000
     17      18.6696      0.00000
     18      19.8523      0.00000
     19      21.2278      0.00000
     20      22.9004      0.00000
     21      23.4263      0.00000
     22      23.4897      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3677      2.00000
      2      -5.1941      2.00000
      3      -3.8194      2.00000
      4      -2.7086      2.00000
      5      -0.0457      2.00000
      6       0.0706      2.00000
      7       2.3643      2.00000
      8       3.7916      2.00000
      9       4.6136      2.00000
     10       4.6607      2.00000
     11       5.9847      2.00000
     12       8.5542      2.00000
     13       9.0925      2.00000
     14       9.4152      2.00000
     15      13.4319      2.00000
     16      15.3413      2.00000
     17      17.2294      0.04503
     18      17.9744      0.00000
     19      21.0502      0.00000
     20      22.7334      0.00000
     21      23.3247      0.00000
     22      23.4815      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7639      2.00000
      2      -5.2110      2.00000
      3      -3.6728      2.00000
      4      -1.5639      2.00000
      5       0.2918      2.00000
      6       2.1439      2.00000
      7       4.0494      2.00000
      8       4.4601      2.00000
      9       4.6867      2.00000
     10       4.7817      2.00000
     11       7.7869      2.00000
     12       8.4670      2.00000
     13      10.0083      2.00000
     14      10.3516      2.00000
     15      13.0582      2.00000
     16      15.8079      2.00000
     17      16.4016      2.00000
     18      17.8084      0.00000
     19      18.6023      0.00000
     20      19.2968      0.00000
     21      19.4667      0.00000
     22      21.5432      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8542      2.00000
      2      -6.0183      2.00000
      3      -4.8775      2.00000
      4      -0.8348      2.00000
      5      -0.4445      2.00000
      6       1.7373      2.00000
      7       2.4214      2.00000
      8       5.4164      2.00000
      9       5.9258      2.00000
     10       6.8869      2.00000
     11       6.9953      2.00000
     12       7.4404      2.00000
     13       8.2609      2.00000
     14      10.9750      2.00000
     15      14.6698      2.00000
     16      17.6245      0.00000
     17      17.7634      0.00000
     18      18.2405      0.00000
     19      19.1883      0.00000
     20      20.7240      0.00000
     21      21.4343      0.00000
     22      22.6944      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5533      2.00000
      2      -4.8789      2.00000
      3      -2.8016      2.00000
      4      -2.4449      2.00000
      5      -1.0960      2.00000
      6       1.6100      2.00000
      7       2.0168      2.00000
      8       2.6817      2.00000
      9       4.0201      2.00000
     10       4.0609      2.00000
     11       5.4494      2.00000
     12       5.6778      2.00000
     13       8.5900      2.00000
     14       8.8183      2.00000
     15      17.0436      1.46750
     16      20.0358      0.00000
     17      20.3075      0.00000
     18      21.2225      0.00000
     19      21.3820      0.00000
     20      21.9427      0.00000
     21      22.4530      0.00000
     22      23.1081      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8788      2.00000
      2      -6.0734      2.00000
      3      -5.2662      2.00000
      4      -0.7089      2.00000
      5      -0.6004      2.00000
      6      -0.4067      2.00000
      7       1.9340      2.00000
      8       2.5578      2.00000
      9       3.2247      2.00000
     10       4.6274      2.00000
     11       7.1457      2.00000
     12       7.6069      2.00000
     13       8.0844      2.00000
     14      11.9092      2.00000
     15      15.8378      2.00000
     16      16.5392      2.00000
     17      19.5312      0.00000
     18      20.0393      0.00000
     19      20.6327      0.00000
     20      21.9717      0.00000
     21      23.4295      0.00000
     22      24.4811      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0296      2.00000
      2      -7.4841      2.00000
      3      -3.7691      2.00000
      4      -1.7550      2.00000
      5      -0.3856      2.00000
      6       0.2371      2.00000
      7       2.2525      2.00000
      8       4.1368      2.00000
      9       5.9578      2.00000
     10       8.1612      2.00000
     11       8.6774      2.00000
     12      10.2475      2.00000
     13      10.5676      2.00000
     14      12.1490      2.00000
     15      13.2947      2.00000
     16      14.8176      2.00000
     17      16.7176      2.00000
     18      16.7363      2.00000
     19      17.4095      0.00001
     20      20.0085      0.00000
     21      22.4959      0.00000
     22      22.9389      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0935      2.00000
      2      -7.2993      2.00000
      3      -3.4145      2.00000
      4      -2.8222      2.00000
      5      -0.1443      2.00000
      6      -0.0804      2.00000
      7       2.9840      2.00000
      8       5.3104      2.00000
      9       5.9129      2.00000
     10       7.1209      2.00000
     11       8.7070      2.00000
     12      10.4057      2.00000
     13      10.5220      2.00000
     14      11.0421      2.00000
     15      13.9850      2.00000
     16      14.4367      2.00000
     17      16.9241      1.97928
     18      17.5247      0.00000
     19      18.1054      0.00000
     20      19.3574      0.00000
     21      21.8603      0.00000
     22      22.9456      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6121      2.00000
      2      -6.0751      2.00000
      3      -5.5811      2.00000
      4      -1.6634      2.00000
      5      -0.8266      2.00000
      6       0.7348      2.00000
      7       2.6776      2.00000
      8       3.0895      2.00000
      9       3.3206      2.00000
     10       3.4222      2.00000
     11       7.1199      2.00000
     12       7.6072      2.00000
     13       8.6931      2.00000
     14      10.7242      2.00000
     15      15.6818      2.00000
     16      18.0906      0.00000
     17      19.5919      0.00000
     18      20.2287      0.00000
     19      20.5578      0.00000
     20      21.1585      0.00000
     21      21.6604      0.00000
     22      22.5357      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7428      2.00000
      2      -4.1944      2.00000
      3      -2.4165      2.00000
      4      -2.3999      2.00000
      5      -1.0159      2.00000
      6       0.4953      2.00000
      7       0.6327      2.00000
      8       2.5789      2.00000
      9       3.3857      2.00000
     10       5.5973      2.00000
     11       5.6989      2.00000
     12       5.7782      2.00000
     13       8.9810      2.00000
     14       9.4850      2.00000
     15      18.4824      0.00000
     16      18.8084      0.00000
     17      20.3664      0.00000
     18      20.5514      0.00000
     19      20.9934      0.00000
     20      21.9066      0.00000
     21      22.4727      0.00000
     22      23.4253      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9781      2.00000
      2      -5.9006      2.00000
      3      -4.0770      2.00000
      4      -1.5972      2.00000
      5      -1.0220      2.00000
      6       1.7400      2.00000
      7       2.8681      2.00000
      8       4.6471      2.00000
      9       5.4244      2.00000
     10       6.6789      2.00000
     11       7.2810      2.00000
     12       8.0268      2.00000
     13       8.9463      2.00000
     14      11.9867      2.00000
     15      15.5191      2.00000
     16      16.1632      2.00000
     17      18.1152      0.00000
     18      18.2157      0.00000
     19      19.7312      0.00000
     20      20.2524      0.00000
     21      21.1640      0.00000
     22      22.0613      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7664      2.00000
      2      -5.2205      2.00000
      3      -3.4332      2.00000
      4      -1.5418      2.00000
      5      -0.2491      2.00000
      6       1.5935      2.00000
      7       3.8710      2.00000
      8       4.6206      2.00000
      9       4.9782      2.00000
     10       6.0379      2.00000
     11       7.8051      2.00000
     12       8.3723      2.00000
     13      10.0396      2.00000
     14      10.1010      2.00000
     15      13.0514      2.00000
     16      15.6828      2.00000
     17      16.5572      2.00000
     18      18.2593      0.00000
     19      18.4318      0.00000
     20      18.7415      0.00000
     21      18.8156      0.00000
     22      21.6135      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3092      2.00000
      2      -5.3992      2.00000
      3      -3.4325      2.00000
      4      -3.1738      2.00000
      5       0.5638      2.00000
      6       0.7045      2.00000
      7       1.1218      2.00000
      8       3.5122      2.00000
      9       3.5446      2.00000
     10       5.9708      2.00000
     11       7.3178      2.00000
     12       8.6340      2.00000
     13       8.7246      2.00000
     14       8.7892      2.00000
     15      13.5291      2.00000
     16      15.6150      2.00000
     17      16.7354      2.00000
     18      18.1720      0.00000
     19      21.0831      0.00000
     20      21.4815      0.00000
     21      22.5337      0.00000
     22      22.7242      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2548      2.00000
      2      -3.7857      2.00000
      3      -3.4665      2.00000
      4      -1.8543      2.00000
      5      -0.1410      2.00000
      6       0.9590      2.00000
      7       1.9464      2.00000
      8       2.6005      2.00000
      9       2.9058      2.00000
     10       5.6009      2.00000
     11       6.3192      2.00000
     12       6.4073      2.00000
     13       7.8044      2.00000
     14       9.2134      2.00000
     15      14.8410      2.00000
     16      15.6930      2.00000
     17      19.5677      0.00000
     18      20.9223      0.00000
     19      21.1086      0.00000
     20      21.4652      0.00000
     21      22.5824      0.00000
     22      23.6492      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0797      2.00000
      2      -5.3021      2.00000
      3      -2.1653      2.00000
      4      -1.4667      2.00000
      5       1.2955      2.00000
      6       2.4219      2.00000
      7       2.7957      2.00000
      8       2.9968      2.00000
      9       4.7429      2.00000
     10       6.0544      2.00000
     11       6.1556      2.00000
     12       6.6880      2.00000
     13       9.6825      2.00000
     14      10.7051      2.00000
     15      13.4086      2.00000
     16      16.2452      2.00000
     17      16.2560      2.00000
     18      17.7174      0.00000
     19      19.9920      0.00000
     20      20.1569      0.00000
     21      20.7664      0.00000
     22      21.8416      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0137      2.00000
      2      -8.3883      2.00000
      3      -0.9048      2.00000
      4       1.1689      2.00000
      5       1.9040      2.00000
      6       2.2476      2.00000
      7       2.4271      2.00000
      8       3.9848      2.00000
      9       4.0357      2.00000
     10       5.3949      2.00000
     11       5.7111      2.00000
     12       6.3038      2.00000
     13       8.2690      2.00000
     14       8.9656      2.00000
     15      13.2309      2.00000
     16      18.1349      0.00000
     17      18.8356      0.00000
     18      18.9268      0.00000
     19      20.2177      0.00000
     20      20.7056      0.00000
     21      20.8850      0.00000
     22      21.4118      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0814      2.00000
      2      -6.7707      2.00000
      3      -3.2000      2.00000
      4      -0.9946      2.00000
      5      -0.6198      2.00000
      6       2.2149      2.00000
      7       2.5641      2.00000
      8       2.9850      2.00000
      9       3.2907      2.00000
     10       4.7788      2.00000
     11       4.8729      2.00000
     12       6.3269      2.00000
     13       7.9566      2.00000
     14      13.0905      2.00000
     15      14.7890      2.00000
     16      15.7701      2.00000
     17      16.9923      1.82289
     18      17.9556      0.00000
     19      21.2222      0.00000
     20      22.1601      0.00000
     21      23.5177      0.00000
     22      23.8207      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5009      2.00000
      2      -5.4203      2.00000
      3      -4.1548      2.00000
      4      -3.9517      2.00000
      5      -1.6277      2.00000
      6       0.1775      2.00000
      7       3.1374      2.00000
      8       4.1122      2.00000
      9       5.6846      2.00000
     10       6.4504      2.00000
     11       6.9932      2.00000
     12       8.3615      2.00000
     13       9.3893      2.00000
     14      11.0815      2.00000
     15      11.1984      2.00000
     16      12.7114      2.00000
     17      18.1088      0.00000
     18      19.0467      0.00000
     19      20.7925      0.00000
     20      21.5702      0.00000
     21      22.7466      0.00000
     22      22.9887      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8181      2.00000
      2      -7.9507      2.00000
      3      -3.0631      2.00000
      4      -0.6687      2.00000
      5       2.2157      2.00000
      6       2.5341      2.00000
      7       2.8464      2.00000
      8       4.7500      2.00000
      9       5.3951      2.00000
     10       5.7758      2.00000
     11       5.9019      2.00000
     12       7.6329      2.00000
     13       7.6451      2.00000
     14      11.6440      2.00000
     15      14.5338      2.00000
     16      16.3419      2.00000
     17      16.4590      2.00000
     18      17.1579      0.32093
     19      17.5481      0.00000
     20      18.5463      0.00000
     21      22.5883      0.00000
     22      23.4267      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7966      2.00000
      2      -7.4406      2.00000
      3      -5.2221      2.00000
      4      -3.0098      2.00000
      5       1.0787      2.00000
      6       3.9600      2.00000
      7       4.4836      2.00000
      8       5.4341      2.00000
      9       6.3262      2.00000
     10       6.5286      2.00000
     11       6.9499      2.00000
     12       7.0136      2.00000
     13       7.4125      2.00000
     14       9.3562      2.00000
     15      13.8947      2.00000
     16      17.4312      0.00000
     17      17.4401      0.00000
     18      18.4671      0.00000
     19      18.5961      0.00000
     20      21.8944      0.00000
     21      22.4645      0.00000
     22      23.2456      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4541      2.00000
      2      -6.5187      2.00000
      3      -2.9255      2.00000
      4      -1.6334      2.00000
      5      -0.5391      2.00000
      6      -0.3868      2.00000
      7       0.5476      2.00000
      8       1.7591      2.00000
      9       5.2031      2.00000
     10       5.2469      2.00000
     11       6.4769      2.00000
     12       6.8774      2.00000
     13      10.1070      2.00000
     14      10.8011      2.00000
     15      15.0479      2.00000
     16      17.1807      0.18851
     17      19.4193      0.00000
     18      20.4102      0.00000
     19      20.5468      0.00000
     20      22.1369      0.00000
     21      22.3973      0.00000
     22      22.8099      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3351      2.00000
      2      -5.1641      2.00000
      3      -4.4618      2.00000
      4      -3.3408      2.00000
      5      -2.7686      2.00000
      6      -2.5699      2.00000
      7       4.0231      2.00000
      8       4.5520      2.00000
      9       5.2688      2.00000
     10       5.9561      2.00000
     11       7.0716      2.00000
     12       7.0755      2.00000
     13       8.9387      2.00000
     14      12.2991      2.00000
     15      15.1796      2.00000
     16      16.8411      1.99951
     17      17.4418      0.00000
     18      18.2116      0.00000
     19      19.4866      0.00000
     20      21.2028      0.00000
     21      21.8318      0.00000
     22      21.9404      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0338      2.00000
      2      -6.7561      2.00000
      3      -6.4229      2.00000
      4      -4.2741      2.00000
      5       1.3504      2.00000
      6       2.1735      2.00000
      7       4.1079      2.00000
      8       4.7988      2.00000
      9       6.8130      2.00000
     10       7.2653      2.00000
     11       8.2150      2.00000
     12       8.2172      2.00000
     13      11.4227      2.00000
     14      12.2350      2.00000
     15      12.4716      2.00000
     16      13.7583      2.00000
     17      16.6045      2.00000
     18      16.8654      1.99833
     19      18.2009      0.00000
     20      18.9794      0.00000
     21      22.4270      0.00000
     22      22.6414      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2197      2.00000
      2      -6.2095      2.00000
      3      -6.1323      2.00000
      4      -5.1532      2.00000
      5       0.7407      2.00000
      6       3.3568      2.00000
      7       3.7993      2.00000
      8       6.0893      2.00000
      9       6.6251      2.00000
     10       7.0438      2.00000
     11       7.2563      2.00000
     12       8.7232      2.00000
     13      10.9922      2.00000
     14      11.2523      2.00000
     15      12.8313      2.00000
     16      14.2509      2.00000
     17      16.8334      1.99968
     18      17.4817      0.00000
     19      17.9433      0.00000
     20      18.5941      0.00000
     21      21.4674      0.00000
     22      22.6391      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5559      2.00000
      2      -5.5122      2.00000
      3      -5.1596      2.00000
      4      -3.3807      2.00000
      5      -3.3396      2.00000
      6      -1.7189      2.00000
      7       3.8182      2.00000
      8       5.1502      2.00000
      9       5.6246      2.00000
     10       5.8482      2.00000
     11       6.4500      2.00000
     12       8.3465      2.00000
     13       8.4415      2.00000
     14      10.5239      2.00000
     15      16.0942      2.00000
     16      17.7880      0.00000
     17      17.8392      0.00000
     18      18.6140      0.00000
     19      18.8377      0.00000
     20      19.3836      0.00000
     21      21.4405      0.00000
     22      22.0785      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0295      2.00000
      2      -5.5342      2.00000
      3      -2.3883      2.00000
      4      -1.5544      2.00000
      5      -1.5233      2.00000
      6      -0.3757      2.00000
      7       0.4520      2.00000
      8       1.3387      2.00000
      9       3.5477      2.00000
     10       6.0429      2.00000
     11       7.2585      2.00000
     12       7.2642      2.00000
     13      10.3189      2.00000
     14      11.8822      2.00000
     15      15.0036      2.00000
     16      18.4281      0.00000
     17      18.7980      0.00000
     18      20.2592      0.00000
     19      20.3545      0.00000
     20      21.1500      0.00000
     21      21.4838      0.00000
     22      21.7587      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1659      2.00000
      2      -6.8345      2.00000
      3      -4.8821      2.00000
      4      -3.5288      2.00000
      5       1.4997      2.00000
      6       2.6636      2.00000
      7       3.5522      2.00000
      8       5.6342      2.00000
      9       6.2175      2.00000
     10       6.5609      2.00000
     11       6.9372      2.00000
     12       7.9768      2.00000
     13       8.1339      2.00000
     14      10.0662      2.00000
     15      14.3053      2.00000
     16      16.4604      2.00000
     17      17.8697      0.00000
     18      18.5871      0.00000
     19      19.2062      0.00000
     20      21.2584      0.00000
     21      21.3740      0.00000
     22      23.9191      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8236      2.00000
      2      -7.9491      2.00000
      3      -2.3663      2.00000
      4      -1.7103      2.00000
      5       1.5982      2.00000
      6       2.5021      2.00000
      7       3.7359      2.00000
      8       4.8588      2.00000
      9       5.3965      2.00000
     10       5.4675      2.00000
     11       6.6643      2.00000
     12       7.3955      2.00000
     13       8.0334      2.00000
     14      11.2482      2.00000
     15      14.5802      2.00000
     16      16.3008      2.00000
     17      17.1829      0.17810
     18      17.3501      0.00021
     19      17.3876      0.00002
     20      18.8916      0.00000
     21      20.0189      0.00000
     22      21.4479      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3202      2.00000
      2      -5.7400      2.00000
      3      -4.8093      2.00000
      4      -2.8524      2.00000
      5      -1.1567      2.00000
      6      -0.9076      2.00000
      7       2.6247      2.00000
      8       5.6532      2.00000
      9       5.7162      2.00000
     10       6.0416      2.00000
     11       7.5042      2.00000
     12       8.0500      2.00000
     13       9.4229      2.00000
     14       9.8087      2.00000
     15      11.2282      2.00000
     16      14.0454      2.00000
     17      19.0697      0.00000
     18      19.2623      0.00000
     19      19.3897      0.00000
     20      20.6706      0.00000
     21      20.7996      0.00000
     22      21.8829      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4530      2.00000
      2      -6.1353      2.00000
      3      -2.7828      2.00000
      4      -1.7503      2.00000
      5       0.0353      2.00000
      6       0.8160      2.00000
      7       1.8734      2.00000
      8       3.3933      2.00000
      9       3.8366      2.00000
     10       4.2498      2.00000
     11       4.7400      2.00000
     12       7.8878      2.00000
     13       9.4101      2.00000
     14      10.0178      2.00000
     15      15.5479      2.00000
     16      17.6215      0.00000
     17      18.1122      0.00000
     18      18.5763      0.00000
     19      20.4192      0.00000
     20      20.9008      0.00000
     21      21.8405      0.00000
     22      22.9912      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1965      2.00000
      2      -8.0839      2.00000
      3      -0.4910      2.00000
      4       0.6258      2.00000
      5       1.6528      2.00000
      6       1.7585      2.00000
      7       2.9881      2.00000
      8       4.1052      2.00000
      9       4.2088      2.00000
     10       4.7048      2.00000
     11       4.7258      2.00000
     12       7.4433      2.00000
     13       7.5374      2.00000
     14      10.8475      2.00000
     15      14.7450      2.00000
     16      15.9095      2.00000
     17      18.0448      0.00000
     18      18.2825      0.00000
     19      20.0253      0.00000
     20      20.7635      0.00000
     21      21.7940      0.00000
     22      22.8600      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
  9.238  12.263   0.001   0.001   0.000  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.001   0.001  -0.004  -0.002  -0.002
  0.001   0.001  -3.478   0.000  -0.000   6.802  -0.001  -0.000
  0.001   0.001   0.000  -3.470  -0.002  -0.001   6.789   0.003
  0.000   0.001  -0.000  -0.002  -3.477  -0.000   0.003   6.801
 -0.003  -0.004   6.802  -0.001  -0.000 -15.389   0.002   0.001
 -0.001  -0.002  -0.001   6.789   0.003   0.002 -15.364  -0.007
 -0.001  -0.002  -0.000   0.003   6.801   0.001  -0.007 -15.386
 total augmentation occupancy for first ion, spin component:           1
  8.850  -4.229  -0.045  -0.052  -0.077   0.002  -0.003  -0.006
 -4.229   2.211   0.014   0.025   0.040  -0.005  -0.000   0.001
 -0.045   0.014   1.734   0.070   0.033   0.165   0.011   0.004
 -0.052   0.025   0.070   1.489  -0.001   0.011   0.098   0.007
 -0.077   0.040   0.033  -0.001   1.788   0.004   0.007   0.171
  0.002  -0.005   0.165   0.011   0.004   0.019   0.001   0.000
 -0.003  -0.000   0.011   0.098   0.007   0.001   0.012   0.001
 -0.006   0.001   0.004   0.007   0.171   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0929: real time    0.0929
    FORLOC:  cpu time    0.0035: real time    0.0035
    FORNL :  cpu time    0.2111: real time    0.2112
    STRESS:  cpu time    0.4360: real time    0.4362
    FORCOR:  cpu time    0.0469: real time    0.0470
    FORHAR:  cpu time    0.0130: real time    0.0130
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -480.95510  -466.28634  -595.57331    -8.83693    -9.52457    42.12172
  Hartree    18.90094    26.92256    24.81769    -5.30919    -8.87503     8.37283
  E(xc)    -126.78667  -126.74303  -126.87032    -0.00425    -0.16760     0.22602
  Local     -35.56671   -56.77051    50.47705    13.72263    17.28339   -43.80132
  n-local   -24.74077   -24.57127   -37.67574     0.36721     2.12133     1.10683
  augment    -3.30242    -3.30416    -3.06082    -0.00840    -0.00817    -0.05156
  Kinetic   517.66021   517.58772   626.92349    -3.23154   -15.98665   -13.73392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.74326    16.36875    88.57181    -3.30047   -15.15730    -5.75940
  in kB     671.85149   745.92521  4036.22361  -150.40266  -690.71922  -262.45645
  external pressure =     1818.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.999E+00 0.445E+01 0.514E+00   -.140E+01 -.541E+01 -.955E+00   0.323E+00 0.977E+00 0.437E+00   -.312E-04 0.428E-04 -.270E-04
   -.999E+00 -.445E+01 -.514E+00   0.140E+01 0.541E+01 0.955E+00   -.323E+00 -.977E+00 -.437E+00   0.312E-04 -.428E-04 0.270E-04
   0.999E+00 0.445E+01 0.514E+00   -.140E+01 -.541E+01 -.955E+00   0.323E+00 0.977E+00 0.437E+00   -.312E-04 0.428E-04 -.270E-04
   -.999E+00 -.445E+01 -.514E+00   0.140E+01 0.541E+01 0.955E+00   -.323E+00 -.977E+00 -.437E+00   0.312E-04 -.428E-04 0.270E-04
   0.999E+00 0.445E+01 0.514E+00   -.140E+01 -.541E+01 -.955E+00   0.323E+00 0.977E+00 0.437E+00   -.312E-04 0.428E-04 -.270E-04
   -.999E+00 -.445E+01 -.514E+00   0.140E+01 0.541E+01 0.955E+00   -.323E+00 -.977E+00 -.437E+00   0.312E-04 -.428E-04 0.270E-04
   0.999E+00 0.445E+01 0.514E+00   -.140E+01 -.541E+01 -.955E+00   0.323E+00 0.977E+00 0.437E+00   -.312E-04 0.428E-04 -.270E-04
   -.999E+00 -.445E+01 -.514E+00   0.140E+01 0.541E+01 0.955E+00   -.323E+00 -.977E+00 -.437E+00   0.312E-04 -.428E-04 0.270E-04
 -----------------------------------------------------------------------------------------------
   0.876E-12 0.238E-11 0.418E-11   0.711E-14 0.266E-14 0.866E-14   -.222E-15 0.000E+00 -.500E-15   0.311E-14 -.136E-13 -.102E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80815     -2.03280     -1.50054        -0.077515      0.014754     -0.004207
      2.18270     -2.49537     -1.59741         0.077515     -0.014754      0.004207
      2.08940     -0.64028      0.42018        -0.077515      0.014754     -0.004207
      3.46396     -1.10284      0.32330         0.077515     -0.014754      0.004207
      1.64185      0.25221     -1.11158        -0.077515      0.014754     -0.004207
      3.01640     -0.21035     -1.20845         0.077515     -0.014754      0.004207
      3.27346     -1.63754     -1.35392        -0.077515      0.014754     -0.004207
      4.64802     -2.10011     -1.45079         0.077515     -0.014754      0.004207
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.23564859 eV

