 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.05.29  18:29:00
 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-   8 1.19   4 1.51   2 1.69   6 1.82   5 2.05   5 2.05
   2  0.375  0.375  0.875-   7 1.19   3 1.51   1 1.69   5 1.82   6 2.05   6 2.05
   3  0.125  0.625  0.125-   6 1.19   2 1.51   4 1.69   8 1.82   7 2.05   7 2.05
   4  0.375  0.875  0.375-   5 1.19   1 1.51   3 1.69   7 1.82   8 2.05   8 2.05
   5  0.625  0.125  0.125-   4 1.19   8 1.51   6 1.69   2 1.82   1 2.05   1 2.05
   6  0.875  0.375  0.375-   3 1.19   7 1.51   5 1.69   1 1.82   2 2.05   2 2.05
   7  0.625  0.625  0.625-   2 1.19   6 1.51   8 1.69   4 1.82   3 2.05   3 2.05
   8  0.875  0.875  0.875-   1 1.19   5 1.51   7 1.69   3 1.82   4 2.05   4 2.05
 
  LATTYP: Found a triclinic cell.
 ALAT       =     4.5196036615
 B/A-ratio  =     1.5068607713
 C/A-ratio  =     1.8601048682
 COS(alpha) =     0.0119104716
 COS(beta)  =     0.5680757143
 COS(gamma) =     0.8130272441
  
  Lattice vectors:
  
 A1 = (  -3.5671193205,   2.6600832443,   0.7914759279)
 A2 = (  -2.0534915317,   5.7647498365,   2.9887394227)
 A3 = (  -7.1155100808,  -0.0956358614,  -4.4762658518)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     2.0468262382
 B/A-ratio  =     1.3568918520
 C/A-ratio  =     1.1040516232
 COS(alpha) =     0.0112580284
 COS(beta)  =     0.2485428428
 COS(gamma) =     0.5027183907
  
  Lattice vectors:
  
 A1 = (   0.7568138944,   1.5523332961,   1.0986317474)
 A2 = (   1.2624244775,   2.1235724566,  -1.2689527539)
 A3 = (  -1.7835596602,   1.3300416221,   0.3957379639)
 
   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       =     2.0468262382
 B/A-ratio  =     1.3568918520
 C/A-ratio  =     1.1040516232
 COS(alpha) =     0.0112580284
 COS(beta)  =     0.2485428428
 COS(gamma) =     0.5027183907
  
  Lattice vectors:
  
 A1 = (   0.7568138944,   1.5523332961,   1.0986317474)
 A2 = (   1.2624244775,   2.1235724566,  -1.2689527539)
 A3 = (  -1.7835596602,   1.3300416221,   0.3957379639)
 
   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       =     2.0468262382
 B/A-ratio  =     1.3568918520
 C/A-ratio  =     1.1040516232
 COS(alpha) =     0.0112580284
 COS(beta)  =     0.2485428428
 COS(gamma) =     0.5027183907
  
  Lattice vectors:
  
 A1 = (   0.7568138944,   1.5523332961,   1.0986317474)
 A2 = (   1.2624244775,   2.1235724566,  -1.2689527539)
 A3 = (  -1.7835596602,   1.3300416221,   0.3957379639)
 
   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 :      10.6569

  direct lattice vectors                    reciprocal lattice vectors
     0.756813894  1.552333296  1.098631747     0.237230193  0.165495013  0.512963034
     1.262424477  2.123572457 -1.268952754     0.079470466  0.211973037 -0.354256244
    -1.783559660  1.330041622  0.395737964    -0.403763019  0.220261135 -0.033082270

  length of vectors
     2.046826238  2.777321845  2.259801831     0.588895439  0.420411238  0.461122521

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

  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)
     0.010882795 -0.074716148 -0.015703065     0.250000000 -0.000000000 -0.000000000
     0.060404186 -0.001036012 -0.040146747    -0.000000000  0.250000000 -0.000000000
     0.029653774  0.020686877  0.064120379     0.000000000 -0.000000000  0.250000000

  Length of vectors
     0.077120194  0.072536199  0.073611930

  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
  0.050470 -0.027533  0.004135      2.000000
  0.061353 -0.102249 -0.011568      2.000000
  0.028705  0.121900  0.035541      2.000000
  0.039588  0.047184  0.019838      2.000000
  0.110875 -0.028569 -0.036011      2.000000
  0.121757 -0.103285 -0.051715      2.000000
  0.089109  0.120864 -0.004605      2.000000
  0.099992  0.046147 -0.020308      2.000000
 -0.070338 -0.025461  0.084429      2.000000
 -0.059455 -0.100177  0.068726      2.000000
 -0.092104  0.123972  0.115835      2.000000
 -0.081221  0.049256  0.100132      2.000000
 -0.009934 -0.026497  0.044282      2.000000
  0.000949 -0.101213  0.028579      2.000000
 -0.031699  0.122936  0.075688      2.000000
 -0.020817  0.048220  0.059985      2.000000
  0.080124 -0.006846  0.068256      2.000000
  0.091007 -0.081562  0.052553      2.000000
  0.058359  0.142587  0.099662      2.000000
  0.069241  0.067870  0.083959      2.000000
  0.140528 -0.007882  0.028109      2.000000
  0.151411 -0.082598  0.012406      2.000000
  0.118763  0.141551  0.059515      2.000000
  0.129646  0.066834  0.043812      2.000000
 -0.040684 -0.004774  0.148549      2.000000
 -0.029801 -0.079490  0.132846      2.000000
 -0.062450  0.144659  0.179955      2.000000
 -0.051567  0.069942  0.164252      2.000000
  0.019720 -0.005810  0.108402      2.000000
  0.030603 -0.080526  0.092699      2.000000
 -0.002046  0.143623  0.139809      2.000000
  0.008837  0.068906  0.124105      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 =  25200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   7175
   dimension x,y,z NGX =    30 NGY =   28 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   56 NGZF=   60
   support grid    NGXF=    60 NGYF=   56 NGZF=   60
   ions per type =               8
   NGX,Y,Z   is equivalent  to a cutoff of  13.85, 13.07, 13.48 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  27.71, 26.15, 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.   7.19  7.11  7.39*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=  -0.296E-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.               =       5.33        35.96
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.487857  2.811642 30.119470  2.213719
  Thomas-Fermi vector in A             =   2.600965
 
 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 :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.05047038 -0.02753264  0.00413528       0.031
   0.06135317 -0.10224879 -0.01156778       0.031
   0.02870479  0.12189965  0.03554141       0.031
   0.03958758  0.04718351  0.01983835       0.031
   0.11087456 -0.02856865 -0.03601146       0.031
   0.12175736 -0.10328480 -0.05171453       0.031
   0.08910897  0.12086364 -0.00460533       0.031
   0.09999177  0.04614749 -0.02030840       0.031
  -0.07033799 -0.02546062  0.08442878       0.031
  -0.05945520 -0.10017677  0.06872571       0.031
  -0.09210358  0.12397168  0.11583491       0.031
  -0.08122079  0.04925553  0.10013184       0.031
  -0.00993381 -0.02649663  0.04428203       0.031
   0.00094899 -0.10121278  0.02857897       0.031
  -0.03169940  0.12293567  0.07568816       0.031
  -0.02081660  0.04821952  0.05998510       0.031
   0.08012415 -0.00684577  0.06825566       0.031
   0.09100695 -0.08156191  0.05255260       0.031
   0.05835856  0.14258653  0.09966179       0.031
   0.06924136  0.06787038  0.08395873       0.031
   0.14052834 -0.00788178  0.02810892       0.031
   0.15141113 -0.08259793  0.01240585       0.031
   0.11876275  0.14155052  0.05951505       0.031
   0.12964554  0.06683437  0.04381198       0.031
  -0.04068422 -0.00477374  0.14854916       0.031
  -0.02980142 -0.07948989  0.13284609       0.031
  -0.06244981  0.14465856  0.17995529       0.031
  -0.05156701  0.06994241  0.16425222       0.031
   0.01971997 -0.00580975  0.10840241       0.031
   0.03060276 -0.08052590  0.09269934       0.031
  -0.00204562  0.14362254  0.13980854       0.031
   0.00883717  0.06890640  0.12410547       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):
   1.71761677 -0.55060258  1.82011444
   3.11808735 -1.30286027  2.38986503
   2.22322736  0.02063658 -0.54747006
   3.62369793 -0.73162111  0.02228052
   0.96080288 -2.10293588  0.72148269
   2.36127345 -2.85519356  1.29123328
   3.50117643 -1.88064421  1.42437647
   4.90164701 -2.63290189  1.99412706
 


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


 k-point   1 :   0.1250 0.1250 0.1250  plane waves:    1419
 k-point   2 :   0.3750 0.1250 0.1250  plane waves:    1417
 k-point   3 :  -0.3750 0.1250 0.1250  plane waves:    1428
 k-point   4 :  -0.1250 0.1250 0.1250  plane waves:    1421
 k-point   5 :   0.1250 0.3750 0.1250  plane waves:    1426
 k-point   6 :   0.3750 0.3750 0.1250  plane waves:    1416
 k-point   7 :  -0.3750 0.3750 0.1250  plane waves:    1425
 k-point   8 :  -0.1250 0.3750 0.1250  plane waves:    1425
 k-point   9 :   0.1250-0.3750 0.1250  plane waves:    1426
 k-point  10 :   0.3750-0.3750 0.1250  plane waves:    1426
 k-point  11 :  -0.3750-0.3750 0.1250  plane waves:    1438
 k-point  12 :  -0.1250-0.3750 0.1250  plane waves:    1430
 k-point  13 :   0.1250-0.1250 0.1250  plane waves:    1423
 k-point  14 :   0.3750-0.1250 0.1250  plane waves:    1428
 k-point  15 :  -0.3750-0.1250 0.1250  plane waves:    1432
 k-point  16 :  -0.1250-0.1250 0.1250  plane waves:    1422
 k-point  17 :   0.1250 0.1250 0.3750  plane waves:    1416
 k-point  18 :   0.3750 0.1250 0.3750  plane waves:    1415
 k-point  19 :  -0.3750 0.1250 0.3750  plane waves:    1417
 k-point  20 :  -0.1250 0.1250 0.3750  plane waves:    1411
 k-point  21 :   0.1250 0.3750 0.3750  plane waves:    1427
 k-point  22 :   0.3750 0.3750 0.3750  plane waves:    1426
 k-point  23 :  -0.3750 0.3750 0.3750  plane waves:    1414
 k-point  24 :  -0.1250 0.3750 0.3750  plane waves:    1418
 k-point  25 :   0.1250-0.3750 0.3750  plane waves:    1427
 k-point  26 :   0.3750-0.3750 0.3750  plane waves:    1422
 k-point  27 :  -0.3750-0.3750 0.3750  plane waves:    1425
 k-point  28 :  -0.1250-0.3750 0.3750  plane waves:    1433
 k-point  29 :   0.1250-0.1250 0.3750  plane waves:    1412
 k-point  30 :   0.3750-0.1250 0.3750  plane waves:    1420
 k-point  31 :  -0.3750-0.1250 0.3750  plane waves:    1425
 k-point  32 :  -0.1250-0.1250 0.3750  plane waves:    1415