  energy  without entropy=      -50.23057703  energy(sigma->0) =      -50.23311281
 
 d Force = 0.2991760E-02[ 0.892E-03, 0.509E-02]  d Energy = 0.2999344E-02-0.758E-05
 d Force =-0.8342944E-01[-0.891E-01,-0.778E-01]  d Ewald  =-0.8340845E-01-0.210E-04


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


    POTLOK:  cpu time    0.0496: real time    0.0496


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




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


    WAVPRE:  cpu time    0.0094: real time    0.0094
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0414: real time    0.0414
     LOOP+:  cpu time    6.3130: real time    6.3169


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0441
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.9727: real time    0.9732
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0874: real time    0.0874
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1130: real time    1.1134

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.9586717E-04  (-0.7457385E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7924675 magnetization 

 Broyden mixing:
  rms(total) = 0.20946E-02    rms(broyden)= 0.20937E-02
  rms(prec ) = 0.40150E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.79317436
  -Hartree energ DENC   =       -70.65181809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55238170
  PAW double counting   =      3718.59114769    -3724.25882516
  entropy T*S    EENTRO =        -0.00503056
  eigenvalues    EBANDS =       123.59349498
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23574450 eV

  energy without entropy =      -50.23071394  energy(sigma->0) =      -50.23322922


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0438
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0653: real time    1.0657
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0873: real time    0.0873
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2050: real time    1.2055

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.1690871E-05  (-0.1024669E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7924629 magnetization 

 Broyden mixing:
  rms(total) = 0.12672E-02    rms(broyden)= 0.12671E-02
  rms(prec ) = 0.24266E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9906
  1.9906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.79317436
  -Hartree energ DENC   =       -70.65335503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55246637
  PAW double counting   =      3718.59483845    -3724.26255186
  entropy T*S    EENTRO =        -0.00503779
  eigenvalues    EBANDS =       123.59498872
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23574619 eV

  energy without entropy =      -50.23070840  energy(sigma->0) =      -50.23322730


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0444
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0154: real time    1.0155
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0874: real time    0.0874
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1557: real time    1.1559

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.3684345E-05  (-0.9016421E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7924587 magnetization 

 Broyden mixing:
  rms(total) = 0.14452E-03    rms(broyden)= 0.14439E-03
  rms(prec ) = 0.30541E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5858
  1.0678  2.1038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.79317436
  -Hartree energ DENC   =       -70.65474989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55252843
  PAW double counting   =      3718.74240371    -3724.41014594
  entropy T*S    EENTRO =        -0.00504709
  eigenvalues    EBANDS =       123.59636334
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23574251 eV

  energy without entropy =      -50.23069542  energy(sigma->0) =      -50.23321896


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0444
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.6709: real time    0.6710
       DOS:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.7230: real time    0.7231

 eigenvalue-minimisations  :   866
 total energy-change (2. order) :-0.3080936E-07  (-0.9969664E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7924587 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.79317436
  -Hartree energ DENC   =       -70.65435808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55250349
  PAW double counting   =      3718.74618090    -3724.41391415
  entropy T*S    EENTRO =        -0.00504603
  eigenvalues    EBANDS =       123.59598639
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23574254 eV

  energy without entropy =      -50.23069651  energy(sigma->0) =      -50.23321952


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9750       2 -41.9750       3 -41.9750       4 -41.9750       5 -41.9750
       6 -41.9750       7 -41.9750       8 -41.9750
 
 
 
 E-fermi :  17.0889     XC(G=0): -14.8054     alpha+bet :-22.8049

 Fermi energy:        17.0888710522

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0193      2.00000
      2      -5.7165      2.00000
      3      -1.6754      2.00000
      4      -1.6153      2.00000
      5       1.5814      2.00000
      6       2.1688      2.00000
      7       2.7956      2.00000
      8       3.2210      2.00000
      9       4.5098      2.00000
     10       6.7041      2.00000
     11       7.0172      2.00000
     12       7.1806      2.00000
     13       8.5315      2.00000
     14       8.9539      2.00000
     15      12.3870      2.00000
     16      17.5496      0.00000
     17      18.0465      0.00000
     18      18.1060      0.00000
     19      18.8886      0.00000
     20      20.1128      0.00000
     21      20.3781      0.00000
     22      20.9165      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1328      2.00000
      2      -4.3604      2.00000
      3      -3.9199      2.00000
      4      -1.4132      2.00000
      5       0.5489      2.00000
      6       1.3197      2.00000
      7       2.0976      2.00000
      8       2.5388      2.00000
      9       4.3833      2.00000
     10       4.6962      2.00000
     11       5.4646      2.00000
     12       6.1692      2.00000
     13       6.1783      2.00000
     14      11.1598      2.00000
     15      14.6635      2.00000
     16      14.8977      2.00000
     17      18.6692      0.00000
     18      19.8417      0.00000
     19      21.2274      0.00000
     20      22.9015      0.00000
     21      23.4367      0.00000
     22      23.4970      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3683      2.00000
      2      -5.1949      2.00000
      3      -3.8204      2.00000
      4      -2.7085      2.00000
      5      -0.0443      2.00000
      6       0.0663      2.00000
      7       2.3695      2.00000
      8       3.7958      2.00000
      9       4.6123      2.00000
     10       4.6558      2.00000
     11       5.9888      2.00000
     12       8.5539      2.00000
     13       9.0921      2.00000
     14       9.4094      2.00000
     15      13.4296      2.00000
     16      15.3423      2.00000
     17      17.2290      0.04744
     18      17.9707      0.00000
     19      21.0559      0.00000
     20      22.7244      0.00000
     21      23.3226      0.00000
     22      23.4998      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7643      2.00000
      2      -5.2111      2.00000
      3      -3.6730      2.00000
      4      -1.5676      2.00000
      5       0.2880      2.00000
      6       2.1486      2.00000
      7       4.0495      2.00000
      8       4.4597      2.00000
      9       4.6851      2.00000
     10       4.7864      2.00000
     11       7.7907      2.00000
     12       8.4622      2.00000
     13      10.0102      2.00000
     14      10.3475      2.00000
     15      13.0618      2.00000
     16      15.8092      2.00000
     17      16.4047      2.00000
     18      17.8049      0.00000
     19      18.6015      0.00000
     20      19.2966      0.00000
     21      19.4686      0.00000
     22      21.5373      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8545      2.00000
      2      -6.0186      2.00000
      3      -4.8779      2.00000
      4      -0.8383      2.00000
      5      -0.4452      2.00000
      6       1.7409      2.00000
      7       2.4182      2.00000
      8       5.4129      2.00000
      9       5.9331      2.00000
     10       6.8939      2.00000
     11       6.9973      2.00000
     12       7.4324      2.00000
     13       8.2548      2.00000
     14      10.9801      2.00000
     15      14.6717      2.00000
     16      17.6192      0.00000
     17      17.7610      0.00000
     18      18.2428      0.00000
     19      19.1844      0.00000
     20      20.7281      0.00000
     21      21.4435      0.00000
     22      22.6946      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5536      2.00000
      2      -4.8810      2.00000
      3      -2.7990      2.00000
      4      -2.4454      2.00000
      5      -1.0974      2.00000
      6       1.6090      2.00000
      7       2.0221      2.00000
      8       2.6803      2.00000
      9       4.0142      2.00000
     10       4.0608      2.00000
     11       5.4471      2.00000
     12       5.6774      2.00000
     13       8.5918      2.00000
     14       8.8211      2.00000
     15      17.0450      1.46526
     16      20.0315      0.00000
     17      20.3074      0.00000
     18      21.2319      0.00000
     19      21.3799      0.00000
     20      21.9377      0.00000
     21      22.4417      0.00000
     22      23.1228      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8792      2.00000
      2      -6.0740      2.00000
      3      -5.2672      2.00000
      4      -0.7083      2.00000
      5      -0.5967      2.00000
      6      -0.4054      2.00000
      7       1.9305      2.00000
      8       2.5512      2.00000
      9       3.2246      2.00000
     10       4.6258      2.00000
     11       7.1409      2.00000
     12       7.6137      2.00000
     13       8.0906      2.00000
     14      11.9068      2.00000
     15      15.8364      2.00000
     16      16.5398      2.00000
     17      19.5285      0.00000
     18      20.0454      0.00000
     19      20.6296      0.00000
     20      21.9749      0.00000
     21      23.4240      0.00000
     22      24.4889      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0300      2.00000
      2      -7.4843      2.00000
      3      -3.7689      2.00000
      4      -1.7571      2.00000
      5      -0.3850      2.00000
      6       0.2324      2.00000
      7       2.2534      2.00000
      8       4.1376      2.00000
      9       5.9624      2.00000
     10       8.1597      2.00000
     11       8.6822      2.00000
     12      10.2423      2.00000
     13      10.5683      2.00000
     14      12.1488      2.00000
     15      13.2922      2.00000
     16      14.8153      2.00000
     17      16.7187      2.00000
     18      16.7397      2.00000
     19      17.4141      0.00000
     20      20.0064      0.00000
     21      22.4872      0.00000
     22      22.9487      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0938      2.00000
      2      -7.2996      2.00000
      3      -3.4152      2.00000
      4      -2.8229      2.00000
      5      -0.1473      2.00000
      6      -0.0810      2.00000
      7       2.9843      2.00000
      8       5.3164      2.00000
      9       5.9172      2.00000
     10       7.1136      2.00000
     11       8.7093      2.00000
     12      10.4055      2.00000
     13      10.5193      2.00000
     14      11.0410      2.00000
     15      13.9841      2.00000
     16      14.4370      2.00000
     17      16.9274      1.97757
     18      17.5282      0.00000
     19      18.1027      0.00000
     20      19.3561      0.00000
     21      21.8621      0.00000
     22      22.9484      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6125      2.00000
      2      -6.0756      2.00000
      3      -5.5824      2.00000
      4      -1.6611      2.00000
      5      -0.8282      2.00000
      6       0.7387      2.00000
      7       2.6751      2.00000
      8       3.0849      2.00000
      9       3.3196      2.00000
     10       3.4203      2.00000
     11       7.1255      2.00000
     12       7.6091      2.00000
     13       8.6906      2.00000
     14      10.7233      2.00000
     15      15.6806      2.00000
     16      18.0925      0.00000
     17      19.5943      0.00000
     18      20.2278      0.00000
     19      20.5583      0.00000
     20      21.1558      0.00000
     21      21.6585      0.00000
     22      22.5356      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7432      2.00000
      2      -4.1967      2.00000
      3      -2.4130      2.00000
      4      -2.4007      2.00000
      5      -1.0169      2.00000
      6       0.4936      2.00000
      7       0.6346      2.00000
      8       2.5803      2.00000
      9       3.3824      2.00000
     10       5.5909      2.00000
     11       5.7016      2.00000
     12       5.7760      2.00000
     13       8.9823      2.00000
     14       9.4917      2.00000
     15      18.4816      0.00000
     16      18.8057      0.00000
     17      20.3687      0.00000
     18      20.5510      0.00000
     19      20.9866      0.00000
     20      21.9069      0.00000
     21      22.4786      0.00000
     22      23.4189      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9784      2.00000
      2      -5.9011      2.00000
      3      -4.0774      2.00000
      4      -1.6002      2.00000
      5      -1.0213      2.00000
      6       1.7434      2.00000
      7       2.8617      2.00000
      8       4.6488      2.00000
      9       5.4217      2.00000
     10       6.6807      2.00000
     11       7.2898      2.00000
     12       8.0227      2.00000
     13       8.9443      2.00000
     14      11.9905      2.00000
     15      15.5145      2.00000
     16      16.1668      2.00000
     17      18.1164      0.00000
     18      18.2131      0.00000
     19      19.7338      0.00000
     20      20.2495      0.00000
     21      21.1530      0.00000
     22      22.0686      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7667      2.00000
      2      -5.2212      2.00000
      3      -3.4335      2.00000
      4      -1.5448      2.00000
      5      -0.2518      2.00000
      6       1.5964      2.00000
      7       3.8723      2.00000
      8       4.6252      2.00000
      9       4.9762      2.00000
     10       6.0377      2.00000
     11       7.8021      2.00000
     12       8.3774      2.00000
     13      10.0346      2.00000
     14      10.0999      2.00000
     15      13.0537      2.00000
     16      15.6829      2.00000
     17      16.5608      2.00000
     18      18.2607      0.00000
     19      18.4337      0.00000
     20      18.7418      0.00000
     21      18.8078      0.00000
     22      21.6174      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3097      2.00000
      2      -5.4003      2.00000
      3      -3.4333      2.00000
      4      -3.1753      2.00000
      5       0.5616      2.00000
      6       0.7078      2.00000
      7       1.1248      2.00000
      8       3.5162      2.00000
      9       3.5407      2.00000
     10       5.9675      2.00000
     11       7.3273      2.00000
     12       8.6333      2.00000
     13       8.7242      2.00000
     14       8.7792      2.00000
     15      13.5273      2.00000
     16      15.6167      2.00000
     17      16.7316      2.00000
     18      18.1660      0.00000
     19      21.0869      0.00000
     20      21.4914      0.00000
     21      22.5308      0.00000
     22      22.7247      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2552      2.00000
      2      -3.7866      2.00000
      3      -3.4676      2.00000
      4      -1.8549      2.00000
      5      -0.1439      2.00000
      6       0.9602      2.00000
      7       1.9481      2.00000
      8       2.6007      2.00000
      9       2.9085      2.00000
     10       5.6063      2.00000
     11       6.3195      2.00000
     12       6.4073      2.00000
     13       7.8010      2.00000
     14       9.2040      2.00000
     15      14.8410      2.00000
     16      15.6941      2.00000
     17      19.5672      0.00000
     18      20.9290      0.00000
     19      21.1069      0.00000
     20      21.4612      0.00000
     21      22.5748      0.00000
     22      23.6543      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0801      2.00000
      2      -5.3023      2.00000
      3      -2.1687      2.00000
      4      -1.4672      2.00000
      5       1.2952      2.00000
      6       2.4187      2.00000
      7       2.7979      2.00000
      8       3.0008      2.00000
      9       4.7398      2.00000
     10       6.0571      2.00000
     11       6.1539      2.00000
     12       6.6904      2.00000
     13       9.6795      2.00000
     14      10.7095      2.00000
     15      13.4098      2.00000
     16      16.2469      2.00000
     17      16.2497      2.00000
     18      17.7203      0.00000
     19      19.9824      0.00000
     20      20.1641      0.00000
     21      20.7702      0.00000
     22      21.8505      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0141      2.00000
      2      -8.3889      2.00000
      3      -0.9047      2.00000
      4       1.1668      2.00000
      5       1.9006      2.00000
      6       2.2457      2.00000
      7       2.4257      2.00000
      8       3.9875      2.00000
      9       4.0398      2.00000
     10       5.3948      2.00000
     11       5.7121      2.00000
     12       6.3039      2.00000
     13       8.2676      2.00000
     14       8.9660      2.00000
     15      13.2309      2.00000
     16      18.1319      0.00000
     17      18.8408      0.00000
     18      18.9307      0.00000
     19      20.2125      0.00000
     20      20.7106      0.00000
     21      20.8879      0.00000
     22      21.4317      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0818      2.00000
      2      -6.7718      2.00000
      3      -3.2016      2.00000
      4      -0.9957      2.00000
      5      -0.6185      2.00000
      6       2.2171      2.00000
      7       2.5666      2.00000
      8       2.9881      2.00000
      9       3.2907      2.00000
     10       4.7766      2.00000
     11       4.8722      2.00000
     12       6.3237      2.00000
     13       7.9517      2.00000
     14      13.0898      2.00000
     15      14.7885      2.00000
     16      15.7695      2.00000
     17      16.9911      1.83333
     18      17.9539      0.00000
     19      21.2253      0.00000
     20      22.1694      0.00000
     21      23.5153      0.00000
     22      23.8200      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5017      2.00000
      2      -5.4206      2.00000
      3      -4.1558      2.00000
      4      -3.9539      2.00000
      5      -1.6253      2.00000
      6       0.1799      2.00000
      7       3.1352      2.00000
      8       4.1144      2.00000
      9       5.6866      2.00000
     10       6.4488      2.00000
     11       6.9916      2.00000
     12       8.3584      2.00000
     13       9.3889      2.00000
     14      11.0819      2.00000
     15      11.1948      2.00000
     16      12.7120      2.00000
     17      18.1060      0.00000
     18      19.0460      0.00000
     19      20.8011      0.00000
     20      21.5675      0.00000
     21      22.7404      0.00000
     22      23.0014      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8186      2.00000
      2      -7.9511      2.00000
      3      -3.0634      2.00000
      4      -0.6707      2.00000
      5       2.2182      2.00000
      6       2.5293      2.00000
      7       2.8454      2.00000
      8       4.7494      2.00000
      9       5.3978      2.00000
     10       5.7816      2.00000
     11       5.9008      2.00000
     12       7.6346      2.00000
     13       7.6375      2.00000
     14      11.6488      2.00000
     15      14.5370      2.00000
     16      16.3355      2.00000
     17      16.4610      2.00000
     18      17.1611      0.30716
     19      17.5464      0.00000
     20      18.5512      0.00000
     21      22.5976      0.00000
     22      23.4381      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7970      2.00000
      2      -7.4410      2.00000
      3      -5.2223      2.00000
      4      -3.0109      2.00000
      5       1.0778      2.00000
      6       3.9623      2.00000
      7       4.4843      2.00000
      8       5.4313      2.00000
      9       6.3234      2.00000
     10       6.5288      2.00000
     11       6.9520      2.00000
     12       7.0160      2.00000
     13       7.4024      2.00000
     14       9.3644      2.00000
     15      13.8969      2.00000
     16      17.4275      0.00000
     17      17.4382      0.00000
     18      18.4687      0.00000
     19      18.5982      0.00000
     20      21.9029      0.00000
     21      22.4807      0.00000
     22      23.2448      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4545      2.00000
      2      -6.5199      2.00000
      3      -2.9239      2.00000
      4      -1.6337      2.00000
      5      -0.5416      2.00000
      6      -0.3849      2.00000
      7       0.5469      2.00000
      8       1.7588      2.00000
      9       5.2020      2.00000
     10       5.2440      2.00000
     11       6.4812      2.00000
     12       6.8772      2.00000
     13      10.1045      2.00000
     14      10.7977      2.00000
     15      15.0496      2.00000
     16      17.1798      0.19829
     17      19.4396      0.00000
     18      20.4092      0.00000
     19      20.5331      0.00000
     20      22.1257      0.00000
     21      22.3971      0.00000
     22      22.8076      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3360      2.00000
      2      -5.1651      2.00000
      3      -4.4641      2.00000
      4      -3.3410      2.00000
      5      -2.7653      2.00000
      6      -2.5687      2.00000
      7       4.0227      2.00000
      8       4.5499      2.00000
      9       5.2655      2.00000
     10       5.9500      2.00000
     11       7.0704      2.00000
     12       7.0803      2.00000
     13       8.9456      2.00000
     14      12.2967      2.00000
     15      15.1799      2.00000
     16      16.8397      1.99958
     17      17.4375      0.00000
     18      18.2119      0.00000
     19      19.4982      0.00000
     20      21.1910      0.00000
     21      21.8298      0.00000
     22      21.9438      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0344      2.00000
      2      -6.7564      2.00000
      3      -6.4232      2.00000
      4      -4.2750      2.00000
      5       1.3515      2.00000
      6       2.1734      2.00000
      7       4.1013      2.00000
      8       4.7982      2.00000
      9       6.8194      2.00000
     10       7.2640      2.00000
     11       8.2140      2.00000
     12       8.2193      2.00000
     13      11.4237      2.00000
     14      12.2312      2.00000
     15      12.4689      2.00000
     16      13.7595      2.00000
     17      16.6077      2.00000
     18      16.8681      1.99821
     19      18.2090      0.00000
     20      18.9774      0.00000
     21      22.4150      0.00000
     22      22.6422      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2200      2.00000
      2      -6.2100      2.00000
      3      -6.1332      2.00000
      4      -5.1536      2.00000
      5       0.7405      2.00000
      6       3.3593      2.00000
      7       3.7960      2.00000
      8       6.0885      2.00000
      9       6.6301      2.00000
     10       7.0410      2.00000
     11       7.2513      2.00000
     12       8.7278      2.00000
     13      10.9906      2.00000
     14      11.2489      2.00000
     15      12.8321      2.00000
     16      14.2515      2.00000
     17      16.8364      1.99964
     18      17.4833      0.00000
     19      17.9455      0.00000
     20      18.6010      0.00000
     21      21.4585      0.00000
     22      22.6435      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5578      2.00000
      2      -5.5130      2.00000
      3      -5.1600      2.00000
      4      -3.3821      2.00000
      5      -3.3372      2.00000
      6      -1.7168      2.00000
      7       3.8161      2.00000
      8       5.1474      2.00000
      9       5.6249      2.00000
     10       5.8500      2.00000
     11       6.4484      2.00000
     12       8.3443      2.00000
     13       8.4430      2.00000
     14      10.5241      2.00000
     15      16.0925      2.00000
     16      17.7878      0.00000
     17      17.8380      0.00000
     18      18.6299      0.00000
     19      18.8376      0.00000
     20      19.3711      0.00000
     21      21.4375      0.00000
     22      22.0804      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0301      2.00000
      2      -5.5352      2.00000
      3      -2.3865      2.00000
      4      -1.5532      2.00000
      5      -1.5247      2.00000
      6      -0.3766      2.00000
      7       0.4523      2.00000
      8       1.3367      2.00000
      9       3.5459      2.00000
     10       6.0468      2.00000
     11       7.2556      2.00000
     12       7.2627      2.00000
     13      10.3204      2.00000
     14      11.8810      2.00000
     15      15.0022      2.00000
     16      18.4362      0.00000
     17      18.7975      0.00000
     18      20.2547      0.00000
     19      20.3510      0.00000
     20      21.1489      0.00000
     21      21.4809      0.00000
     22      21.7589      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1662      2.00000
      2      -6.8351      2.00000
      3      -4.8828      2.00000
      4      -3.5288      2.00000
      5       1.4985      2.00000
      6       2.6640      2.00000
      7       3.5537      2.00000
      8       5.6268      2.00000
      9       6.2147      2.00000
     10       6.5603      2.00000
     11       6.9376      2.00000
     12       7.9759      2.00000
     13       8.1444      2.00000
     14      10.0651      2.00000
     15      14.3063      2.00000
     16      16.4632      2.00000
     17      17.8677      0.00000
     18      18.5868      0.00000
     19      19.2098      0.00000
     20      21.2551      0.00000
     21      21.3744      0.00000
     22      23.9217      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8240      2.00000
      2      -7.9498      2.00000
      3      -2.3670      2.00000
      4      -1.7110      2.00000
      5       1.5983      2.00000
      6       2.4984      2.00000
      7       3.7393      2.00000
      8       4.8580      2.00000
      9       5.4018      2.00000
     10       5.4657      2.00000
     11       6.6567      2.00000
     12       7.4035      2.00000
     13       8.0278      2.00000
     14      11.2522      2.00000
     15      14.5767      2.00000
     16      16.2999      2.00000
     17      17.1851      0.17333
     18      17.3543      0.00017
     19      17.3896      0.00002
     20      18.8966      0.00000
     21      20.0218      0.00000
     22      21.4398      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3205      2.00000
      2      -5.7413      2.00000
      3      -4.8109      2.00000
      4      -2.8548      2.00000
      5      -1.1530      2.00000
      6      -0.9053      2.00000
      7       2.6254      2.00000
      8       5.6555      2.00000
      9       5.7167      2.00000
     10       6.0390      2.00000
     11       7.5015      2.00000
     12       8.0478      2.00000
     13       9.4212      2.00000
     14       9.8079      2.00000
     15      11.2262      2.00000
     16      14.0472      2.00000
     17      19.0669      0.00000
     18      19.2608      0.00000
     19      19.3838      0.00000
     20      20.6723      0.00000
     21      20.8107      0.00000
     22      21.8816      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4537      2.00000
      2      -6.1358      2.00000
      3      -2.7836      2.00000
      4      -1.7528      2.00000
      5       0.0361      2.00000
      6       0.8176      2.00000
      7       1.8762      2.00000
      8       3.3921      2.00000
      9       3.8354      2.00000
     10       4.2523      2.00000
     11       4.7414      2.00000
     12       7.8857      2.00000
     13       9.4021      2.00000
     14      10.0182      2.00000
     15      15.5478      2.00000
     16      17.6215      0.00000
     17      18.1095      0.00000
     18      18.5744      0.00000
     19      20.4197      0.00000
     20      20.9194      0.00000
     21      21.8386      0.00000
     22      22.9808      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1970      2.00000
      2      -8.0844      2.00000
      3      -0.4919      2.00000
      4       0.6263      2.00000
      5       1.6521      2.00000
      6       1.7547      2.00000
      7       2.9848      2.00000
      8       4.1056      2.00000
      9       4.2133      2.00000
     10       4.7045      2.00000
     11       4.7272      2.00000
     12       7.4429      2.00000
     13       7.5372      2.00000
     14      10.8519      2.00000
     15      14.7397      2.00000
     16      15.9088      2.00000
     17      18.0484      0.00000
     18      18.2872      0.00000
     19      20.0309      0.00000
     20      20.7699      0.00000
     21      21.7985      0.00000
     22      22.8492      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
  9.238  12.263   0.001   0.001   0.000  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.001   0.001  -0.004  -0.002  -0.002
  0.001   0.001  -3.478   0.000  -0.000   6.802  -0.001  -0.000
  0.001   0.001   0.000  -3.470  -0.002  -0.001   6.789   0.003
  0.000   0.001  -0.000  -0.002  -3.477  -0.000   0.003   6.801
 -0.003  -0.004   6.802  -0.001  -0.000 -15.389   0.002   0.001
 -0.001  -0.002  -0.001   6.789   0.003   0.002 -15.364  -0.007
 -0.001  -0.002  -0.000   0.003   6.801   0.001  -0.007 -15.386
 total augmentation occupancy for first ion, spin component:           1
  8.850  -4.230  -0.043  -0.051  -0.078   0.003  -0.003  -0.006
 -4.230   2.211   0.013   0.024   0.041  -0.005  -0.000   0.001
 -0.043   0.013   1.736   0.070   0.033   0.165   0.011   0.004
 -0.051   0.024   0.070   1.489  -0.001   0.011   0.098   0.007
 -0.078   0.041   0.033  -0.001   1.787   0.004   0.007   0.171
  0.003  -0.005   0.165   0.011   0.004   0.019   0.001   0.000
 -0.003  -0.000   0.011   0.098   0.007   0.001   0.012   0.001
 -0.006   0.001   0.004   0.007   0.171   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0877: real time    0.0877
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.2156: real time    0.2156
    STRESS:  cpu time    0.4450: real time    0.4451
    FORCOR:  cpu time    0.0439: real time    0.0439
    FORHAR:  cpu time    0.0120: real time    0.0120
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -481.70385  -465.54267  -595.54904    -8.98271    -9.45880    42.07245
  Hartree    18.80774    27.01129    24.83515    -5.33513    -8.85926     8.37035
  E(xc)    -126.78896  -126.74222  -126.87086    -0.00455    -0.16748     0.22574
  Local     -34.86548   -57.47055    50.44462    13.86431    17.20793   -43.75952
  n-local   -24.74679   -24.56643   -37.67895     0.36451     2.12008     1.10423
  augment    -3.30146    -3.30532    -3.06100    -0.00818    -0.00823    -0.05147
  Kinetic   517.72648   517.50503   626.95432    -3.22325   -15.97754   -13.70362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.66147    16.42291    88.60802    -3.32499   -15.14330    -5.74184
  in kB     668.12407   748.39337  4037.87359  -151.52011  -690.08147  -261.65597
  external pressure =     1818.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.960E+00 0.456E+01 0.558E+00   -.135E+01 -.554E+01 -.101E+01   0.327E+00 0.959E+00 0.441E+00   -.321E-04 0.170E-03 0.151E-03
   -.960E+00 -.456E+01 -.558E+00   0.135E+01 0.554E+01 0.101E+01   -.327E+00 -.959E+00 -.441E+00   0.321E-04 -.170E-03 -.151E-03
   0.960E+00 0.456E+01 0.558E+00   -.135E+01 -.554E+01 -.101E+01   0.327E+00 0.959E+00 0.441E+00   -.321E-04 0.170E-03 0.151E-03
   -.960E+00 -.456E+01 -.558E+00   0.135E+01 0.554E+01 0.101E+01   -.327E+00 -.959E+00 -.441E+00   0.321E-04 -.170E-03 -.151E-03
   0.960E+00 0.456E+01 0.558E+00   -.135E+01 -.554E+01 -.101E+01   0.327E+00 0.959E+00 0.441E+00   -.321E-04 0.170E-03 0.151E-03
   -.960E+00 -.456E+01 -.558E+00   0.135E+01 0.554E+01 0.101E+01   -.327E+00 -.959E+00 -.441E+00   0.321E-04 -.170E-03 -.151E-03
   0.960E+00 0.456E+01 0.558E+00   -.135E+01 -.554E+01 -.101E+01   0.327E+00 0.959E+00 0.441E+00   -.321E-04 0.170E-03 0.151E-03
   -.960E+00 -.456E+01 -.558E+00   0.135E+01 0.554E+01 0.101E+01   -.327E+00 -.959E+00 -.441E+00   0.321E-04 -.170E-03 -.151E-03
 -----------------------------------------------------------------------------------------------
   0.109E-11 -.202E-11 -.174E-11   0.799E-14 -.888E-15 0.977E-14   -.167E-15 -.333E-15 0.555E-16   0.221E-13 0.767E-13 0.779E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80796     -2.03227     -1.50081        -0.066703     -0.029137     -0.009786
      2.18289     -2.49590     -1.59714         0.066703      0.029137      0.009786
      2.08921     -0.63975      0.41991        -0.066703     -0.029137     -0.009786
      3.46415     -1.10338      0.32357         0.066703      0.029137      0.009786
      1.64166      0.25275     -1.11185        -0.066703     -0.029137     -0.009786
      3.01659     -0.21088     -1.20819         0.066703      0.029137      0.009786
      3.27327     -1.63701     -1.35418        -0.066703     -0.029137     -0.009786
      4.64821     -2.10064     -1.45052         0.066703      0.029137      0.009786
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.23574254 eV