 maximum and minimum number of plane-waves per node :      1438     1411

 maximum number of plane-waves:      1438
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


 serial   3D FFT for wavefunctions

 total amount of memory used by VASP MPI-rank0    51173. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3129. kBytes
   fftplans  :       3594. kBytes
   grid      :       5967. kBytes
   one-center:         24. kBytes
   wavefun   :       8459. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 56   NGZ  = 60)
  gives a total of   3375 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         3392 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.507
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0005: real time    0.0005


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


    POTLOK:  cpu time    0.0196: real time    0.0196
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4201: real time    0.4201
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4419: real time    0.4420

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1188920E+03  (-0.1933217E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.79782236
  -Hartree energ DENC   =       -86.99369271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.13848669
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00510069
  eigenvalues    EBANDS =       160.57005209
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       118.89199036 eV

  energy without entropy =      118.89709106  energy(sigma->0) =      118.89454071


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




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


     EDDAV:  cpu time    0.6303: real time    0.6304
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6309: real time    0.6309

 eigenvalue-minimisations  :  1826
 total energy-change (2. order) :-0.1687612E+03  (-0.1533710E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.79782236
  -Hartree energ DENC   =       -86.99369271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.13848669
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00168190
  eigenvalues    EBANDS =        -8.19455340
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.86919632 eV

  energy without entropy =      -49.86751443  energy(sigma->0) =      -49.86835538


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




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


     EDDAV:  cpu time    0.7512: real time    0.7512
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7518: real time    0.7518

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.7466299E+01  (-0.7299522E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.79782236
  -Hartree energ DENC   =       -86.99369271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.13848669
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00410715
  eigenvalues    EBANDS =       -15.65842700
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -57.33549519 eV

  energy without entropy =      -57.33138803  energy(sigma->0) =      -57.33344161


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




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


     EDDAV:  cpu time    0.6842: real time    0.6843
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6846: real time    0.6846

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1330282E+00  (-0.1326577E+00)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.79782236
  -Hartree energ DENC   =       -86.99369271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.13848669
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00412983
  eigenvalues    EBANDS =       -15.79143249
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -57.46852335 eV

  energy without entropy =      -57.46439352  energy(sigma->0) =      -57.46645844


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




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


     EDDAV:  cpu time    0.5430: real time    0.5430
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5876: real time    0.5877

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.3202688E-02  (-0.3201668E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.9016605 magnetization 

 Broyden mixing:
  rms(total) = 0.16060E+01    rms(broyden)= 0.16059E+01
  rms(prec ) = 0.35283E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.79782236
  -Hartree energ DENC   =       -86.99369271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.13848669
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00413024
  eigenvalues    EBANDS =       -15.79463477
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -57.47172604 eV

  energy without entropy =      -57.46759580  energy(sigma->0) =      -57.46966092


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




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


    POTLOK:  cpu time    0.0214: real time    0.0214
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4771: real time    0.4771
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5431: real time    0.5431

 eigenvalue-minimisations  :  1572
 total energy-change (2. order) : 0.5191363E+01  (-0.4472674E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8611704 magnetization 

 Broyden mixing:
  rms(total) = 0.91576E+00    rms(broyden)= 0.91576E+00
  rms(prec ) = 0.17762E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1032
  2.1032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.79782236
  -Hartree energ DENC   =      -111.35770979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.97497830
  PAW double counting   =      1710.56563743    -1715.90187747
  entropy T*S    EENTRO =        -0.00182700
  eigenvalues    EBANDS =        12.70294356
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -52.28036352 eV

  energy without entropy =      -52.27853652  energy(sigma->0) =      -52.27945002


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




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


    POTLOK:  cpu time    0.0214: real time    0.0214
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5254: real time    0.5254
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5937: real time    0.5937

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) : 0.1353304E+01  (-0.4514752E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8225591 magnetization 

 Broyden mixing:
  rms(total) = 0.28077E+00    rms(broyden)= 0.28076E+00
  rms(prec ) = 0.33976E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1808
  2.1808  2.1808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.79782236
  -Hartree energ DENC   =      -137.26898103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.00267592
  PAW double counting   =      3223.36120824    -3229.35454147
  entropy T*S    EENTRO =        -0.00068748
  eigenvalues    EBANDS =        38.59577507
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.92705931 eV

  energy without entropy =      -50.92637183  energy(sigma->0) =      -50.92671557


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




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


    POTLOK:  cpu time    0.0236: real time    0.0236
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5979: real time    0.5979
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6818: real time    0.6818

 eigenvalue-minimisations  :  1570
 total energy-change (2. order) :-0.2544716E-01  (-0.3287312E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8194977 magnetization 

 Broyden mixing:
  rms(total) = 0.38656E-01    rms(broyden)= 0.38654E-01
  rms(prec ) = 0.74743E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7352
  1.2925  2.3227  1.5905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.79782236
  -Hartree energ DENC   =      -135.88784816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.96503874
  PAW double counting   =      3845.43703012    -3851.31585147
  entropy T*S    EENTRO =        -0.00129388
  eigenvalues    EBANDS =        37.11292673
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.95250647 eV

  energy without entropy =      -50.95121259  energy(sigma->0) =      -50.95185953


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




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


    POTLOK:  cpu time    0.0290: real time    0.0290
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7017: real time    0.7017
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0578: real time    0.0668
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7930: real time    0.8020

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) : 0.1137628E-02  (-0.8465298E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8183410 magnetization 

 Broyden mixing:
  rms(total) = 0.14647E-01    rms(broyden)= 0.14646E-01
  rms(prec ) = 0.22397E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8121
  1.0469  2.1471  2.1471  1.9071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.79782236
  -Hartree energ DENC   =      -137.11879857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.06327111
  PAW double counting   =      3916.95192236    -3922.84858432
  entropy T*S    EENTRO =        -0.00105957
  eigenvalues    EBANDS =        38.26438869
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.95136884 eV

  energy without entropy =      -50.95030928  energy(sigma->0) =      -50.95083906


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




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


    POTLOK:  cpu time    0.0304: real time    0.0304
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.6748: real time    0.6749
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0435: real time    0.0435
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7530: real time    0.7531

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) :-0.1281598E-03  (-0.6717712E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8182147 magnetization 

 Broyden mixing:
  rms(total) = 0.32177E-02    rms(broyden)= 0.32175E-02
  rms(prec ) = 0.57041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7669
  2.5183  2.5183  1.7585  1.0900  0.9491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.79782236
  -Hartree energ DENC   =      -137.20420859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.07288079
  PAW double counting   =      3916.80325106    -3922.68648646
  entropy T*S    EENTRO =        -0.00105554
  eigenvalues    EBANDS =        38.32663029
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.95149700 eV

  energy without entropy =      -50.95044146  energy(sigma->0) =      -50.95096923


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




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


    POTLOK:  cpu time    0.0222: real time    0.0222
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4988: real time    0.4988
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5657: real time    0.5657

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.5771775E-05  (-0.5615700E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8182923 magnetization 

 Broyden mixing:
  rms(total) = 0.77735E-03    rms(broyden)= 0.77735E-03
  rms(prec ) = 0.15112E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7798
  2.5825  2.0989  2.0989  1.9065  0.9959  0.9959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.79782236
  -Hartree energ DENC   =      -137.17226591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.07145535
  PAW double counting   =      3916.67549316    -3922.55423518
  entropy T*S    EENTRO =        -0.00107048
  eigenvalues    EBANDS =        38.29162883
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.95150278 eV

  energy without entropy =      -50.95043229  energy(sigma->0) =      -50.95096753


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




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


    POTLOK:  cpu time    0.0229: real time    0.0229
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4903: real time    0.4903
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5159: real time    0.5159

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.8895111E-06  (-0.5278991E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8182923 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.79782236
  -Hartree energ DENC   =      -137.17550072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.07179488
  PAW double counting   =      3917.27049491    -3923.14965245
  entropy T*S    EENTRO =        -0.00107598
  eigenvalues    EBANDS =        38.29494602
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.95150189 eV

  energy without entropy =      -50.95042591  energy(sigma->0) =      -50.95096390


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8538       2 -44.8538       3 -44.8538       4 -44.8538       5 -44.8538
       6 -44.8538       7 -44.8538       8 -44.8538
 
 
 