  energy  without entropy=      -50.23069651  energy(sigma->0) =      -50.23321952
 
 d Force = 0.9373422E-04[-0.217E-05, 0.190E-03]  d Energy = 0.9394862E-04-0.214E-06
 d Force =-0.1919432E-01[-0.195E-01,-0.189E-01]  d Ewald  =-0.1919414E-01-0.183E-06


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


    POTLOK:  cpu time    0.0474: real time    0.0474


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




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


    WAVPRE:  cpu time    0.0090: real time    0.0090
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0400: real time    0.0400
     LOOP+:  cpu time    5.1113: real time    5.1126


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0432
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0680: real time    1.0721
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0914: real time    0.0914
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2115: real time    1.2155

 eigenvalue-minimisations  :  1582
 total energy-change (2. order) :-0.1025957E-03  (-0.1001289E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7924834 magnetization 

 Broyden mixing:
  rms(total) = 0.76159E-03    rms(broyden)= 0.76122E-03
  rms(prec ) = 0.15002E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.79766910
  -Hartree energ DENC   =       -70.64897607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55233326
  PAW double counting   =      3718.76221130    -3724.42994221
  entropy T*S    EENTRO =        -0.00505579
  eigenvalues    EBANDS =       123.59517420
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23584510 eV

  energy without entropy =      -50.23078932  energy(sigma->0) =      -50.23331721


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0460
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    1.1222: real time    1.1226
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.0932: real time    0.0932
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2706: real time    1.2709

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.4452677E-06  (-0.1709757E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7924809 magnetization 

 Broyden mixing:
  rms(total) = 0.46929E-03    rms(broyden)= 0.46926E-03
  rms(prec ) = 0.93503E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9272
  1.9272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.79766910
  -Hartree energ DENC   =       -70.64916977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55239110
  PAW double counting   =      3718.83675311    -3724.50452846
  entropy T*S    EENTRO =        -0.00505444
  eigenvalues    EBANDS =       123.59535270
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23584555 eV

  energy without entropy =      -50.23079111  energy(sigma->0) =      -50.23331833


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0458
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    0.7818: real time    0.7821
       DOS:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.8357: real time    0.8359

 eigenvalue-minimisations  :  1004
 total energy-change (2. order) : 0.5503578E-06  (-0.1617584E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7924809 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.79766910
  -Hartree energ DENC   =       -70.64979529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55249621
  PAW double counting   =      3718.87205503    -3724.53988262
  entropy T*S    EENTRO =        -0.00505278
  eigenvalues    EBANDS =       123.59592425
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23584500 eV

  energy without entropy =      -50.23079222  energy(sigma->0) =      -50.23331861


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9750       2 -41.9750       3 -41.9750       4 -41.9750       5 -41.9750
       6 -41.9750       7 -41.9750       8 -41.9750
 
 
 
 E-fermi :  17.0880     XC(G=0): -14.8054     alpha+bet :-22.8049

 Fermi energy:        17.0880284866

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0191      2.00000
      2      -5.7162      2.00000
      3      -1.6756      2.00000
      4      -1.6148      2.00000
      5       1.5822      2.00000
      6       2.1696      2.00000
      7       2.7957      2.00000
      8       3.2216      2.00000
      9       4.5089      2.00000
     10       6.7057      2.00000
     11       7.0154      2.00000
     12       7.1771      2.00000
     13       8.5345      2.00000
     14       8.9538      2.00000
     15      12.3826      2.00000
     16      17.5514      0.00000
     17      18.0451      0.00000
     18      18.1080      0.00000
     19      18.8887      0.00000
     20      20.1134      0.00000
     21      20.3789      0.00000
     22      20.9137      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1326      2.00000
      2      -4.3591      2.00000
      3      -3.9196      2.00000
      4      -1.4161      2.00000
      5       0.5489      2.00000
      6       1.3217      2.00000
      7       2.0996      2.00000
      8       2.5393      2.00000
      9       4.3832      2.00000
     10       4.6946      2.00000
     11       5.4625      2.00000
     12       6.1691      2.00000
     13       6.1796      2.00000
     14      11.1598      2.00000
     15      14.6638      2.00000
     16      14.8980      2.00000
     17      18.6678      0.00000
     18      19.8421      0.00000
     19      21.2265      0.00000
     20      22.9024      0.00000
     21      23.4359      0.00000
     22      23.4896      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3680      2.00000
      2      -5.1947      2.00000
      3      -3.8192      2.00000
      4      -2.7087      2.00000
      5      -0.0469      2.00000
      6       0.0683      2.00000
      7       2.3705      2.00000
      8       3.7942      2.00000
      9       4.6140      2.00000
     10       4.6549      2.00000
     11       5.9861      2.00000
     12       8.5542      2.00000
     13       9.0922      2.00000
     14       9.4125      2.00000
     15      13.4302      2.00000
     16      15.3409      2.00000
     17      17.2315      0.04251
     18      17.9684      0.00000
     19      21.0536      0.00000
     20      22.7262      0.00000
     21      23.3243      0.00000
     22      23.4996      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7641      2.00000
      2      -5.2110      2.00000
      3      -3.6724      2.00000
      4      -1.5671      2.00000
      5       0.2875      2.00000
      6       2.1510      2.00000
      7       4.0503      2.00000
      8       4.4584      2.00000
      9       4.6828      2.00000
     10       4.7859      2.00000
     11       7.7857      2.00000
     12       8.4641      2.00000
     13      10.0107      2.00000
     14      10.3527      2.00000
     15      13.0568      2.00000
     16      15.8098      2.00000
     17      16.4031      2.00000
     18      17.8075      0.00000
     19      18.6059      0.00000
     20      19.2927      0.00000
     21      19.4703      0.00000
     22      21.5410      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8542      2.00000
      2      -6.0183      2.00000
      3      -4.8774      2.00000
      4      -0.8397      2.00000
      5      -0.4449      2.00000
      6       1.7421      2.00000
      7       2.4188      2.00000
      8       5.4128      2.00000
      9       5.9314      2.00000
     10       6.8949      2.00000
     11       6.9985      2.00000
     12       7.4334      2.00000
     13       8.2521      2.00000
     14      10.9804      2.00000
     15      14.6674      2.00000
     16      17.6221      0.00000
     17      17.7627      0.00000
     18      18.2424      0.00000
     19      19.1821      0.00000
     20      20.7285      0.00000
     21      21.4395      0.00000
     22      22.6962      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5533      2.00000
      2      -4.8791      2.00000
      3      -2.8024      2.00000
      4      -2.4451      2.00000
      5      -1.0971      2.00000
      6       1.6108      2.00000
      7       2.0223      2.00000
      8       2.6809      2.00000
      9       4.0136      2.00000
     10       4.0594      2.00000
     11       5.4510      2.00000
     12       5.6771      2.00000
     13       8.5891      2.00000
     14       8.8206      2.00000
     15      17.0440      1.46614
     16      20.0298      0.00000
     17      20.3070      0.00000
     18      21.2249      0.00000
     19      21.3819      0.00000
     20      21.9370      0.00000
     21      22.4367      0.00000
     22      23.1274      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8787      2.00000
      2      -6.0738      2.00000
      3      -5.2669      2.00000
      4      -0.7084      2.00000
      5      -0.5958      2.00000
      6      -0.4074      2.00000
      7       1.9294      2.00000
      8       2.5526      2.00000
      9       3.2249      2.00000
     10       4.6276      2.00000
     11       7.1418      2.00000
     12       7.6128      2.00000
     13       8.0886      2.00000
     14      11.9061      2.00000
     15      15.8365      2.00000
     16      16.5426      2.00000
     17      19.5296      0.00000
     18      20.0428      0.00000
     19      20.6272      0.00000
     20      21.9724      0.00000
     21      23.4184      0.00000
     22      24.4884      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0298      2.00000
      2      -7.4840      2.00000
      3      -3.7687      2.00000
      4      -1.7578      2.00000
      5      -0.3822      2.00000
      6       0.2328      2.00000
      7       2.2516      2.00000
      8       4.1351      2.00000
      9       5.9619      2.00000
     10       8.1625      2.00000
     11       8.6772      2.00000
     12      10.2468      2.00000
     13      10.5690      2.00000
     14      12.1482      2.00000
     15      13.2948      2.00000
     16      14.8171      2.00000
     17      16.7171      2.00000
     18      16.7343      2.00000
     19      17.4130      0.00000
     20      20.0082      0.00000
     21      22.4921      0.00000
     22      22.9446      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0935      2.00000
      2      -7.2992      2.00000
      3      -3.4149      2.00000
      4      -2.8216      2.00000
      5      -0.1470      2.00000
      6      -0.0839      2.00000
      7       2.9865      2.00000
      8       5.3155      2.00000
      9       5.9166      2.00000
     10       7.1139      2.00000
     11       8.7041      2.00000
     12      10.4067      2.00000
     13      10.5247      2.00000
     14      11.0418      2.00000
     15      13.9847      2.00000
     16      14.4359      2.00000
     17      16.9250      1.97889
     18      17.5266      0.00000
     19      18.1057      0.00000
     20      19.3549      0.00000
     21      21.8548      0.00000
     22      22.9470      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6121      2.00000
      2      -6.0754      2.00000
      3      -5.5815      2.00000
      4      -1.6633      2.00000
      5      -0.8276      2.00000
      6       0.7391      2.00000
      7       2.6742      2.00000
      8       3.0839      2.00000
      9       3.3205      2.00000
     10       3.4222      2.00000
     11       7.1255      2.00000
     12       7.6071      2.00000
     13       8.6955      2.00000
     14      10.7200      2.00000
     15      15.6811      2.00000
     16      18.0954      0.00000
     17      19.5930      0.00000
     18      20.2252      0.00000
     19      20.5508      0.00000
     20      21.1541      0.00000
     21      21.6611      0.00000
     22      22.5323      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7429      2.00000
      2      -4.1968      2.00000
      3      -2.4113      2.00000
      4      -2.4003      2.00000
      5      -1.0166      2.00000
      6       0.4920      2.00000
      7       0.6326      2.00000
      8       2.5800      2.00000
      9       3.3844      2.00000
     10       5.5931      2.00000
     11       5.6983      2.00000
     12       5.7783      2.00000
     13       8.9830      2.00000
     14       9.4898      2.00000
     15      18.4817      0.00000
     16      18.8079      0.00000
     17      20.3683      0.00000
     18      20.5502      0.00000
     19      20.9859      0.00000
     20      21.9019      0.00000
     21      22.4732      0.00000
     22      23.4197      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9781      2.00000
      2      -5.9007      2.00000
      3      -4.0774      2.00000
      4      -1.5987      2.00000
      5      -1.0209      2.00000
      6       1.7420      2.00000
      7       2.8619      2.00000
      8       4.6458      2.00000
      9       5.4210      2.00000
     10       6.6826      2.00000
     11       7.2910      2.00000
     12       8.0195      2.00000
     13       8.9478      2.00000
     14      11.9910      2.00000
     15      15.5161      2.00000
     16      16.1646      2.00000
     17      18.1182      0.00000
     18      18.2120      0.00000
     19      19.7308      0.00000
     20      20.2497      0.00000
     21      21.1545      0.00000
     22      22.0644      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7665      2.00000
      2      -5.2209      2.00000
      3      -3.4330      2.00000
      4      -1.5446      2.00000
      5      -0.2497      2.00000
      6       1.5931      2.00000
      7       3.8728      2.00000
      8       4.6250      2.00000
      9       4.9780      2.00000
     10       6.0368      2.00000
     11       7.8018      2.00000
     12       8.3720      2.00000
     13      10.0398      2.00000
     14      10.1020      2.00000
     15      13.0501      2.00000
     16      15.6840      2.00000
     17      16.5590      2.00000
     18      18.2609      0.00000
     19      18.4347      0.00000
     20      18.7421      0.00000
     21      18.8096      0.00000
     22      21.6122      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3095      2.00000
      2      -5.3998      2.00000
      3      -3.4328      2.00000
      4      -3.1745      2.00000
      5       0.5602      2.00000
      6       0.7086      2.00000
      7       1.1230      2.00000
      8       3.5172      2.00000
      9       3.5393      2.00000
     10       5.9697      2.00000
     11       7.3270      2.00000
     12       8.6336      2.00000
     13       8.7247      2.00000
     14       8.7794      2.00000
     15      13.5269      2.00000
     16      15.6151      2.00000
     17      16.7329      2.00000
     18      18.1675      0.00000
     19      21.0861      0.00000
     20      21.4868      0.00000
     21      22.5293      0.00000
     22      22.7246      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2550      2.00000
      2      -3.7864      2.00000
      3      -3.4682      2.00000
      4      -1.8520      2.00000
      5      -0.1414      2.00000
      6       0.9580      2.00000
      7       1.9450      2.00000
      8       2.6004      2.00000
      9       2.9062      2.00000
     10       5.6074      2.00000
     11       6.3202      2.00000
     12       6.4084      2.00000
     13       7.8038      2.00000
     14       9.2023      2.00000
     15      14.8412      2.00000
     16      15.6936      2.00000
     17      19.5656      0.00000
     18      20.9287      0.00000
     19      21.1091      0.00000
     20      21.4638      0.00000
     21      22.5751      0.00000
     22      23.6503      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0799      2.00000
      2      -5.3022      2.00000
      3      -2.1678      2.00000
      4      -1.4667      2.00000
      5       1.2962      2.00000
      6       2.4189      2.00000
      7       2.7980      2.00000
      8       3.0000      2.00000
      9       4.7420      2.00000
     10       6.0532      2.00000
     11       6.1511      2.00000
     12       6.6891      2.00000
     13       9.6840      2.00000
     14      10.7098      2.00000
     15      13.4058      2.00000
     16      16.2489      2.00000
     17      16.2526      2.00000
     18      17.7186      0.00000
     19      19.9859      0.00000
     20      20.1649      0.00000
     21      20.7679      0.00000
     22      21.8471      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0139      2.00000
      2      -8.3886      2.00000
      3      -0.9042      2.00000
      4       1.1674      2.00000
      5       1.8981      2.00000
      6       2.2483      2.00000
      7       2.4260      2.00000
      8       3.9837      2.00000
      9       4.0425      2.00000
     10       5.3988      2.00000
     11       5.7134      2.00000
     12       6.2993      2.00000
     13       8.2653      2.00000
     14       8.9689      2.00000
     15      13.2267      2.00000
     16      18.1313      0.00000
     17      18.8350      0.00000
     18      18.9296      0.00000
     19      20.2186      0.00000
     20      20.7109      0.00000
     21      20.8890      0.00000
     22      21.4309      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0816      2.00000
      2      -6.7713      2.00000
      3      -3.2010      2.00000
      4      -0.9962      2.00000
      5      -0.6207      2.00000
      6       2.2193      2.00000
      7       2.5700      2.00000
      8       2.9863      2.00000
      9       3.2909      2.00000
     10       4.7773      2.00000
     11       4.8744      2.00000
     12       6.3208      2.00000
     13       7.9486      2.00000
     14      13.0887      2.00000
     15      14.7913      2.00000
     16      15.7697      2.00000
     17      16.9914      1.82844
     18      17.9518      0.00000
     19      21.2199      0.00000
     20      22.1680      0.00000
     21      23.5137      0.00000
     22      23.8196      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5014      2.00000
      2      -5.4205      2.00000
      3      -4.1559      2.00000
      4      -3.9518      2.00000
      5      -1.6286      2.00000
      6       0.1821      2.00000
      7       3.1389      2.00000
      8       4.1118      2.00000
      9       5.6827      2.00000
     10       6.4464      2.00000
     11       6.9936      2.00000
     12       8.3611      2.00000
     13       9.3893      2.00000
     14      11.0815      2.00000
     15      11.1955      2.00000
     16      12.7123      2.00000
     17      18.1036      0.00000
     18      19.0467      0.00000
     19      20.7952      0.00000
     20      21.5698      0.00000
     21      22.7418      0.00000
     22      22.9990      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8184      2.00000
      2      -7.9509      2.00000
      3      -3.0626      2.00000
      4      -0.6709      2.00000
      5       2.2206      2.00000
      6       2.5300      2.00000
      7       2.8431      2.00000
      8       4.7503      2.00000
      9       5.3978      2.00000
     10       5.7809      2.00000
     11       5.8965      2.00000
     12       7.6367      2.00000
     13       7.6391      2.00000
     14      11.6489      2.00000
     15      14.5328      2.00000
     16      16.3377      2.00000
     17      16.4602      2.00000
     18      17.1607      0.30383
     19      17.5483      0.00000
     20      18.5492      0.00000
     21      22.5988      0.00000
     22      23.4377      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7968      2.00000
      2      -7.4407      2.00000
      3      -5.2220      2.00000
      4      -3.0105      2.00000
      5       1.0752      2.00000
      6       3.9645      2.00000
      7       4.4872      2.00000
      8       5.4293      2.00000
      9       6.3203      2.00000
     10       6.5314      2.00000
     11       6.9533      2.00000
     12       7.0140      2.00000
     13       7.4030      2.00000
     14       9.3656      2.00000
     15      13.8919      2.00000
     16      17.4308      0.00000
     17      17.4401      0.00000
     18      18.4673      0.00000
     19      18.5936      0.00000
     20      21.9073      0.00000
     21      22.4788      0.00000
     22      23.2478      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4543      2.00000
      2      -6.5189      2.00000
      3      -2.9263      2.00000
      4      -1.6334      2.00000
      5      -0.5411      2.00000
      6      -0.3833      2.00000
      7       0.5475      2.00000
      8       1.7583      2.00000
      9       5.2041      2.00000
     10       5.2416      2.00000
     11       6.4792      2.00000
     12       6.8819      2.00000
     13      10.1000      2.00000
     14      10.7984      2.00000
     15      15.0497      2.00000
     16      17.1784      0.20111
     17      19.4369      0.00000
     18      20.4090      0.00000
     19      20.5316      0.00000
     20      22.1231      0.00000
     21      22.3961      0.00000
     22      22.8075      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3350      2.00000
      2      -5.1648      2.00000
      3      -4.4649      2.00000
      4      -3.3408      2.00000
      5      -2.7627      2.00000
      6      -2.5710      2.00000
      7       4.0226      2.00000
      8       4.5478      2.00000
      9       5.2658      2.00000
     10       5.9533      2.00000
     11       7.0727      2.00000
     12       7.0785      2.00000
     13       8.9429      2.00000
     14      12.2974      2.00000
     15      15.1809      2.00000
     16      16.8390      1.99957
     17      17.4394      0.00000
     18      18.2090      0.00000
     19      19.4951      0.00000
     20      21.1891      0.00000
     21      21.8305      0.00000
     22      21.9442      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0342      2.00000
      2      -6.7559      2.00000
      3      -6.4229      2.00000
      4      -4.2748      2.00000
      5       1.3537      2.00000
      6       2.1711      2.00000
      7       4.1009      2.00000
      8       4.7956      2.00000
      9       6.8199      2.00000
     10       7.2595      2.00000
     11       8.2170      2.00000
     12       8.2233      2.00000
     13      11.4239      2.00000
     14      12.2340      2.00000
     15      12.4716      2.00000
     16      13.7578      2.00000
     17      16.6023      2.00000
     18      16.8640      1.99847
     19      18.2103      0.00000
     20      18.9802      0.00000
     21      22.4101      0.00000
     22      22.6443      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2198      2.00000
      2      -6.2096      2.00000
      3      -6.1329      2.00000
      4      -5.1530      2.00000
      5       0.7381      2.00000
      6       3.3607      2.00000
      7       3.7958      2.00000
      8       6.0912      2.00000
      9       6.6299      2.00000
     10       7.0385      2.00000
     11       7.2471      2.00000
     12       8.7324      2.00000
     13      10.9925      2.00000
     14      11.2510      2.00000
     15      12.8315      2.00000
     16      14.2500      2.00000
     17      16.8328      1.99969
     18      17.4798      0.00000
     19      17.9479      0.00000
     20      18.6050      0.00000
     21      21.4509      0.00000
     22      22.6421      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5559      2.00000
      2      -5.5129      2.00000
      3      -5.1598      2.00000
      4      -3.3817      2.00000
      5      -3.3404      2.00000
      6      -1.7152      2.00000
      7       3.8161      2.00000
      8       5.1452      2.00000
      9       5.6243      2.00000
     10       5.8483      2.00000
     11       6.4507      2.00000
     12       8.3497      2.00000
     13       8.4448      2.00000
     14      10.5192      2.00000
     15      16.0938      2.00000
     16      17.7871      0.00000
     17      17.8358      0.00000
     18      18.6324      0.00000
     19      18.8358      0.00000
     20      19.3638      0.00000
     21      21.4384      0.00000
     22      22.0795      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0297      2.00000
      2      -5.5354      2.00000
      3      -2.3844      2.00000
      4      -1.5551      2.00000
      5      -1.5243      2.00000
      6      -0.3760      2.00000
      7       0.4519      2.00000
      8       1.3376      2.00000
      9       3.5436      2.00000
     10       6.0443      2.00000
     11       7.2598      2.00000
     12       7.2652      2.00000
     13      10.3161      2.00000
     14      11.8807      2.00000
     15      15.0049      2.00000
     16      18.4389      0.00000
     17      18.7954      0.00000
     18      20.2477      0.00000
     19      20.3517      0.00000
     20      21.1479      0.00000
     21      21.4802      0.00000
     22      21.7567      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1660      2.00000
      2      -6.8348      2.00000
      3      -4.8824      2.00000
      4      -3.5284      2.00000
      5       1.5015      2.00000
      6       2.6614      2.00000
      7       3.5503      2.00000
      8       5.6255      2.00000
      9       6.2146      2.00000
     10       6.5633      2.00000
     11       6.9334      2.00000
     12       7.9794      2.00000
     13       8.1462      2.00000
     14      10.0683      2.00000
     15      14.3024      2.00000
     16      16.4644      2.00000
     17      17.8714      0.00000
     18      18.5848      0.00000
     19      19.2039      0.00000
     20      21.2521      0.00000
     21      21.3779      0.00000
     22      23.9247      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8237      2.00000
      2      -7.9495      2.00000
      3      -2.3666      2.00000
      4      -1.7096      2.00000
      5       1.5955      2.00000
      6       2.4976      2.00000
      7       3.7399      2.00000
      8       4.8594      2.00000
      9       5.4026      2.00000
     10       5.4671      2.00000
     11       6.6551      2.00000
     12       7.4049      2.00000
     13       8.0257      2.00000
     14      11.2531      2.00000
     15      14.5765      2.00000
     16      16.3013      2.00000
     17      17.1826      0.18114
     18      17.3525      0.00018
     19      17.3882      0.00002
     20      18.8977      0.00000
     21      20.0212      0.00000
     22      21.4383      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3204      2.00000
      2      -5.7408      2.00000
      3      -4.8099      2.00000
      4      -2.8558      2.00000
      5      -1.1501      2.00000
      6      -0.9076      2.00000
      7       2.6226      2.00000
      8       5.6591      2.00000
      9       5.7194      2.00000
     10       6.0365      2.00000
     11       7.5038      2.00000
     12       8.0437      2.00000
     13       9.4219      2.00000
     14       9.8082      2.00000
     15      11.2262      2.00000
     16      14.0459      2.00000
     17      19.0692      0.00000
     18      19.2584      0.00000
     19      19.3803      0.00000
     20      20.6724      0.00000
     21      20.8112      0.00000
     22      21.8824      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4534      2.00000
      2      -6.1357      2.00000
      3      -2.7835      2.00000
      4      -1.7515      2.00000
      5       0.0387      2.00000
      6       0.8156      2.00000
      7       1.8738      2.00000
      8       3.3924      2.00000
      9       3.8325      2.00000
     10       4.2552      2.00000
     11       4.7416      2.00000
     12       7.8884      2.00000
     13       9.3987      2.00000
     14      10.0189      2.00000
     15      15.5480      2.00000
     16      17.6213      0.00000
     17      18.1118      0.00000
     18      18.5735      0.00000
     19      20.4157      0.00000
     20      20.9173      0.00000
     21      21.8400      0.00000
     22      22.9791      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1967      2.00000
      2      -8.0842      2.00000
      3      -0.4913      2.00000
      4       0.6270      2.00000
      5       1.6537      2.00000
      6       1.7566      2.00000
      7       2.9836      2.00000
      8       4.1022      2.00000
      9       4.2112      2.00000
     10       4.7013      2.00000
     11       4.7306      2.00000
     12       7.4468      2.00000
     13       7.5348      2.00000
     14      10.8534      2.00000
     15      14.7392      2.00000
     16      15.9061      2.00000
     17      18.0458      0.00000
     18      18.2891      0.00000
     19      20.0307      0.00000
     20      20.7713      0.00000
     21      21.8000      0.00000
     22      22.8483      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
  9.238  12.263   0.001   0.001   0.000  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.001   0.001  -0.004  -0.002  -0.002
  0.001   0.001  -3.478   0.000  -0.000   6.802  -0.001  -0.000
  0.001   0.001   0.000  -3.470  -0.002  -0.001   6.789   0.003
  0.000   0.001  -0.000  -0.002  -3.477  -0.000   0.003   6.801
 -0.003  -0.004   6.802  -0.001  -0.000 -15.389   0.002   0.001
 -0.001  -0.002  -0.001   6.789   0.003   0.002 -15.364  -0.007
 -0.001  -0.002  -0.000   0.003   6.801   0.001  -0.007 -15.386
 total augmentation occupancy for first ion, spin component:           1
  8.851  -4.230  -0.043  -0.051  -0.080   0.003  -0.003  -0.007
 -4.230   2.211   0.013   0.024   0.041  -0.005  -0.000   0.001
 -0.043   0.013   1.736   0.070   0.033   0.165   0.011   0.004
 -0.051   0.024   0.070   1.489  -0.001   0.011   0.098   0.007
 -0.080   0.041   0.033  -0.001   1.787   0.004   0.007   0.171
  0.003  -0.005   0.165   0.011   0.004   0.019   0.001   0.000
 -0.003  -0.000   0.011   0.098   0.007   0.001   0.012   0.001
 -0.007   0.001   0.004   0.007   0.171   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0883: real time    0.0884
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.2158: real time    0.2159
    STRESS:  cpu time    0.4501: real time    0.4502
    FORCOR:  cpu time    0.0465: real time    0.0465
    FORHAR:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -481.74880  -465.42458  -595.62667    -8.63023    -9.44059    42.19108
  Hartree    18.80357    27.02825    24.81826    -5.28160    -8.85804     8.39264
  E(xc)    -126.78911  -126.74200  -126.87122    -0.00379    -0.16751     0.22605
  Local     -34.81958   -57.58155    50.52475    13.52606    17.19459   -43.87818
  n-local   -24.74801   -24.56529   -37.68127     0.36802     2.11961     1.10563
  augment    -3.30155    -3.30560    -3.06101    -0.00867    -0.00828    -0.05162
  Kinetic   517.73272   517.48508   626.97216    -3.25443   -15.96645   -13.71531
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.66302    16.42810    88.60878    -3.28464   -15.12668    -5.72970
  in kB     668.19468   748.62961  4037.90859  -149.68138  -689.32391  -261.10284
  external pressure =     1818.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.900E+00 0.454E+01 0.554E+00   -.128E+01 -.552E+01 -.100E+01   0.334E+00 0.961E+00 0.441E+00   -.621E-03 -.256E-03 -.954E-05
   -.900E+00 -.454E+01 -.554E+00   0.128E+01 0.552E+01 0.100E+01   -.334E+00 -.961E+00 -.441E+00   0.621E-03 0.256E-03 0.954E-05
   0.900E+00 0.454E+01 0.554E+00   -.128E+01 -.552E+01 -.100E+01   0.334E+00 0.961E+00 0.441E+00   -.621E-03 -.256E-03 -.954E-05
   -.900E+00 -.454E+01 -.554E+00   0.128E+01 0.552E+01 0.100E+01   -.334E+00 -.961E+00 -.441E+00   0.621E-03 0.256E-03 0.954E-05
   0.900E+00 0.454E+01 0.554E+00   -.128E+01 -.552E+01 -.100E+01   0.334E+00 0.961E+00 0.441E+00   -.621E-03 -.256E-03 -.954E-05
   -.900E+00 -.454E+01 -.554E+00   0.128E+01 0.552E+01 0.100E+01   -.334E+00 -.961E+00 -.441E+00   0.621E-03 0.256E-03 0.954E-05
   0.900E+00 0.454E+01 0.554E+00   -.128E+01 -.552E+01 -.100E+01   0.334E+00 0.961E+00 0.441E+00   -.621E-03 -.256E-03 -.954E-05
   -.900E+00 -.454E+01 -.554E+00   0.128E+01 0.552E+01 0.100E+01   -.334E+00 -.961E+00 -.441E+00   0.621E-03 0.256E-03 0.954E-05
 -----------------------------------------------------------------------------------------------
   0.547E-12 0.167E-12 0.507E-12   -.129E-13 -.169E-13 0.444E-15   -.555E-16 0.444E-15 0.000E+00   0.664E-14 -.357E-13 -.306E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80775     -2.03231     -1.50085        -0.044529     -0.020563     -0.008689
      2.18310     -2.49585     -1.59710         0.044529      0.020563      0.008689
      2.08901     -0.63979      0.41986        -0.044529     -0.020563     -0.008689
      3.46435     -1.10333      0.32362         0.044529      0.020563      0.008689
      1.64145      0.25270     -1.11190        -0.044529     -0.020563     -0.008689
      3.01680     -0.21084     -1.20814         0.044529      0.020563      0.008689
      3.27307     -1.63706     -1.35423        -0.044529     -0.020563     -0.008689
      4.64841     -2.10060     -1.45047         0.044529      0.020563      0.008689
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.23584500 eV