 E-fermi :  11.2295     XC(G=0): -13.5217     alpha+bet :-18.8091

 Fermi energy:        11.2295228913

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0359      2.00000
      2      -6.9997      2.00000
      3      -4.7769      2.00000
      4      -4.5349      2.00000
      5      -1.8233      2.00000
      6      -1.2740      2.00000
      7      -0.4342      2.00000
      8       0.1881      2.00000
      9       2.5305      2.00000
     10       2.9943      2.00000
     11       5.8333      2.00000
     12       7.1547      2.00000
     13       7.6284      2.00000
     14       8.4608      2.00000
     15       9.3046      2.00000
     16       9.8623      2.00000
     17      11.4549      0.00144
     18      12.1486      0.00000
     19      12.4519      0.00000
     20      14.1374      0.00000
     21      16.8548      0.00000
     22      16.9479      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8460      2.00000
      2      -7.8948      2.00000
      3      -7.5428      2.00000
      4      -4.4954      2.00000
      5      -1.2245      2.00000
      6      -0.4856      2.00000
      7       1.1131      2.00000
      8       2.3948      2.00000
      9       2.8619      2.00000
     10       3.1852      2.00000
     11       3.6948      2.00000
     12       5.1094      2.00000
     13       6.6348      2.00000
     14       7.5671      2.00000
     15       8.2640      2.00000
     16      10.6592      2.00000
     17      12.3725      0.00000
     18      14.2591      0.00000
     19      14.7124      0.00000
     20      14.8688      0.00000
     21      16.1152      0.00000
     22      16.7430      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5209      2.00000
      2      -8.4769      2.00000
      3      -7.3890      2.00000
      4      -5.1100      2.00000
      5      -0.6679      2.00000
      6       0.1194      2.00000
      7       1.3127      2.00000
      8       2.0180      2.00000
      9       3.0245      2.00000
     10       3.8425      2.00000
     11       4.1723      2.00000
     12       4.5969      2.00000
     13       6.3928      2.00000
     14       6.5519      2.00000
     15       8.2813      2.00000
     16      10.2827      2.00000
     17      12.3615      0.00000
     18      12.9470      0.00000
     19      15.0152      0.00000
     20      15.9504      0.00000
     21      17.3087      0.00000
     22      17.7854      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9303      2.00000
      2      -6.4114      2.00000
      3      -5.9870      2.00000
      4      -5.3651      2.00000
      5      -0.8379      2.00000
      6       0.0420      2.00000
      7       0.7692      2.00000
      8       0.9011      2.00000
      9       1.0465      2.00000
     10       1.2061      2.00000
     11       6.5235      2.00000
     12       7.5260      2.00000
     13       7.6726      2.00000
     14       8.5250      2.00000
     15       9.1300      2.00000
     16       9.7589      2.00000
     17      10.3186      2.00000
     18      11.8189      0.00000
     19      14.2754      0.00000
     20      14.3803      0.00000
     21      14.8764      0.00000
     22      16.9090      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8526      2.00000
      2      -9.2042      2.00000
      3      -4.7568      2.00000
      4      -4.1920      2.00000
      5      -2.2593      2.00000
      6      -1.1345      2.00000
      7      -0.1999      2.00000
      8       2.5120      2.00000
      9       2.9850      2.00000
     10       3.4797      2.00000
     11       3.6998      2.00000
     12       4.8430      2.00000
     13       6.3305      2.00000
     14       6.5567      2.00000
     15       9.9713      2.00000
     16      10.5183      2.00000
     17      12.8662      0.00000
     18      13.5455      0.00000
     19      14.5328      0.00000
     20      17.2933      0.00000
     21      17.6360      0.00000
     22      18.2369      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4473      2.00000
      2      -9.1194      2.00000
      3      -7.6809      2.00000
      4      -4.4595      2.00000
      5      -1.5153      2.00000
      6      -0.2981      2.00000
      7      -0.1273      2.00000
      8       0.4946      2.00000
      9       1.6637      2.00000
     10       3.9834      2.00000
     11       5.0687      2.00000
     12       5.9737      2.00000
     13       7.7053      2.00000
     14       8.2722      2.00000
     15       8.9844      2.00000
     16       9.0882      2.00000
     17      13.5391      0.00000
     18      14.7311      0.00000
     19      15.4788      0.00000
     20      16.5991      0.00000
     21      16.7206      0.00000
     22      18.1048      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9595      2.00000
      2      -8.0547      2.00000
      3      -7.1555      2.00000
      4      -6.3601      2.00000
      5      -1.4006      2.00000
      6      -1.2475      2.00000
      7       0.2839      2.00000
      8       2.5740      2.00000
      9       3.5483      2.00000
     10       4.2576      2.00000
     11       4.6039      2.00000
     12       4.8438      2.00000
     13       4.8460      2.00000
     14       8.6618      2.00000
     15       9.2567      2.00000
     16       9.5195      2.00000
     17      13.2298      0.00000
     18      14.7067      0.00000
     19      15.8518      0.00000
     20      16.9322      0.00000
     21      17.0074      0.00000
     22      18.7988      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0421      2.00000
      2      -8.2216      2.00000
      3      -6.2262      2.00000
      4      -5.0555      2.00000
      5      -0.1444      2.00000
      6      -0.0550      2.00000
      7       0.8064      2.00000
      8       0.9082      2.00000
      9       1.3983      2.00000
     10       2.1218      2.00000
     11       4.3640      2.00000
     12       5.9744      2.00000
     13       7.6050      2.00000
     14       8.2552      2.00000
     15       8.3528      2.00000
     16       8.3582      2.00000
     17      12.5215      0.00000
     18      13.7335      0.00000
     19      16.2747      0.00000
     20      17.4244      0.00000
     21      18.1735      0.00000
     22      18.1980      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.1196      2.00000
      2      -8.7300      2.00000
      3      -4.8981      2.00000
      4      -3.7942      2.00000
      5      -2.7336      2.00000
      6      -0.7789      2.00000
      7      -0.3628      2.00000
      8       1.5481      2.00000
      9       2.5052      2.00000
     10       3.3263      2.00000
     11       3.8214      2.00000
     12       4.8886      2.00000
     13       7.2675      2.00000
     14       7.3054      2.00000
     15       9.7440      2.00000
     16      10.9202      1.99999
     17      12.5755      0.00000
     18      14.5842      0.00000
     19      15.0393      0.00000
     20      15.8367      0.00000
     21      17.4263      0.00000
     22      19.0752      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5813      2.00000
      2      -7.4691      2.00000
      3      -6.6658      2.00000
      4      -5.7298      2.00000
      5      -2.1278      2.00000
      6      -1.2274      2.00000
      7       0.1700      2.00000
      8       1.5187      2.00000
      9       1.9726      2.00000
     10       2.1975      2.00000
     11       4.9580      2.00000
     12       7.0969      2.00000
     13       7.8472      2.00000
     14       8.3071      2.00000
     15       9.0870      2.00000
     16      10.0078      2.00000
     17      14.0294      0.00000
     18      14.6918      0.00000
     19      15.0745      0.00000
     20      16.3988      0.00000
     21      17.9906      0.00000
     22      18.7146      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8697      2.00000
      2      -8.5123      2.00000
      3      -8.4421      2.00000
      4      -6.4476      2.00000
      5      -1.3441      2.00000
      6       0.0633      2.00000
      7       1.2371      2.00000
      8       2.3640      2.00000
      9       3.0394      2.00000
     10       4.4029      2.00000
     11       4.5669      2.00000
     12       5.6898      2.00000
     13       5.7731      2.00000
     14       6.6842      2.00000
     15       6.7453      2.00000
     16       8.8471      2.00000
     17      14.3039      0.00000
     18      15.7190      0.00000
     19      15.8213      0.00000
     20      16.2525      0.00000
     21      18.3116      0.00000
     22      18.4453      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4124      2.00000
      2      -9.1528      2.00000
      3      -6.2226      2.00000
      4      -5.7824      2.00000
      5      -0.0148      2.00000
      6       0.4712      2.00000
      7       2.2414      2.00000
      8       2.3931      2.00000
      9       2.4555      2.00000
     10       2.6890      2.00000
     11       3.8934      2.00000
     12       4.6001      2.00000
     13       5.8436      2.00000
     14       6.1138      2.00000
     15       7.3893      2.00000
     16       8.9899      2.00000
     17      13.0775      0.00000
     18      14.3865      0.00000
     19      15.0297      0.00000
     20      15.5608      0.00000
     21      19.4839      0.00000
     22      19.5452      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.1216      2.00000
      2      -6.5267      2.00000
      3      -5.0554      2.00000
      4      -4.0089      2.00000
      5      -2.3495      2.00000
      6      -1.7373      2.00000
      7      -1.0152      2.00000
      8       1.2645      2.00000
      9       2.5068      2.00000
     10       2.8629      2.00000
     11       4.3647      2.00000
     12       6.8014      2.00000
     13       8.4863      2.00000
     14       9.1383      2.00000
     15       9.4051      2.00000
     16      11.1196      1.87979
     17      12.0184      0.00000
     18      12.9640      0.00000
     19      13.1126      0.00000
     20      13.1639      0.00000
     21      14.4667      0.00000
     22      17.5740      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2317      2.00000
      2      -7.1781      2.00000
      3      -6.6915      2.00000
      4      -5.3692      2.00000
      5      -1.2338      2.00000
      6      -1.1448      2.00000
      7       1.3655      2.00000
      8       1.6196      2.00000
      9       2.0686      2.00000
     10       3.0349      2.00000
     11       3.4901      2.00000
     12       6.8338      2.00000
     13       7.5609      2.00000
     14       7.7839      2.00000
     15       8.4753      2.00000
     16       9.3805      2.00000
     17      13.4595      0.00000
     18      14.3784      0.00000
     19      14.8298      0.00000
     20      15.1877      0.00000
     21      16.8109      0.00000
     22      17.7596      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0188      2.00000
      2      -9.1143      2.00000
      3      -6.9234      2.00000
      4      -6.3952      2.00000
      5       0.7044      2.00000
      6       1.1817      2.00000
      7       2.1956      2.00000
      8       2.2382      2.00000
      9       2.6417      2.00000
     10       4.0439      2.00000
     11       4.4449      2.00000
     12       4.4622      2.00000
     13       4.9877      2.00000
     14       5.8205      2.00000
     15       6.8468      2.00000
     16       8.8578      2.00000
     17      13.0577      0.00000
     18      13.6243      0.00000
     19      15.7927      0.00000
     20      16.5010      0.00000
     21      16.7992      0.00000
     22      17.5222      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7122      2.00000
      2      -6.7168      2.00000
      3      -6.3817      2.00000
      4      -6.0177      2.00000
      5      -0.0847      2.00000
      6       0.0171      2.00000
      7       0.9707      2.00000
      8       1.1968      2.00000
      9       2.9579      2.00000
     10       3.1107      2.00000
     11       5.4806      2.00000
     12       6.1060      2.00000
     13       6.5937      2.00000
     14       7.1645      2.00000
     15       7.8832      2.00000
     16       8.7774      2.00000
     17      10.6541      2.00000
     18      13.0472      0.00000
     19      13.6546      0.00000
     20      13.6825      0.00000
     21      15.8665      0.00000
     22      18.4880      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1880      2.00000
      2      -7.7215      2.00000
      3      -7.0283      2.00000
      4      -4.5248      2.00000
      5      -0.7783      2.00000
      6      -0.4578      2.00000
      7       0.8443      2.00000
      8       1.2269      2.00000
      9       1.4732      2.00000
     10       3.5964      2.00000
     11       4.4270      2.00000
     12       6.3613      2.00000
     13       6.7033      2.00000
     14       8.3854      2.00000
     15       8.5256      2.00000
     16       8.6419      2.00000
     17      13.6036      0.00000
     18      13.7660      0.00000
     19      14.2171      0.00000
     20      15.8735      0.00000
     21      17.4053      0.00000
     22      17.9540      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5333      2.00000
      2      -8.6077      2.00000
      3      -5.7223      2.00000
      4      -5.3084      2.00000
      5      -1.7763      2.00000
      6      -1.4335      2.00000
      7      -0.5218      2.00000
      8       1.5578      2.00000
      9       2.6825      2.00000
     10       4.5999      2.00000
     11       4.6975      2.00000
     12       4.8555      2.00000
     13       5.7245      2.00000
     14       8.0676      2.00000
     15      10.2848      2.00000
     16      10.8725      2.00000
     17      14.4479      0.00000
     18      15.3310      0.00000
     19      15.5001      0.00000
     20      16.2561      0.00000
     21      16.5361      0.00000
     22      17.3219      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.4045      2.00000
      2      -8.7351      2.00000
      3      -8.6696      2.00000
      4      -3.8253      2.00000
      5      -0.9073      2.00000
      6      -0.5775      2.00000
      7      -0.1403      2.00000
      8       0.7035      2.00000
      9       2.1916      2.00000
     10       4.0590      2.00000
     11       4.1659      2.00000
     12       5.2454      2.00000
     13       7.0993      2.00000
     14       8.6968      2.00000
     15       9.3756      2.00000
     16      10.1288      2.00000
     17      13.3050      0.00000
     18      13.8257      0.00000
     19      15.9326      0.00000
     20      16.5800      0.00000
     21      17.4731      0.00000
     22      18.1740      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5655      2.00000
      2      -9.1428      2.00000
      3      -6.3125      2.00000
      4      -5.1393      2.00000
      5      -1.0407      2.00000
      6       0.4344      2.00000
      7       0.9258      2.00000
      8       1.6318      2.00000
      9       3.1996      2.00000
     10       4.0994      2.00000
     11       4.3565      2.00000
     12       4.4290      2.00000
     13       6.2842      2.00000
     14       6.9048      2.00000
     15       8.9930      2.00000
     16      10.0360      2.00000
     17      12.1140      0.00000
     18      12.3725      0.00000
     19      16.0971      0.00000
     20      16.2316      0.00000
     21      16.7514      0.00000
     22      17.9722      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1658      2.00000
      2      -8.4741      2.00000
      3      -6.5537      2.00000
      4      -6.1163      2.00000
      5      -1.5472      2.00000
      6      -1.1466      2.00000
      7       1.2645      2.00000
      8       1.6884      2.00000
      9       2.5510      2.00000
     10       2.8035      2.00000
     11       4.8644      2.00000
     12       6.5076      2.00000
     13       7.2269      2.00000
     14       8.2342      2.00000
     15       8.8340      2.00000
     16       9.1992      2.00000
     17      11.9119      0.00000
     18      15.0768      0.00000
     19      15.3476      0.00000
     20      15.7906      0.00000
     21      16.5529      0.00000
     22      20.3135      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3252      2.00000
      2      -9.2223      2.00000
      3      -5.7505      2.00000
      4      -4.2687      2.00000
      5      -3.5019      2.00000
      6      -3.0928      2.00000
      7      -1.8085      2.00000
      8       0.0152      2.00000
      9       3.8469      2.00000
     10       4.9749      2.00000
     11       5.9514      2.00000
     12       6.9945      2.00000
     13       7.7288      2.00000
     14       9.3203      2.00000
     15      10.7091      2.00000
     16      11.3394      0.12017
     17      12.4221      0.00000
     18      14.1042      0.00000
     19      14.7422      0.00000
     20      15.6742      0.00000
     21      16.0847      0.00000
     22      18.5180      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1876      2.00000
      2      -8.2393      2.00000
      3      -7.8245      2.00000
      4      -4.6952      2.00000
      5      -3.1148      2.00000
      6      -2.9026      2.00000
      7      -0.8626      2.00000
      8       1.3470      2.00000
      9       2.7654      2.00000
     10       4.4519      2.00000
     11       6.6315      2.00000
     12       6.8753      2.00000
     13       7.6982      2.00000
     14       9.8873      2.00000
     15      10.0856      2.00000
     16      10.1898      2.00000
     17      13.5134      0.00000
     18      13.6345      0.00000
     19      14.1274      0.00000
     20      15.6796      0.00000
     21      17.1447      0.00000
     22      17.4513      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8269      2.00000
      2      -8.3294      2.00000
      3      -6.9419      2.00000
      4      -6.8813      2.00000
      5      -1.3598      2.00000
      6      -1.0197      2.00000
      7       1.2850      2.00000
      8       2.8517      2.00000
      9       3.2864      2.00000
     10       3.5719      2.00000
     11       4.9659      2.00000
     12       5.3001      2.00000
     13       5.6021      2.00000
     14       8.4216      2.00000
     15       8.4989      2.00000
     16       9.0442      2.00000
     17      12.8379      0.00000
     18      13.7880      0.00000
     19      14.5989      0.00000
     20      16.5326      0.00000
     21      18.4035      0.00000
     22      19.3195      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1312      2.00000
      2      -8.2747      2.00000
      3      -7.5288      2.00000
      4      -5.1099      2.00000
      5      -1.4265      2.00000
      6      -0.5796      2.00000
      7      -0.4755      2.00000
      8       1.1280      2.00000
      9       2.7279      2.00000
     10       4.2040      2.00000
     11       5.0542      2.00000
     12       5.4991      2.00000
     13       8.2844      2.00000
     14       8.4014      2.00000
     15       8.4621      2.00000
     16       9.2592      2.00000
     17      13.2544      0.00000
     18      14.2588      0.00000
     19      14.6259      0.00000
     20      15.6270      0.00000
     21      17.0923      0.00000
     22      19.7395      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.2009      2.00000
      2      -7.9045      2.00000
      3      -5.7830      2.00000
      4      -4.0415      2.00000
      5      -3.6613      2.00000
      6      -3.4332      2.00000
      7      -2.2102      2.00000
      8      -0.0950      2.00000
      9       3.6323      2.00000
     10       5.4045      2.00000
     11       5.6821      2.00000
     12       6.1515      2.00000
     13       9.0468      2.00000
     14       9.6995      2.00000
     15      10.6046      2.00000
     16      11.6124      0.00000
     17      13.7435      0.00000
     18      14.1084      0.00000
     19      14.4911      0.00000
     20      15.5124      0.00000
     21      15.6605      0.00000
     22      18.2715      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2232      2.00000
      2      -8.2331      2.00000
      3      -6.8720      2.00000
      4      -6.6000      2.00000
      5      -2.4370      2.00000
      6      -2.2853      2.00000
      7      -1.7455      2.00000
      8       2.5111      2.00000
      9       4.5163      2.00000
     10       5.4026      2.00000
     11       5.5305      2.00000
     12       6.7854      2.00000
     13       7.2130      2.00000
     14       7.9636      2.00000
     15       8.1773      2.00000
     16       8.6065      2.00000
     17      13.6030      0.00000
     18      15.0103      0.00000
     19      15.8195      0.00000
     20      16.7357      0.00000
     21      16.7493      0.00000
     22      18.7709      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9048      2.00000
      2      -8.3997      2.00000
      3      -8.1057      2.00000
      4      -7.4275      2.00000
      5      -1.0030      2.00000
      6       0.9315      2.00000
      7       1.6410      2.00000
      8       2.3873      2.00000
      9       3.2118      2.00000
     10       4.0203      2.00000
     11       5.1483      2.00000
     12       5.8196      2.00000
     13       6.0978      2.00000
     14       6.2810      2.00000
     15       6.5324      2.00000
     16       7.7372      2.00000
     17      14.0815      0.00000
     18      14.1806      0.00000
     19      15.1713      0.00000
     20      16.4265      0.00000
     21      19.1535      0.00000
     22      19.2069      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1550      2.00000
      2      -8.1005      2.00000
      3      -6.6481      2.00000
      4      -4.1755      2.00000
      5      -1.9826      2.00000
      6       0.2472      2.00000
      7       0.4855      2.00000
      8       1.9755      2.00000
      9       2.0986      2.00000
     10       2.5167      2.00000
     11       4.2784      2.00000
     12       5.1894      2.00000
     13       7.8706      2.00000
     14       8.0560      2.00000
     15       8.8887      2.00000
     16      10.5194      2.00000
     17      13.0523      0.00000
     18      13.5761      0.00000
     19      14.5167      0.00000
     20      15.2234      0.00000
     21      15.9296      0.00000
     22      18.3342      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8123      2.00000
      2      -8.0431      2.00000
      3      -5.8880      2.00000
      4      -5.0173      2.00000
      5      -2.1781      2.00000
      6      -1.4781      2.00000
      7      -0.1312      2.00000
      8       0.4962      2.00000
      9       2.2390      2.00000
     10       3.6767      2.00000
     11       4.9471      2.00000
     12       6.2394      2.00000
     13       6.6131      2.00000
     14       8.0881      2.00000
     15      10.2362      2.00000
     16      11.0035      1.99861
     17      14.6017      0.00000
     18      15.4467      0.00000
     19      15.7421      0.00000
     20      15.9411      0.00000
     21      16.9432      0.00000
     22      17.9508      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2873      2.00000
      2      -9.1505      2.00000
      3      -8.0850      2.00000
      4      -4.9895      2.00000
      5      -1.5743      2.00000
      6       0.1520      2.00000
      7       0.8945      2.00000
      8       2.2424      2.00000
      9       2.9863      2.00000
     10       3.6976      2.00000
     11       3.8605      2.00000
     12       4.9050      2.00000
     13       6.3204      2.00000
     14       7.3820      2.00000
     15       8.2270      2.00000
     16       9.0884      2.00000
     17      14.1196      0.00000
     18      14.7216      0.00000
     19      16.3463      0.00000
     20      17.2131      0.00000
     21      17.6373      0.00000
     22      19.5634      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2346      2.00000
      2      -9.2295      2.00000
      3      -6.8285      2.00000
      4      -5.8704      2.00000
      5       0.0811      2.00000
      6       0.9992      2.00000
      7       2.1502      2.00000
      8       2.4489      2.00000
      9       3.4142      2.00000
     10       3.8024      2.00000
     11       4.3958      2.00000
     12       4.5493      2.00000
     13       5.3987      2.00000
     14       5.6497      2.00000
     15       6.3624      2.00000
     16       9.1590      2.00000
     17      12.5732      0.00000
     18      14.9609      0.00000
     19      15.3587      0.00000
     20      16.0740      0.00000
     21      16.8217      0.00000
     22      17.3253      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
  9.421  12.510   0.002   0.005  -0.003  -0.010  -0.022   0.012
 12.510  16.610   0.003   0.007  -0.004  -0.013  -0.029   0.017
  0.002   0.003  -3.624  -0.006   0.000   7.085   0.007  -0.000
  0.005   0.007  -0.006  -3.630   0.004   0.007   7.094  -0.006
 -0.003  -0.004   0.000   0.004  -3.624  -0.000  -0.006   7.086
 -0.010  -0.013   7.085   0.007  -0.000 -15.940  -0.004  -0.001
 -0.022  -0.029   0.007   7.094  -0.006  -0.004 -15.951   0.006
  0.012   0.017  -0.000  -0.006   7.086  -0.001   0.006 -15.945
 total augmentation occupancy for first ion, spin component:           1
  9.039  -4.242   0.335   1.078  -0.624   0.046   0.166  -0.099
 -4.242   2.149  -0.167  -0.619   0.368  -0.023  -0.088   0.053
  0.335  -0.167   1.663   0.411  -0.070   0.135   0.029  -0.001
  1.078  -0.619   0.411   1.899  -0.186   0.030   0.156  -0.015
 -0.624   0.368  -0.070  -0.186   1.537  -0.001  -0.015   0.134
  0.046  -0.023   0.135   0.030  -0.001   0.014   0.004   0.000
  0.166  -0.088   0.029   0.156  -0.015   0.004   0.016  -0.002
 -0.099   0.053  -0.001  -0.015   0.134   0.000  -0.002   0.014