  energy  without entropy=      -50.23079222  energy(sigma->0) =      -50.23331861
 
 d Force = 0.1022269E-03[ 0.826E-04, 0.122E-03]  d Energy = 0.1024598E-03-0.233E-06
 d Force = 0.4494734E-02[ 0.443E-02, 0.456E-02]  d Ewald  = 0.4494739E-02-0.568E-08


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


    POTLOK:  cpu time    0.0502: real time    0.0503


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000102  1 .order   -0.000102   -0.000122   -0.000083
  (g-gl).g = 0.216E-02      g.g   = 0.208E-02  gl.gl    = 0.692E-01
 g(Force)  = 0.208E-02   g(Stress)= 0.000E+00 ortho     =-0.830E-04
 gamma     =   0.03119
 trial     =   0.05862
 opt step  =   0.18173  (harmonic =   0.18173) maximal distance =0.00062587
 next E    =   -50.235931   (d E  =  -0.00019)


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


    WAVPRE:  cpu time    0.0095: real time    0.0095
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0416: real time    0.0416
     LOOP+:  cpu time    4.2466: real time    4.2514


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0436
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.9791: real time    0.9792
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0872: real time    0.0872
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1186: real time    1.1187

 eigenvalue-minimisations  :  1582
 total energy-change (2. order) :-0.8791527E-04  (-0.4435351E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7925298 magnetization 

 Broyden mixing:
  rms(total) = 0.16131E-02    rms(broyden)= 0.16123E-02
  rms(prec ) = 0.31434E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.80667529
  -Hartree energ DENC   =       -70.63892480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55216000
  PAW double counting   =      3718.87204260    -3724.53986582
  entropy T*S    EENTRO =        -0.00508250
  eigenvalues    EBANDS =       123.59433304
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23593346 eV

  energy without entropy =      -50.23085096  energy(sigma->0) =      -50.23339221


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0436
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0591: real time    1.0591
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0881: real time    0.0881
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1996: real time    1.1996

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1991326E-05  (-0.7537689E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7925243 magnetization 

 Broyden mixing:
  rms(total) = 0.99376E-03    rms(broyden)= 0.99369E-03
  rms(prec ) = 0.19673E-02
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.80667529
  -Hartree energ DENC   =       -70.63942523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55228877
  PAW double counting   =      3719.03267680    -3724.70059463
  entropy T*S    EENTRO =        -0.00507928
  eigenvalues    EBANDS =       123.59479408
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23593546 eV

  energy without entropy =      -50.23085618  energy(sigma->0) =      -50.23339582


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0437
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    1.0254: real time    1.0256
       DOS:  cpu time    0.0022: real time    0.0022
    CHARGE:  cpu time    0.0876: real time    0.0876
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1655: real time    1.1656

 eigenvalue-minimisations  :  1686
 total energy-change (2. order) : 0.2454877E-05  (-0.7632836E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7925182 magnetization 