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


    CHARGE:  cpu time    0.0399: real time    0.0399
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.1007: real time    0.1007
    STRESS:  cpu time    0.2302: real time    0.2302
    FORCOR:  cpu time    0.0215: real time    0.0215
    FORHAR:  cpu time    0.0051: real time    0.0051
    MIXING:  cpu time    0.0007: real time    0.0007
    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   123.33301   123.33301   123.33301
  Ewald    -486.59877  -455.17867  -421.02266     5.94026   233.09657   -45.03819
  Hartree    49.07727    54.65989    33.44505     5.15801    50.63421     5.76722
  E(xc)    -125.05267  -125.08404  -125.11831     0.06645     0.14708     0.06793
  Local     -45.08436   -75.23809   -65.58821   -13.22085  -246.09494    21.60254
  n-local   -24.87144   -29.66983   -33.10981     2.29302    -9.33358     3.42063
  augment    -3.32292    -3.41127    -3.72233     0.08083    -0.31951     0.20189
  Kinetic   520.12244   558.63934   555.50392   -12.01345    48.76093   -10.92761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.60258    48.05035    63.72067   -11.69573    76.89075   -24.90559
  in kB     285.74626  1805.99395  2394.96999  -439.58931  2889.97339  -936.08794
  external pressure =     1495.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.426E+02 0.131E+02 0.724E+02   0.481E+02 -.185E+02 -.827E+02   -.826E+00 -.173E+01 0.614E+00   0.736E-03 0.202E-03 -.637E-03
   0.426E+02 -.131E+02 -.724E+02   -.481E+02 0.185E+02 0.827E+02   0.826E+00 0.173E+01 -.614E+00   -.736E-03 -.202E-03 0.637E-03
   -.426E+02 0.131E+02 0.724E+02   0.481E+02 -.185E+02 -.827E+02   -.826E+00 -.173E+01 0.614E+00   0.736E-03 0.202E-03 -.637E-03
   0.426E+02 -.131E+02 -.724E+02   -.481E+02 0.185E+02 0.827E+02   0.826E+00 0.173E+01 -.614E+00   -.736E-03 -.202E-03 0.637E-03
   -.426E+02 0.131E+02 0.724E+02   0.481E+02 -.185E+02 -.827E+02   -.826E+00 -.173E+01 0.614E+00   0.736E-03 0.202E-03 -.637E-03
   0.426E+02 -.131E+02 -.724E+02   -.481E+02 0.185E+02 0.827E+02   0.826E+00 0.173E+01 -.614E+00   -.736E-03 -.202E-03 0.637E-03
   -.426E+02 0.131E+02 0.724E+02   0.481E+02 -.185E+02 -.827E+02   -.826E+00 -.173E+01 0.614E+00   0.736E-03 0.202E-03 -.637E-03
   0.426E+02 -.131E+02 -.724E+02   -.481E+02 0.185E+02 0.827E+02   0.826E+00 0.173E+01 -.614E+00   -.736E-03 -.202E-03 0.637E-03
 -----------------------------------------------------------------------------------------------
   -.836E-12 0.823E-12 -.202E-12   0.000E+00 -.178E-13 0.000E+00   -.555E-15 -.178E-14 0.000E+00   -.771E-14 0.110E-13 -.132E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.71762     -0.55060      1.82011         4.618090     -7.222169     -9.643221
      3.11809     -1.30286      2.38987        -4.618090      7.222169      9.643221
      2.22323      0.02064     -0.54747         4.618090     -7.222169     -9.643221
      3.62370     -0.73162      0.02228        -4.618090      7.222169      9.643221
      0.96080     -2.10294      0.72148         4.618090     -7.222169     -9.643221
      2.36127     -2.85519      1.29123        -4.618090      7.222169      9.643221
      3.50118     -1.88064      1.42438         4.618090     -7.222169     -9.643221
      4.90165     -2.63290      1.99413        -4.618090      7.222169      9.643221
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.95150189 eV

  energy  without entropy=      -50.95042591  energy(sigma->0) =      -50.95096390
 


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


    POTLOK:  cpu time    0.0222: real time    0.0222


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




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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0195: real time    0.0195
     LOOP+:  cpu time    7.9934: real time    8.0027


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


    POTLOK:  cpu time    0.0203: real time    0.0203
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6223: real time    0.6223
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7041: real time    0.7041

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.3464570E+02  (-0.3521452E+03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.3214008 magnetization 

 Broyden mixing:
  rms(total) = 0.25322E+01    rms(broyden)= 0.25322E+01
  rms(prec ) = 0.38672E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1507.02435992
  -Hartree energ DENC   =       -36.12422131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.66242853
  PAW double counting   =      3916.42648514    -3922.30548990
  entropy T*S    EENTRO =        -0.00685881
  eigenvalues    EBANDS =       122.53090176
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.30580069 eV

  energy without entropy =      -16.29894188  energy(sigma->0) =      -16.30237128


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




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


    POTLOK:  cpu time    0.0282: real time    0.0282
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6902: real time    0.6903
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0607: real time    0.0607
    MIXING:  cpu time    0.0008: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7835: real time    0.7835

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) :-0.2876387E+02  (-0.3161507E+02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.3324555 magnetization 

 Broyden mixing:
  rms(total) = 0.15310E+01    rms(broyden)= 0.15310E+01
  rms(prec ) = 0.24516E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  0.6605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1507.02435992
  -Hartree energ DENC   =       -28.39805983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.80786418
  PAW double counting   =      5111.34772322    -5116.39410387
  entropy T*S    EENTRO =        -0.01188961
  eigenvalues    EBANDS =        86.06783748
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.06967454 eV

  energy without entropy =      -45.05778494  energy(sigma->0) =      -45.06372974


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




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


    POTLOK:  cpu time    0.0293: real time    0.0293
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.7401: real time    0.7401
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0512: real time    0.0512
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8249: real time    0.8249

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4140623E+00  (-0.9472798E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.3523221 magnetization 

 Broyden mixing:
  rms(total) = 0.11453E+01    rms(broyden)= 0.11453E+01
  rms(prec ) = 0.17136E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5926
  1.1117  2.0735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1507.02435992
  -Hartree energ DENC   =       -30.15600939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.95935246
  PAW double counting   =      3993.99170760    -3998.98718275
  entropy T*S    EENTRO =        -0.01414664
  eigenvalues    EBANDS =        88.03971261
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -44.65561223 eV

  energy without entropy =      -44.64146558  energy(sigma->0) =      -44.64853890


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




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


    POTLOK:  cpu time    0.0244: real time    0.0244
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.5337: real time    0.5337
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6046: real time    0.6046

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.7221619E+00  (-0.1687474E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.3482205 magnetization 

 Broyden mixing:
  rms(total) = 0.15189E+00    rms(broyden)= 0.15189E+00
  rms(prec ) = 0.23150E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3697
  2.1874  1.1180  0.8036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1507.02435992
  -Hartree energ DENC   =       -36.66100441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.63605299
  PAW double counting   =      2112.72452852    -2117.70452584
  entropy T*S    EENTRO =        -0.01607361
  eigenvalues    EBANDS =        94.57661808
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.93345036 eV

  energy without entropy =      -43.91737675  energy(sigma->0) =      -43.92541355


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




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


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5240: real time    0.5240
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5907: real time    0.5907

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.2341098E-01  (-0.1409119E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.3495650 magnetization 

 Broyden mixing:
  rms(total) = 0.94250E-01    rms(broyden)= 0.94250E-01
  rms(prec ) = 0.15767E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5987
  0.9407  1.1353  2.5058  1.8130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1507.02435992
  -Hartree energ DENC   =       -36.87277502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.66043710
  PAW double counting   =      2014.14446752    -2019.08329010
  entropy T*S    EENTRO =        -0.01598411
  eigenvalues    EBANDS =        94.69932937
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.95686134 eV

  energy without entropy =      -43.94087723  energy(sigma->0) =      -43.94886929


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




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


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5174: real time    0.5174
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5845: real time    0.5845

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.8919199E-02  (-0.1164278E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.3500859 magnetization 

 Broyden mixing:
  rms(total) = 0.97468E-02    rms(broyden)= 0.97466E-02
  rms(prec ) = 0.19213E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5076
  2.6947  1.7935  1.2304  0.9096  0.9096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1507.02435992
  -Hartree energ DENC   =       -36.91936214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.66989370
  PAW double counting   =      1905.12132521    -1909.97558939
  entropy T*S    EENTRO =        -0.01590638
  eigenvalues    EBANDS =        94.64290456
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.96578054 eV

  energy without entropy =      -43.94987416  energy(sigma->0) =      -43.95782735


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




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


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.6353: real time    0.6363
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7191: real time    0.7201

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1986539E-03  (-0.1262565E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.3501467 magnetization 

 Broyden mixing:
  rms(total) = 0.10074E-01    rms(broyden)= 0.10074E-01
  rms(prec ) = 0.13531E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6206
  2.8040  2.1076  1.5749  1.1365  1.1365  0.9645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1507.02435992
  -Hartree energ DENC   =       -36.96315398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.67524973
  PAW double counting   =      1890.99948194    -1895.84901856
  entropy T*S    EENTRO =        -0.01594094
  eigenvalues    EBANDS =        94.67644872
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.96597919 eV

  energy without entropy =      -43.95003826  energy(sigma->0) =      -43.95800873


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




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


    POTLOK:  cpu time    0.0291: real time    0.0291
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.7141: real time    0.7141
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.8079: real time    0.8079

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) : 0.2548387E-04  (-0.7040569E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.3502355 magnetization 

 Broyden mixing:
  rms(total) = 0.22571E-02    rms(broyden)= 0.22571E-02
  rms(prec ) = 0.34819E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5737
  2.6484  2.2625  1.5282  1.5282  1.0256  1.0256  0.9974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1507.02435992
  -Hartree energ DENC   =       -36.89678312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.66786206
  PAW double counting   =      1899.26817193    -1904.11485779
  entropy T*S    EENTRO =        -0.01598083
  eigenvalues    EBANDS =        94.61468015
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.96595371 eV

  energy without entropy =      -43.94997287  energy(sigma->0) =      -43.95796329


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




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


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7143: real time    0.7144
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.7462: real time    0.7462

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.5749093E-06  (-0.4427903E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.3502355 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1507.02435992
  -Hartree energ DENC   =       -36.89151928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.66714130
  PAW double counting   =      1901.43121014    -1906.27930898
  entropy T*S    EENTRO =        -0.01598151
  eigenvalues    EBANDS =        94.61155131
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.96595313 eV

  energy without entropy =      -43.94997162  energy(sigma->0) =      -43.95796238


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.1790       2 -45.1790       3 -45.1790       4 -45.1790       5 -45.1790
       6 -45.1790       7 -45.1790       8 -45.1790
 
 
 