 Broyden mixing:
  rms(total) = 0.13081E-03    rms(broyden)= 0.13077E-03
  rms(prec ) = 0.31136E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5723
  1.0240  2.1206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.80667529
  -Hartree energ DENC   =       -70.64088751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55252293
  PAW double counting   =      3719.11406505    -3724.78209496
  entropy T*S    EENTRO =        -0.00507523
  eigenvalues    EBANDS =       123.59613269
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23593300 eV

  energy without entropy =      -50.23085777  energy(sigma->0) =      -50.23339539


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0440
    SETDIJ:  cpu time    0.0056: real time    0.0056
     EDDAV:  cpu time    0.6438: real time    0.6438
       DOS:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.6957: real time    0.6957

 eigenvalue-minimisations  :   806
 total energy-change (2. order) : 0.4963340E-08  (-0.8465363E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7925182 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.53377724
  Ewald energy   TEWEN  =     -1542.80667529
  -Hartree energ DENC   =       -70.64093693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.55251072
  PAW double counting   =      3719.11410982    -3724.78212712
  entropy T*S    EENTRO =        -0.00507601
  eigenvalues    EBANDS =       123.59618250
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.23593300 eV

  energy without entropy =      -50.23085698  energy(sigma->0) =      -50.23339499


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.9748       2 -41.9748       3 -41.9748       4 -41.9748       5 -41.9748
       6 -41.9748       7 -41.9748       8 -41.9748
 
 
 
 E-fermi :  17.0862     XC(G=0): -14.8055     alpha+bet :-22.8049

 Fermi energy:        17.0861776007

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0186      2.00000
      2      -5.7154      2.00000
      3      -1.6760      2.00000
      4      -1.6137      2.00000
      5       1.5838      2.00000
      6       2.1712      2.00000
      7       2.7960      2.00000
      8       3.2228      2.00000
      9       4.5068      2.00000
     10       6.7093      2.00000
     11       7.0115      2.00000
     12       7.1695      2.00000
     13       8.5410      2.00000
     14       8.9538      2.00000
     15      12.3731      2.00000
     16      17.5554      0.00000
     17      18.0421      0.00000
     18      18.1123      0.00000
     19      18.8888      0.00000
     20      20.1145      0.00000
     21      20.3808      0.00000
     22      20.9078      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.1321      2.00000
      2      -4.3564      2.00000
      3      -3.9188      2.00000
      4      -1.4224      2.00000
      5       0.5487      2.00000
      6       1.3258      2.00000
      7       2.1039      2.00000
      8       2.5403      2.00000
      9       4.3830      2.00000
     10       4.6912      2.00000
     11       5.4578      2.00000
     12       6.1688      2.00000
     13       6.1825      2.00000
     14      11.1599      2.00000
     15      14.6645      2.00000
     16      14.8985      2.00000
     17      18.6649      0.00000
     18      19.8429      0.00000
     19      21.2248      0.00000
     20      22.9042      0.00000
     21      23.4342      0.00000
     22      23.4741      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3675      2.00000
      2      -5.1942      2.00000
      3      -3.8165      2.00000
      4      -2.7092      2.00000
      5      -0.0526      2.00000
      6       0.0726      2.00000
      7       2.3725      2.00000
      8       3.7908      2.00000
      9       4.6177      2.00000
     10       4.6530      2.00000
     11       5.9801      2.00000
     12       8.5549      2.00000
     13       9.0925      2.00000
     14       9.4190      2.00000
     15      13.4315      2.00000
     16      15.3379      2.00000
     17      17.2367      0.03330
     18      17.9635      0.00000
     19      21.0488      0.00000
     20      22.7299      0.00000
     21      23.3280      0.00000
     22      23.4991      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7636      2.00000
      2      -5.2107      2.00000
      3      -3.6711      2.00000
      4      -1.5658      2.00000
      5       0.2866      2.00000
      6       2.1563      2.00000
      7       4.0518      2.00000
      8       4.4554      2.00000
      9       4.6779      2.00000
     10       4.7848      2.00000
     11       7.7751      2.00000
     12       8.4681      2.00000
     13      10.0118      2.00000
     14      10.3637      2.00000
     15      13.0460      2.00000
     16      15.8112      2.00000
     17      16.3998      2.00000
     18      17.8131      0.00000
     19      18.6149      0.00000
     20      19.2845      0.00000
     21      19.4741      0.00000
     22      21.5490      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8537      2.00000
      2      -6.0175      2.00000
      3      -4.8761      2.00000
      4      -0.8428      2.00000
      5      -0.4444      2.00000
      6       1.7447      2.00000
      7       2.4200      2.00000
      8       5.4124      2.00000
      9       5.9278      2.00000
     10       6.8971      2.00000
     11       7.0010      2.00000
     12       7.4359      2.00000
     13       8.2464      2.00000
     14      10.9811      2.00000
     15      14.6583      2.00000
     16      17.6284      0.00000
     17      17.7664      0.00000
     18      18.2416      0.00000
     19      19.1771      0.00000
     20      20.7292      0.00000
     21      21.4310      0.00000
     22      22.6996      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5527      2.00000
      2      -4.8748      2.00000
      3      -2.8098      2.00000
      4      -2.4444      2.00000
      5      -1.0964      2.00000
      6       1.6148      2.00000
      7       2.0228      2.00000
      8       2.6822      2.00000
      9       4.0124      2.00000
     10       4.0564      2.00000
     11       5.4594      2.00000
     12       5.6763      2.00000
     13       8.5833      2.00000
     14       8.8196      2.00000
     15      17.0421      1.46720
     16      20.0260      0.00000
     17      20.3061      0.00000
     18      21.2100      0.00000
     19      21.3862      0.00000
     20      21.9354      0.00000
     21      22.4262      0.00000
     22      23.1370      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8774      2.00000
      2      -6.0732      2.00000
      3      -5.2664      2.00000
      4      -0.7086      2.00000
      5      -0.5937      2.00000
      6      -0.4118      2.00000
      7       1.9271      2.00000
      8       2.5555      2.00000
      9       3.2256      2.00000
     10       4.6317      2.00000
     11       7.1438      2.00000
     12       7.6107      2.00000
     13       8.0845      2.00000
     14      11.9049      2.00000
     15      15.8366      2.00000
     16      16.5487      2.00000
     17      19.5320      0.00000
     18      20.0374      0.00000
     19      20.6221      0.00000
     20      21.9668      0.00000
     21      23.4067      0.00000
     22      24.4872      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0292      2.00000
      2      -7.4832      2.00000
      3      -3.7683      2.00000
      4      -1.7595      2.00000
      5      -0.3760      2.00000
      6       0.2337      2.00000
      7       2.2477      2.00000
      8       4.1296      2.00000
      9       5.9609      2.00000
     10       8.1686      2.00000
     11       8.6667      2.00000
     12      10.2566      2.00000
     13      10.5706      2.00000
     14      12.1469      2.00000
     15      13.3006      2.00000
     16      14.8211      2.00000
     17      16.7138      2.00000
     18      16.7228      2.00000
     19      17.4107      0.00000
     20      20.0121      0.00000
     21      22.5016      0.00000
     22      22.9364      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0930      2.00000
      2      -7.2985      2.00000
      3      -3.4144      2.00000
      4      -2.8187      2.00000
      5      -0.1461      2.00000
      6      -0.0903      2.00000
      7       2.9912      2.00000
      8       5.3134      2.00000
      9       5.9153      2.00000
     10       7.1145      2.00000
     11       8.6931      2.00000
     12      10.4095      2.00000
     13      10.5363      2.00000
     14      11.0437      2.00000
     15      13.9860      2.00000
     16      14.4337      2.00000
     17      16.9197      1.98145
     18      17.5233      0.00000
     19      18.1122      0.00000
     20      19.3523      0.00000
     21      21.8394      0.00000
     22      22.9441      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.6113      2.00000
      2      -6.0748      2.00000
      3      -5.5796      2.00000
      4      -1.6681      2.00000
      5      -0.8264      2.00000
      6       0.7401      2.00000
      7       2.6722      2.00000
      8       3.0819      2.00000
      9       3.3225      2.00000
     10       3.4264      2.00000
     11       7.1256      2.00000
     12       7.6026      2.00000
     13       8.7059      2.00000
     14      10.7131      2.00000
     15      15.6821      2.00000
     16      18.1016      0.00000
     17      19.5901      0.00000
     18      20.2198      0.00000
     19      20.5349      0.00000
     20      21.1505      0.00000
     21      21.6669      0.00000
     22      22.5254      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7422      2.00000
      2      -4.1969      2.00000
      3      -2.4077      2.00000
      4      -2.3996      2.00000
      5      -1.0161      2.00000
      6       0.4885      2.00000
      7       0.6282      2.00000
      8       2.5795      2.00000
      9       3.3887      2.00000
     10       5.5978      2.00000
     11       5.6911      2.00000
     12       5.7832      2.00000
     13       8.9847      2.00000
     14       9.4858      2.00000
     15      18.4820      0.00000
     16      18.8126      0.00000
     17      20.3676      0.00000
     18      20.5485      0.00000
     19      20.9844      0.00000
     20      21.8912      0.00000
     21      22.4617      0.00000
     22      23.4215      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9775      2.00000
      2      -5.9000      2.00000
      3      -4.0775      2.00000
      4      -1.5953      2.00000
      5      -1.0201      2.00000
      6       1.7390      2.00000
      7       2.8625      2.00000
      8       4.6394      2.00000
      9       5.4194      2.00000
     10       6.6864      2.00000
     11       7.2936      2.00000
     12       8.0124      2.00000
     13       8.9555      2.00000
     14      11.9919      2.00000
     15      15.5194      2.00000
     16      16.1600      2.00000
     17      18.1221      0.00000
     18      18.2099      0.00000
     19      19.7245      0.00000
     20      20.2503      0.00000
     21      21.1576      0.00000
     22      22.0553      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7660      2.00000
      2      -5.2203      2.00000
      3      -3.4318      2.00000
      4      -1.5443      2.00000
      5      -0.2450      2.00000
      6       1.5858      2.00000
      7       3.8739      2.00000
      8       4.6245      2.00000
      9       4.9817      2.00000
     10       6.0349      2.00000
     11       7.8014      2.00000
     12       8.3605      2.00000
     13      10.0510      2.00000
     14      10.1067      2.00000
     15      13.0423      2.00000
     16      15.6865      2.00000
     17      16.5552      2.00000
     18      18.2616      0.00000
     19      18.4366      0.00000
     20      18.7429      0.00000
     21      18.8139      0.00000
     22      21.6012      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.3090      2.00000
      2      -5.3988      2.00000
      3      -3.4317      2.00000
      4      -3.1729      2.00000
      5       0.5572      2.00000
      6       0.7101      2.00000
      7       1.1190      2.00000
      8       3.5192      2.00000
      9       3.5365      2.00000
     10       5.9744      2.00000
     11       7.3263      2.00000
     12       8.6342      2.00000
     13       8.7256      2.00000
     14       8.7800      2.00000
     15      13.5260      2.00000
     16      15.6115      2.00000
     17      16.7357      2.00000
     18      18.1706      0.00000
     19      21.0844      0.00000
     20      21.4771      0.00000
     21      22.5261      0.00000
     22      22.7243      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.2545      2.00000
      2      -3.7859      2.00000
      3      -3.4696      2.00000
      4      -1.8458      2.00000
      5      -0.1359      2.00000
      6       0.9533      2.00000
      7       1.9382      2.00000
      8       2.5998      2.00000
      9       2.9013      2.00000
     10       5.6095      2.00000
     11       6.3216      2.00000
     12       6.4107      2.00000
     13       7.8099      2.00000
     14       9.1987      2.00000
     15      14.8418      2.00000
     16      15.6926      2.00000
     17      19.5622      0.00000
     18      20.9282      0.00000
     19      21.1139      0.00000
     20      21.4693      0.00000
     21      22.5759      0.00000
     22      23.6419      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0794      2.00000
      2      -5.3021      2.00000
      3      -2.1660      2.00000
      4      -1.4655      2.00000
      5       1.2984      2.00000
      6       2.4195      2.00000
      7       2.7982      2.00000
      8       2.9982      2.00000
      9       4.7467      2.00000
     10       6.0449      2.00000
     11       6.1449      2.00000
     12       6.6863      2.00000
     13       9.6937      2.00000
     14      10.7104      2.00000
     15      13.3974      2.00000
     16      16.2534      2.00000
     17      16.2589      2.00000
     18      17.7148      0.00000
     19      19.9933      0.00000
     20      20.1664      0.00000
     21      20.7633      0.00000
     22      21.8399      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0134      2.00000
      2      -8.3881      2.00000
      3      -0.9030      2.00000
      4       1.1686      2.00000
      5       1.8925      2.00000
      6       2.2539      2.00000
      7       2.4264      2.00000
      8       3.9754      2.00000
      9       4.0484      2.00000
     10       5.4074      2.00000
     11       5.7162      2.00000
     12       6.2893      2.00000
     13       8.2604      2.00000
     14       8.9752      2.00000
     15      13.2179      2.00000
     16      18.1300      0.00000
     17      18.8227      0.00000
     18      18.9273      0.00000
     19      20.2313      0.00000
     20      20.7117      0.00000
     21      20.8915      0.00000
     22      21.4293      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0812      2.00000
      2      -6.7701      2.00000
      3      -3.1997      2.00000
      4      -0.9972      2.00000
      5      -0.6254      2.00000
      6       2.2240      2.00000
      7       2.5772      2.00000
      8       2.9823      2.00000
      9       3.2912      2.00000
     10       4.7789      2.00000
     11       4.8792      2.00000
     12       6.3145      2.00000
     13       7.9421      2.00000
     14      13.0863      2.00000
     15      14.7973      2.00000
     16      15.7700      2.00000
     17      16.9919      1.81734
     18      17.9473      0.00000
     19      21.2086      0.00000
     20      22.1650      0.00000
     21      23.5104      0.00000
     22      23.8186      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.5008      2.00000
      2      -5.4203      2.00000
      3      -4.1562      2.00000
      4      -3.9473      2.00000
      5      -1.6360      2.00000
      6       0.1866      2.00000
      7       3.1469      2.00000
      8       4.1062      2.00000
      9       5.6741      2.00000
     10       6.4413      2.00000
     11       6.9979      2.00000
     12       8.3669      2.00000
     13       9.3900      2.00000
     14      11.0807      2.00000
     15      11.1971      2.00000
     16      12.7127      2.00000
     17      18.0987      0.00000
     18      19.0482      0.00000
     19      20.7827      0.00000
     20      21.5747      0.00000
     21      22.7448      0.00000
     22      22.9938      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8179      2.00000
      2      -7.9505      2.00000
      3      -3.0608      2.00000
      4      -0.6714      2.00000
      5       2.2256      2.00000
      6       2.5314      2.00000
      7       2.8381      2.00000
      8       4.7523      2.00000
      9       5.3977      2.00000
     10       5.7793      2.00000
     11       5.8871      2.00000
     12       7.6349      2.00000
     13       7.6486      2.00000
     14      11.6491      2.00000
     15      14.5241      2.00000
     16      16.3426      2.00000
     17      16.4586      2.00000
     18      17.1599      0.29692
     19      17.5522      0.00000
     20      18.5449      0.00000
     21      22.6016      0.00000
     22      23.4372      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7962      2.00000
      2      -7.4399      2.00000
      3      -5.2213      2.00000
      4      -3.0097      2.00000
      5       1.0695      2.00000
      6       3.9692      2.00000
      7       4.4936      2.00000
      8       5.4248      2.00000
      9       6.3136      2.00000
     10       6.5370      2.00000
     11       6.9564      2.00000
     12       7.0096      2.00000
     13       7.4043      2.00000
     14       9.3682      2.00000
     15      13.8815      2.00000
     16      17.4378      0.00000
     17      17.4443      0.00000
     18      18.4641      0.00000
     19      18.5837      0.00000
     20      21.9166      0.00000
     21      22.4748      0.00000
     22      23.2540      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4538      2.00000
      2      -6.5167      2.00000
      3      -2.9315      2.00000
      4      -1.6327      2.00000
      5      -0.5401      2.00000
      6      -0.3799      2.00000
      7       0.5487      2.00000
      8       1.7574      2.00000
      9       5.2088      2.00000
     10       5.2366      2.00000
     11       6.4747      2.00000
     12       6.8921      2.00000
     13      10.0903      2.00000
     14      10.8000      2.00000
     15      15.0502      2.00000
     16      17.1754      0.20717
     17      19.4310      0.00000
     18      20.4086      0.00000
     19      20.5289      0.00000
     20      22.1177      0.00000
     21      22.3937      0.00000
     22      22.8074      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.3327      2.00000
      2      -5.1641      2.00000
      3      -4.4668      2.00000
      4      -3.3405      2.00000
      5      -2.7570      2.00000
      6      -2.5761      2.00000
      7       4.0223      2.00000
      8       4.5432      2.00000
      9       5.2665      2.00000
     10       5.9603      2.00000
     11       7.0745      2.00000
     12       7.0776      2.00000
     13       8.9372      2.00000
     14      12.2989      2.00000
     15      15.1833      2.00000
     16      16.8377      1.99956
     17      17.4433      0.00000
     18      18.2029      0.00000
     19      19.4884      0.00000
     20      21.1853      0.00000
     21      21.8320      0.00000
     22      21.9448      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0335      2.00000
      2      -6.7550      2.00000
      3      -6.4224      2.00000
      4      -4.2744      2.00000
      5       1.3584      2.00000
      6       2.1661      2.00000
      7       4.0999      2.00000
      8       4.7901      2.00000
      9       6.8210      2.00000
     10       7.2498      2.00000
     11       8.2233      2.00000
     12       8.2320      2.00000
     13      11.4243      2.00000
     14      12.2399      2.00000
     15      12.4774      2.00000
     16      13.7542      2.00000
     17      16.5909      2.00000
     18      16.8553      1.99890
     19      18.2129      0.00000
     20      18.9863      0.00000
     21      22.3999      0.00000
     22      22.6490      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2192      2.00000
      2      -6.2089      2.00000
      3      -6.1322      2.00000
      4      -5.1516      2.00000
      5       0.7329      2.00000
      6       3.3637      2.00000
      7       3.7953      2.00000
      8       6.0970      2.00000
      9       6.6297      2.00000
     10       7.0331      2.00000
     11       7.2380      2.00000
     12       8.7423      2.00000
     13      10.9967      2.00000
     14      11.2555      2.00000
     15      12.8305      2.00000
     16      14.2468      2.00000
     17      16.8251      1.99978
     18      17.4723      0.00000
     19      17.9533      0.00000
     20      18.6135      0.00000
     21      21.4349      0.00000
     22      22.6389      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -5.5518      2.00000
      2      -5.5128      2.00000
      3      -5.1593      2.00000
      4      -3.3807      2.00000
      5      -3.3473      2.00000
      6      -1.7118      2.00000
      7       3.8161      2.00000
      8       5.1404      2.00000
      9       5.6232      2.00000
     10       5.8445      2.00000
     11       6.4557      2.00000
     12       8.3614      2.00000
     13       8.4487      2.00000
     14      10.5090      2.00000
     15      16.0964      2.00000
     16      17.7856      0.00000
     17      17.8311      0.00000
     18      18.6376      0.00000
     19      18.8321      0.00000
     20      19.3485      0.00000
     21      21.4404      0.00000
     22      22.0773      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0287      2.00000
      2      -5.5358      2.00000
      3      -2.3798      2.00000
      4      -1.5593      2.00000
      5      -1.5233      2.00000
      6      -0.3747      2.00000
      7       0.4509      2.00000
      8       1.3395      2.00000
      9       3.5387      2.00000
     10       6.0389      2.00000
     11       7.2689      2.00000
     12       7.2706      2.00000
     13      10.3070      2.00000
     14      11.8801      2.00000
     15      15.0107      2.00000
     16      18.4449      0.00000
     17      18.7909      0.00000
     18      20.2329      0.00000
     19      20.3534      0.00000
     20      21.1458      0.00000
     21      21.4786      0.00000
     22      21.7522      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1654      2.00000
      2      -6.8343      2.00000
      3      -4.8816      2.00000
      4      -3.5276      2.00000
      5       1.5080      2.00000
      6       2.6558      2.00000
      7       3.5429      2.00000
      8       5.6225      2.00000
      9       6.2145      2.00000
     10       6.5697      2.00000
     11       6.9242      2.00000
     12       7.9867      2.00000
     13       8.1501      2.00000
     14      10.0752      2.00000
     15      14.2942      2.00000
     16      16.4672      2.00000
     17      17.8793      0.00000
     18      18.5805      0.00000
     19      19.1914      0.00000
     20      21.2458      0.00000
     21      21.3854      0.00000
     22      23.9311      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8233      2.00000
      2      -7.9490      2.00000
      3      -2.3657      2.00000
      4      -1.7064      2.00000
      5       1.5893      2.00000
      6       2.4957      2.00000
      7       3.7413      2.00000
      8       4.8623      2.00000
      9       5.4044      2.00000
     10       5.4700      2.00000
     11       6.6515      2.00000
     12       7.4081      2.00000
     13       8.0213      2.00000
     14      11.2551      2.00000
     15      14.5761      2.00000
     16      16.3043      2.00000
     17      17.1772      0.19815
     18      17.3486      0.00021
     19      17.3853      0.00002
     20      18.9000      0.00000
     21      20.0201      0.00000
     22      21.4353      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3199      2.00000
      2      -5.7399      2.00000
      3      -4.8077      2.00000
      4      -2.8579      2.00000
      5      -1.1438      2.00000
      6      -0.9126      2.00000
      7       2.6167      2.00000
      8       5.6669      2.00000
      9       5.7254      2.00000
     10       6.0311      2.00000
     11       7.5085      2.00000
     12       8.0349      2.00000
     13       9.4236      2.00000
     14       9.8088      2.00000
     15      11.2262      2.00000
     16      14.0431      2.00000
     17      19.0742      0.00000
     18      19.2535      0.00000
     19      19.3727      0.00000
     20      20.6728      0.00000
     21      20.8124      0.00000
     22      21.8843      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4527      2.00000
      2      -6.1356      2.00000
      3      -2.7834      2.00000
      4      -1.7486      2.00000
      5       0.0444      2.00000
      6       0.8111      2.00000
      7       1.8687      2.00000
      8       3.3930      2.00000
      9       3.8261      2.00000
     10       4.2612      2.00000
     11       4.7420      2.00000
     12       7.8942      2.00000
     13       9.3916      2.00000
     14      10.0204      2.00000
     15      15.5485      2.00000
     16      17.6208      0.00000
     17      18.1168      0.00000
     18      18.5715      0.00000
     19      20.4073      0.00000
     20      20.9130      0.00000
     21      21.8429      0.00000
     22      22.9758      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1963      2.00000
      2      -8.0837      2.00000
      3      -0.4900      2.00000
      4       0.6284      2.00000
      5       1.6572      2.00000
      6       1.7606      2.00000
      7       2.9811      2.00000
      8       4.0949      2.00000
      9       4.2065      2.00000
     10       4.6943      2.00000
     11       4.7377      2.00000
     12       7.4553      2.00000
     13       7.5296      2.00000
     14      10.8567      2.00000
     15      14.7380      2.00000
     16      15.9002      2.00000
     17      18.0402      0.00000
     18      18.2931      0.00000
     19      20.0303      0.00000
     20      20.7741      0.00000
     21      21.8033      0.00000
     22      22.8465      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
  9.238  12.263   0.001   0.001   0.000  -0.003  -0.001  -0.001
 12.263  16.276   0.001   0.001   0.001  -0.004  -0.002  -0.001
  0.001   0.001  -3.478   0.000  -0.000   6.802  -0.001  -0.000
  0.001   0.001   0.000  -3.469  -0.002  -0.001   6.788   0.003
  0.000   0.001  -0.000  -0.002  -3.477  -0.000   0.003   6.801
 -0.003  -0.004   6.802  -0.001  -0.000 -15.389   0.002   0.001
 -0.001  -0.002  -0.001   6.788   0.003   0.002 -15.364  -0.007
 -0.001  -0.001  -0.000   0.003   6.801   0.001  -0.007 -15.386
 total augmentation occupancy for first ion, spin component:           1
  8.851  -4.230  -0.044  -0.052  -0.082   0.003  -0.003  -0.007
 -4.230   2.211   0.014   0.024   0.043  -0.005  -0.000   0.002
 -0.044   0.014   1.736   0.071   0.034   0.166   0.011   0.004
 -0.052   0.024   0.071   1.489  -0.001   0.011   0.098   0.007
 -0.082   0.043   0.034  -0.001   1.787   0.004   0.007   0.171
  0.003  -0.005   0.166   0.011   0.004   0.019   0.001   0.000
 -0.003  -0.000   0.011   0.098   0.007   0.001   0.012   0.001
 -0.007   0.002   0.004   0.007   0.171   0.000   0.001   0.019