 E-fermi :  12.0692     XC(G=0): -14.1492     alpha+bet :-18.8091

 Fermi energy:        12.0692028441

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7794      2.00000
      2      -3.5185      2.00000
      3      -1.7626      2.00000
      4      -1.3706      2.00000
      5      -1.0591      2.00000
      6       0.8282      2.00000
      7       1.8910      2.00000
      8       2.4855      2.00000
      9       3.3193      2.00000
     10       3.6359      2.00000
     11       6.0123      2.00000
     12       6.5445      2.00000
     13       8.0041      2.00000
     14       8.1532      2.00000
     15       8.5681      2.00000
     16       9.6889      2.00000
     17      10.8501      2.00000
     18      14.0048      0.00000
     19      14.4165      0.00000
     20      15.5623      0.00000
     21      17.6877      0.00000
     22      19.4558      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4238      2.00000
      2      -6.0893      2.00000
      3      -3.9681      2.00000
      4      -2.6163      2.00000
      5      -0.1560      2.00000
      6       2.0056      2.00000
      7       2.6674      2.00000
      8       4.0354      2.00000
      9       4.2960      2.00000
     10       4.8282      2.00000
     11       5.0437      2.00000
     12       7.2372      2.00000
     13       7.6041      2.00000
     14       9.5068      2.00000
     15      10.3048      2.00000
     16      11.2558      2.00000
     17      11.4031      2.00000
     18      11.7553      1.99999
     19      14.4009      0.00000
     20      14.5348      0.00000
     21      16.0819      0.00000
     22      17.7326      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.0993      2.00000
      2      -6.6321      2.00000
      3      -4.1973      2.00000
      4      -1.7930      2.00000
      5      -0.4183      2.00000
      6       1.3999      2.00000
      7       1.7859      2.00000
      8       2.4586      2.00000
      9       6.2699      2.00000
     10       6.5926      2.00000
     11       6.5985      2.00000
     12       7.7400      2.00000
     13       7.7652      2.00000
     14       8.0547      2.00000
     15       8.1962      2.00000
     16      10.3331      2.00000
     17      11.9837      1.77344
     18      13.6053      0.00000
     19      14.7091      0.00000
     20      15.5553      0.00000
     21      16.9299      0.00000
     22      17.2202      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6713      2.00000
      2      -3.4519      2.00000
      3      -2.5247      2.00000
      4      -2.1057      2.00000
      5       0.4938      2.00000
      6       0.6208      2.00000
      7       1.7775      2.00000
      8       2.3277      2.00000
      9       3.1706      2.00000
     10       4.0620      2.00000
     11       4.3016      2.00000
     12       6.2770      2.00000
     13       8.6175      2.00000
     14       9.7857      2.00000
     15      10.7888      2.00000
     16      11.1380      2.00000
     17      11.4876      2.00000
     18      11.6624      2.00000
     19      12.8332      0.00000
     20      14.7639      0.00000
     21      18.2578      0.00000
     22      19.0988      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4140      2.00000
      2      -7.1322      2.00000
      3      -1.7734      2.00000
      4      -0.3528      2.00000
      5      -0.2839      2.00000
      6       0.4589      2.00000
      7       1.2951      2.00000
      8       2.6518      2.00000
      9       3.6040      2.00000
     10       5.5371      2.00000
     11       5.6898      2.00000
     12       6.1976      2.00000
     13       7.1663      2.00000
     14       7.6390      2.00000
     15       8.7871      2.00000
     16      11.8210      1.99955
     17      14.3243      0.00000
     18      14.4483      0.00000
     19      14.9856      0.00000
     20      15.1187      0.00000
     21      16.6088      0.00000
     22      17.5942      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -7.7338      2.00000
      2      -6.8346      2.00000
      3      -5.7688      2.00000
      4      -2.0669      2.00000
      5      -0.1467      2.00000
      6       0.8796      2.00000
      7       1.4840      2.00000
      8       2.0899      2.00000
      9       4.1886      2.00000
     10       4.7071      2.00000
     11       6.5433      2.00000
     12       9.4540      2.00000
     13      10.3133      2.00000
     14      10.6974      2.00000
     15      10.7933      2.00000
     16      11.5913      2.00000
     17      12.5438      0.00000
     18      13.4473      0.00000
     19      13.9519      0.00000
     20      15.0320      0.00000
     21      15.1637      0.00000
     22      16.8885      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.4261      2.00000
      2      -5.1595      2.00000
      3      -4.6853      2.00000
      4      -3.5234      2.00000
      5      -2.4064      2.00000
      6      -0.7475      2.00000
      7       1.7539      2.00000
      8       3.9475      2.00000
      9       6.0777      2.00000
     10       6.4349      2.00000
     11       6.5136      2.00000
     12       8.0541      2.00000
     13       9.0599      2.00000
     14       9.4931      2.00000
     15      10.7369      2.00000
     16      12.2099      0.04660
     17      12.8770      0.00000
     18      14.7154      0.00000
     19      14.8837      0.00000
     20      15.7494      0.00000
     21      16.1730      0.00000
     22      16.4853      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6482      2.00000
      2      -6.0132      2.00000
      3      -2.4158      2.00000
      4      -1.6120      2.00000
      5      -1.0722      2.00000
      6       0.2172      2.00000
      7       2.1525      2.00000
      8       3.2664      2.00000
      9       3.6663      2.00000
     10       4.5760      2.00000
     11       5.0814      2.00000
     12       7.2947      2.00000
     13       8.0788      2.00000
     14       8.5829      2.00000
     15      10.5485      2.00000
     16      11.0040      2.00000
     17      13.3753      0.00000
     18      14.6908      0.00000
     19      14.9107      0.00000
     20      15.8231      0.00000
     21      15.9957      0.00000
     22      17.7423      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6266      2.00000
      2      -6.7815      2.00000
      3      -1.8383      2.00000
      4      -0.6197      2.00000
      5       0.9319      2.00000
      6       0.9374      2.00000
      7       1.5047      2.00000
      8       2.0994      2.00000
      9       3.2314      2.00000
     10       3.5997      2.00000
     11       4.0159      2.00000
     12       6.0937      2.00000
     13       8.1013      2.00000
     14       8.5916      2.00000
     15       9.6841      2.00000
     16      12.9841      0.00000
     17      13.8381      0.00000
     18      14.3721      0.00000
     19      14.7571      0.00000
     20      15.1882      0.00000
     21      16.6986      0.00000
     22      18.5173      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.9627      2.00000
      2      -4.8620      2.00000
      3      -4.2233      2.00000
      4      -3.0141      2.00000
      5      -1.5737      2.00000
      6       0.1406      2.00000
      7       0.9703      2.00000
      8       2.1714      2.00000
      9       2.8612      2.00000
     10       6.6849      2.00000
     11       6.9757      2.00000
     12       7.9184      2.00000
     13       9.9837      2.00000
     14      10.4358      2.00000
     15      12.6618      0.00000
     16      12.8024      0.00000
     17      13.2440      0.00000
     18      13.6387      0.00000
     19      14.8369      0.00000
     20      15.4041      0.00000
     21      16.2196      0.00000
     22      16.3667      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8562      2.00000
      2      -6.6059      2.00000
      3      -6.4846      2.00000
      4      -3.3881      2.00000
      5      -1.0697      2.00000
      6       0.0840      2.00000
      7       1.8889      2.00000
      8       3.9361      2.00000
      9       5.1331      2.00000
     10       7.0019      2.00000
     11       7.0253      2.00000
     12       8.1062      2.00000
     13       9.5916      2.00000
     14      10.4133      2.00000
     15      11.1440      2.00000
     16      11.9804      1.79080
     17      12.2566      0.00803
     18      12.8517      0.00000
     19      13.4053      0.00000
     20      14.3443      0.00000
     21      15.6188      0.00000
     22      15.9078      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8353      2.00000
      2      -7.3456      2.00000
      3      -3.3622      2.00000
      4      -3.2398      2.00000
      5       1.3513      2.00000
      6       2.6486      2.00000
      7       3.1080      2.00000
      8       3.9407      2.00000
      9       4.1140      2.00000
     10       4.2316      2.00000
     11       5.9708      2.00000
     12       6.3044      2.00000
     13       6.8810      2.00000
     14       7.9911      2.00000
     15       9.6870      2.00000
     16      10.2203      2.00000
     17      11.2430      2.00000
     18      13.0242      0.00000
     19      13.8463      0.00000
     20      14.7733      0.00000
     21      17.6632      0.00000
     22      19.0313      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8503      2.00000
      2      -3.0763      2.00000
      3      -2.1867      2.00000
      4      -0.6591      2.00000
      5      -0.6171      2.00000
      6       0.9231      2.00000
      7       1.8971      2.00000
      8       1.9044      2.00000
      9       2.2875      2.00000
     10       4.1231      2.00000
     11       4.2579      2.00000
     12       6.0331      2.00000
     13       7.1283      2.00000
     14       9.5951      2.00000
     15       9.6673      2.00000
     16      10.1522      2.00000
     17      11.1859      2.00000
     18      14.0246      0.00000
     19      15.1573      0.00000
     20      15.9704      0.00000
     21      17.7033      0.00000
     22      19.4946      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8361      2.00000
      2      -5.1589      2.00000
      3      -3.3643      2.00000
      4      -1.6236      2.00000
      5      -0.3163      2.00000
      6       0.7377      2.00000
      7       0.9793      2.00000
      8       1.4412      2.00000
      9       3.3063      2.00000
     10       4.9429      2.00000
     11       7.5797      2.00000
     12       8.4722      2.00000
     13       9.4212      2.00000
     14       9.6770      2.00000
     15       9.9043      2.00000
     16      10.2357      2.00000
     17      12.1093      0.57083
     18      13.1845      0.00000
     19      13.6260      0.00000
     20      15.7883      0.00000
     21      16.9721      0.00000
     22      17.0679      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.4884      2.00000
      2      -7.3717      2.00000
      3      -4.2916      2.00000
      4      -3.3488      2.00000
      5       0.7272      2.00000
      6       2.0305      2.00000
      7       3.3300      2.00000
      8       3.5926      2.00000
      9       5.3311      2.00000
     10       6.1686      2.00000
     11       6.2808      2.00000
     12       6.7344      2.00000
     13       7.7199      2.00000
     14       8.1012      2.00000
     15       9.0016      2.00000
     16      10.8265      2.00000
     17      11.8175      1.99963
     18      12.8886      0.00000
     19      12.9369      0.00000
     20      14.6534      0.00000
     21      15.8741      0.00000
     22      16.2624      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.3987      2.00000
      2      -3.9343      2.00000
      3      -3.8312      2.00000
      4      -3.5192      2.00000
      5       1.2878      2.00000
      6       3.1380      2.00000
      7       3.8197      2.00000
      8       4.3185      2.00000
      9       4.4700      2.00000
     10       4.6264      2.00000
     11       4.9431      2.00000
     12       5.5950      2.00000
     13       5.8836      2.00000
     14       7.3662      2.00000
     15       9.1441      2.00000
     16       9.2765      2.00000
     17      10.2850      2.00000
     18      10.4924      2.00000
     19      14.5789      0.00000
     20      14.8195      0.00000
     21      18.6190      0.00000
     22      19.1997      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8181      2.00000
      2      -5.6477      2.00000
      3      -3.4606      2.00000
      4      -1.3471      2.00000
      5      -1.0228      2.00000
      6       1.1271      2.00000
      7       2.4637      2.00000
      8       2.5088      2.00000
      9       3.5457      2.00000
     10       5.0796      2.00000
     11       6.7919      2.00000
     12       6.9430      2.00000
     13       8.1272      2.00000
     14       9.4015      2.00000
     15       9.7413      2.00000
     16      11.2614      2.00000
     17      12.6814      0.00000
     18      13.0134      0.00000
     19      13.4313      0.00000
     20      14.7460      0.00000
     21      15.8966      0.00000
     22      17.4448      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0262      2.00000
      2      -6.0310      2.00000
      3      -3.5056      2.00000
      4      -2.6870      2.00000
      5      -2.0496      2.00000
      6       0.6346      2.00000
      7       2.6989      2.00000
      8       3.4461      2.00000
      9       4.4507      2.00000
     10       5.0209      2.00000
     11       5.7953      2.00000
     12       7.7382      2.00000
     13       8.1136      2.00000
     14      10.1118      2.00000
     15      10.4139      2.00000
     16      12.3158      0.00049
     17      13.3656      0.00000
     18      13.7017      0.00000
     19      13.9780      0.00000
     20      15.3664      0.00000
     21      16.0934      0.00000
     22      17.3851      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3228      2.00000
      2      -7.0310      2.00000
      3      -6.8003      2.00000
      4      -1.2902      2.00000
      5       0.3555      2.00000
      6       1.3570      2.00000
      7       1.9529      2.00000
      8       3.3619      2.00000
      9       3.5083      2.00000
     10       4.9916      2.00000
     11       5.8719      2.00000
     12       7.2836      2.00000
     13       7.4781      2.00000
     14      10.3317      2.00000
     15      12.0760      0.92395
     16      12.7081      0.00000
     17      13.0006      0.00000
     18      13.1939      0.00000
     19      15.3170      0.00000
     20      16.2446      0.00000
     21      16.5152      0.00000
     22      16.8734      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1511      2.00000
      2      -7.2021      2.00000
      3      -3.2958      2.00000
      4      -0.7017      2.00000
      5      -0.4213      2.00000
      6       0.7694      2.00000
      7       1.1321      2.00000
      8       2.2758      2.00000
      9       6.0051      2.00000
     10       6.1336      2.00000
     11       6.4687      2.00000
     12       7.2729      2.00000
     13       8.1770      2.00000
     14       9.0529      2.00000
     15       9.3304      2.00000
     16      10.6206      2.00000
     17      11.4209      2.00000
     18      13.0546      0.00000
     19      14.2348      0.00000
     20      14.3794      0.00000
     21      15.9060      0.00000
     22      16.2215      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6625      2.00000
      2      -5.6625      2.00000
      3      -3.8911      2.00000
      4      -3.7649      2.00000
      5      -2.4490      2.00000
      6       1.0821      2.00000
      7       1.9632      2.00000
      8       2.4471      2.00000
      9       4.3819      2.00000
     10       6.7166      2.00000
     11       8.2499      2.00000
     12       8.4515      2.00000
     13       8.5661      2.00000
     14      10.6546      2.00000
     15      10.9408      2.00000
     16      12.5919      0.00000
     17      12.5991      0.00000
     18      13.5562      0.00000
     19      14.4762      0.00000
     20      14.8009      0.00000
     21      16.1314      0.00000
     22      16.1541      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.5490      2.00000
      2      -6.1028      2.00000
      3      -4.6366      2.00000
      4      -3.3965      2.00000
      5      -1.9225      2.00000
      6      -1.0527      2.00000
      7      -0.5333      2.00000
      8       3.0677      2.00000
      9       6.0519      2.00000
     10       6.6309      2.00000
     11       9.4429      2.00000
     12       9.7373      2.00000
     13      10.2138      2.00000
     14      10.2880      2.00000
     15      10.6472      2.00000
     16      13.2955      0.00000
     17      13.3566      0.00000
     18      13.9391      0.00000
     19      14.2679      0.00000
     20      15.5352      0.00000
     21      15.7119      0.00000
     22      15.8992      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.5662      2.00000
      2      -6.2157      2.00000
      3      -5.1681      2.00000
      4      -4.3198      2.00000
      5      -3.1470      2.00000
      6      -0.9865      2.00000
      7       1.3110      2.00000
      8       3.7820      2.00000
      9       5.5095      2.00000
     10       7.2596      2.00000
     11       8.0348      2.00000
     12       9.0671      2.00000
     13      10.1088      2.00000
     14      11.8968      1.98525
     15      12.2436      0.01366
     16      12.3233      0.00033
     17      12.6453      0.00000
     18      14.0081      0.00000
     19      14.6590      0.00000
     20      15.1322      0.00000
     21      15.3775      0.00000
     22      16.1962      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3378      2.00000
      2      -5.6551      2.00000
      3      -4.4722      2.00000
      4      -3.9804      2.00000
      5      -1.8547      2.00000
      6      -0.8175      2.00000
      7       1.2255      2.00000
      8       5.3968      2.00000
      9       6.6875      2.00000
     10       6.8854      2.00000
     11       7.1209      2.00000
     12       8.1886      2.00000
     13       9.1619      2.00000
     14       9.9047      2.00000
     15      10.0065      2.00000
     16      10.8476      2.00000
     17      12.5040      0.00000
     18      14.3014      0.00000
     19      14.9485      0.00000
     20      15.1457      0.00000
     21      16.0433      0.00000
     22      16.3970      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2793      2.00000
      2      -6.2569      2.00000
      3      -5.7106      2.00000
      4      -0.8908      2.00000
      5      -0.7608      2.00000
      6      -0.5070      2.00000
      7       1.0478      2.00000
      8       1.9536      2.00000
      9       5.0788      2.00000
     10       6.9881      2.00000
     11       7.3411      2.00000
     12       8.5847      2.00000
     13       9.4039      2.00000
     14       9.8686      2.00000
     15      11.8212      1.99955
     16      11.8257      1.99943
     17      12.0059      1.62916
     18      12.7767      0.00000
     19      13.6828      0.00000
     20      14.2708      0.00000
     21      15.5025      0.00000
     22      17.1917      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1831      2.00000
      2      -5.1087      2.00000
      3      -3.5450      2.00000
      4      -3.4217      2.00000
      5      -2.7603      2.00000
      6      -2.0334      2.00000
      7      -0.1227      2.00000
      8       2.6084      2.00000
      9       6.2472      2.00000
     10       6.9753      2.00000
     11       7.7389      2.00000
     12       8.2997      2.00000
     13      11.4962      2.00000
     14      12.1074      0.58885
     15      12.1865      0.09721
     16      12.3038      0.00091
     17      12.4073      0.00000
     18      13.9172      0.00000
     19      15.0306      0.00000
     20      15.8793      0.00000
     21      16.2478      0.00000
     22      16.7947      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.6698      2.00000
      2      -6.0678      2.00000
      3      -4.8501      2.00000
      4      -4.1821      2.00000
      5      -3.3465      2.00000
      6      -1.7362      2.00000
      7       0.2590      2.00000
      8       6.6245      2.00000
      9       6.9960      2.00000
     10       7.0487      2.00000
     11       7.9689      2.00000
     12       8.1516      2.00000
     13       9.9677      2.00000
     14      10.2154      2.00000
     15      12.0984      0.68009
     16      13.2070      0.00000
     17      13.9218      0.00000
     18      13.9823      0.00000
     19      13.9847      0.00000
     20      14.1754      0.00000
     21      14.8128      0.00000
     22      15.4328      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.9370      2.00000
      2      -6.5912      2.00000
      3      -6.2576      2.00000
      4      -3.9133      2.00000
      5      -2.3584      2.00000
      6       2.2952      2.00000
      7       2.5557      2.00000
      8       3.8590      2.00000
      9       5.0758      2.00000
     10       6.5335      2.00000
     11       8.1210      2.00000
     12       8.4500      2.00000
     13       9.5968      2.00000
     14      10.5494      2.00000
     15      11.2701      2.00000
     16      11.4210      2.00000
     17      11.5619      2.00000
     18      12.0978      0.68639
     19      12.9232      0.00000
     20      13.2377      0.00000
     21      15.7566      0.00000
     22      16.0245      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.6884      2.00000
      2      -6.3058      2.00000
      3      -3.2416      2.00000
      4      -1.7430      2.00000
      5       0.3280      2.00000
      6       2.0204      2.00000
      7       2.8294      2.00000
      8       3.3986      2.00000
      9       3.4315      2.00000
     10       3.5048      2.00000
     11       3.7987      2.00000
     12       7.7869      2.00000
     13       9.1155      2.00000
     14       9.2138      2.00000
     15      10.3314      2.00000
     16      11.1993      2.00000
     17      12.0095      1.60121
     18      12.0453      1.26478
     19      13.4187      0.00000
     20      14.7562      0.00000
     21      16.1330      0.00000
     22      17.8783      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2381      2.00000
      2      -5.6805      2.00000
      3      -3.6621      2.00000
      4      -2.4014      2.00000
      5      -0.6201      2.00000
      6       0.3806      2.00000
      7       0.4938      2.00000
      8       2.6810      2.00000
      9       3.8810      2.00000
     10       6.2397      2.00000
     11       6.3705      2.00000
     12       7.4820      2.00000
     13       7.6771      2.00000
     14      11.2897      2.00000
     15      11.3480      2.00000
     16      12.2112      0.04456
     17      12.5916      0.00000
     18      12.7697      0.00000
     19      15.3979      0.00000
     20      15.5082      0.00000
     21      16.4903      0.00000
     22      16.5793      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3409      2.00000
      2      -7.3038      2.00000
      3      -6.2293      2.00000
      4      -1.9497      2.00000
      5       0.2474      2.00000
      6       0.3490      2.00000
      7       2.1152      2.00000
      8       3.3416      2.00000
      9       5.1380      2.00000
     10       5.5545      2.00000
     11       5.8958      2.00000
     12       8.1149      2.00000
     13       8.9039      2.00000
     14       9.3557      2.00000
     15       9.9305      2.00000
     16      12.2640      0.00586
     17      13.4908      0.00000
     18      14.0818      0.00000
     19      14.1332      0.00000
     20      15.1221      0.00000
     21      15.4376      0.00000
     22      15.9405      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6807      2.00000
      2      -7.5250      2.00000
      3      -4.0479      2.00000
      4      -2.9910      2.00000
      5       1.3011      2.00000
      6       1.8848      2.00000
      7       3.6373      2.00000
      8       4.0389      2.00000
      9       4.6132      2.00000
     10       5.2944      2.00000
     11       5.6210      2.00000
     12       6.6325      2.00000
     13       7.9143      2.00000
     14       8.6340      2.00000
     15      10.0140      2.00000
     16      10.2563      2.00000
     17      11.3227      2.00000
     18      12.1441      0.28945
     19      13.6640      0.00000
     20      13.7861      0.00000
     21      15.3030      0.00000
     22      16.3932      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
  9.406  12.490  -0.002   0.001   0.001   0.005  -0.004  -0.003
 12.490  16.584  -0.002   0.002   0.001   0.007  -0.005  -0.004
 -0.002  -0.002  -3.666  -0.001  -0.001   7.190   0.001   0.002
  0.001   0.002  -0.001  -3.662  -0.003   0.001   7.183   0.005
  0.001   0.001  -0.001  -0.003  -3.660   0.002   0.005   7.180
  0.005   0.007   7.190   0.001   0.002 -16.198  -0.003  -0.005
 -0.004  -0.005   0.001   7.183   0.005  -0.003 -16.184  -0.011
 -0.003  -0.004   0.002   0.005   7.180  -0.005  -0.011 -16.178
 total augmentation occupancy for first ion, spin component:           1
  4.993  -2.074  -0.173   0.112   0.078  -0.026   0.017   0.011
 -2.074   1.239   0.139  -0.098  -0.067   0.014  -0.009  -0.006
 -0.173   0.139   1.163  -0.050  -0.027   0.086  -0.012   0.004
  0.112  -0.098  -0.050   1.179  -0.057  -0.012   0.077   0.000
  0.078  -0.067  -0.027  -0.057   1.220   0.004   0.000   0.083
 -0.026   0.014   0.086  -0.012   0.004   0.009  -0.001   0.000
  0.017  -0.009  -0.012   0.077   0.000  -0.001   0.007   0.000
  0.011  -0.006   0.004   0.000   0.083   0.000   0.000   0.008