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


    CHARGE:  cpu time    0.0876: real time    0.0878
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    0.2156: real time    0.2156
    STRESS:  cpu time    0.4474: real time    0.4474
    FORCOR:  cpu time    0.0480: real time    0.0480
    FORHAR:  cpu time    0.0129: real time    0.0129
    MIXING:  cpu time    0.0009: real time    0.0009
    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   149.53378   149.53378   149.53378
  Ewald    -481.84309  -465.17636  -595.78961    -7.89012    -9.40230    42.44011
  Hartree    18.79511    27.06374    24.78232    -5.16855    -8.85564     8.43974
  E(xc)    -126.78949  -126.74158  -126.87197    -0.00225    -0.16757     0.22669
  Local     -34.72413   -57.81494    50.69400    12.81425    17.16718   -44.12805
  n-local   -24.75023   -24.56305   -37.68603     0.37495     2.11860     1.10850
  augment    -3.30171    -3.30621    -3.06101    -0.00975    -0.00838    -0.05195
  Kinetic   517.74479   517.44389   627.00919    -3.32003   -15.94258   -13.74078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      14.66503    16.43927    88.61066    -3.20151   -15.09069    -5.70573
  in kB     668.28648   749.13855  4037.99399  -145.89298  -687.68376  -260.01045
  external pressure =     1818.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       35.16
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.385135903     0.187279131  0.195932563 -0.266980399
     2.912869823 -0.497239401  1.678379161     0.208537198 -0.110334725  0.201203354
     0.350357698 -3.282279756 -2.163045686     0.041884200 -0.211080485 -0.135226153

  length of vectors
     2.765545951  3.398384062  3.946501939     0.380449176  0.310071450  0.254156191


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.775E+00 0.449E+01 0.546E+00   -.112E+01 -.546E+01 -.992E+00   0.348E+00 0.967E+00 0.440E+00   -.143E-03 -.807E-04 0.230E-04
   -.775E+00 -.449E+01 -.546E+00   0.112E+01 0.546E+01 0.992E+00   -.348E+00 -.967E+00 -.440E+00   0.143E-03 0.807E-04 -.230E-04
   0.775E+00 0.449E+01 0.546E+00   -.112E+01 -.546E+01 -.992E+00   0.348E+00 0.967E+00 0.440E+00   -.143E-03 -.807E-04 0.230E-04
   -.775E+00 -.449E+01 -.546E+00   0.112E+01 0.546E+01 0.992E+00   -.348E+00 -.967E+00 -.440E+00   0.143E-03 0.807E-04 -.230E-04
   0.775E+00 0.449E+01 0.546E+00   -.112E+01 -.546E+01 -.992E+00   0.348E+00 0.967E+00 0.440E+00   -.143E-03 -.807E-04 0.230E-04
   -.775E+00 -.449E+01 -.546E+00   0.112E+01 0.546E+01 0.992E+00   -.348E+00 -.967E+00 -.440E+00   0.143E-03 0.807E-04 -.230E-04
   0.775E+00 0.449E+01 0.546E+00   -.112E+01 -.546E+01 -.992E+00   0.348E+00 0.967E+00 0.440E+00   -.143E-03 -.807E-04 0.230E-04
   -.775E+00 -.449E+01 -.546E+00   0.112E+01 0.546E+01 0.992E+00   -.348E+00 -.967E+00 -.440E+00   0.143E-03 0.807E-04 -.230E-04
 -----------------------------------------------------------------------------------------------
   0.448E-12 0.598E-12 0.155E-11   -.822E-14 -.355E-14 0.822E-14   0.111E-15 0.000E+00 -.555E-16   -.120E-13 -.347E-13 -.373E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80733     -2.03241     -1.50095         0.001694     -0.002599     -0.006384
      2.18352     -2.49576     -1.59700        -0.001694      0.002599      0.006384
      2.08859     -0.63989      0.41976         0.001694     -0.002599     -0.006384
      3.46478     -1.10324      0.32371        -0.001694      0.002599      0.006384
      1.64103      0.25261     -1.11199         0.001694     -0.002599     -0.006384
      3.01722     -0.21074     -1.20804        -0.001694      0.002599      0.006384
      3.27264     -1.63715     -1.35433         0.001694     -0.002599     -0.006384
      4.64883     -2.10050     -1.45038        -0.001694      0.002599      0.006384
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.23593300 eV

  energy  without entropy=      -50.23085698  energy(sigma->0) =      -50.23339499
 
 d Force = 0.8729939E-04[ 0.120E-05, 0.173E-03]  d Energy = 0.8799712E-04-0.698E-06
 d Force = 0.9006131E-02[ 0.871E-02, 0.930E-02]  d Ewald  = 0.9006184E-02-0.529E-07


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


    POTLOK:  cpu time    0.0474: real time    0.0474


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    5.0535: real time    5.0542
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    47771. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2576. kBytes
   fftplans  :       3058. kBytes
   grid      :       5085. kBytes
   one-center:         24. kBytes
   wavefun   :       7028. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      273.472
                            User time (sec):      247.715
                          System time (sec):       25.757
                         Elapsed time (sec):      274.034
  
                   Maximum memory used (kb):      132528.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       271775
                          Major page faults:            6
                 Voluntary context switches:          590