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


    CHARGE:  cpu time    0.0470: real time    0.0470
    FORLOC:  cpu time    0.0020: real time    0.0020
    FORNL :  cpu time    0.1067: real time    0.1067
    STRESS:  cpu time    0.2447: real time    0.2447
    FORCOR:  cpu time    0.0216: real time    0.0216
    FORHAR:  cpu time    0.0051: real time    0.0051
    MIXING:  cpu time    0.0007: real time    0.0007
    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   123.33301   123.33301   123.33301
  Ewald    -508.60890  -470.66760  -527.74988    11.66122   -39.55332    10.60202
  Hartree    12.12955    16.41292     8.35372     1.86881    -5.35377     1.33753
  E(xc)    -117.32800  -117.28173  -117.52977     0.15238    -0.24792     0.09399
  Local       5.01753   -16.47381    32.31187   -12.26854    45.50822    -4.32587
  n-local     2.21223     4.03917     3.03704     1.98941    -1.31992     1.70513
  augment    -1.17898    -1.28289    -1.21096    -0.03499    -0.01446    -0.06281
  Kinetic   484.29948   480.18993   492.68036   -23.46350    26.13487   -14.11562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12408    18.26901    13.22539   -20.09521    25.15369    -4.76563
  in kB      -4.66348   686.64886   497.08237  -755.28738   945.41274  -179.11847
  external pressure =      393.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.493E+01 -.113E+02 0.837E+01   -.573E+01 0.127E+02 -.955E+01   0.163E+01 -.289E+01 0.260E+01   -.866E-03 0.772E-03 0.872E-03
   -.493E+01 0.113E+02 -.837E+01   0.573E+01 -.127E+02 0.955E+01   -.163E+01 0.289E+01 -.260E+01   0.866E-03 -.772E-03 -.872E-03
   0.493E+01 -.113E+02 0.837E+01   -.573E+01 0.127E+02 -.955E+01   0.163E+01 -.289E+01 0.260E+01   -.866E-03 0.772E-03 0.872E-03
   -.493E+01 0.113E+02 -.837E+01   0.573E+01 -.127E+02 0.955E+01   -.163E+01 0.289E+01 -.260E+01   0.866E-03 -.772E-03 -.872E-03
   0.493E+01 -.113E+02 0.837E+01   -.573E+01 0.127E+02 -.955E+01   0.163E+01 -.289E+01 0.260E+01   -.866E-03 0.772E-03 0.872E-03
   -.493E+01 0.113E+02 -.837E+01   0.573E+01 -.127E+02 0.955E+01   -.163E+01 0.289E+01 -.260E+01   0.866E-03 -.772E-03 -.872E-03
   0.493E+01 -.113E+02 0.837E+01   -.573E+01 0.127E+02 -.955E+01   0.163E+01 -.289E+01 0.260E+01   -.866E-03 0.772E-03 0.872E-03
   -.493E+01 0.113E+02 -.837E+01   0.573E+01 -.127E+02 0.955E+01   -.163E+01 0.289E+01 -.260E+01   0.866E-03 -.772E-03 -.872E-03
 -----------------------------------------------------------------------------------------------
   0.137E-11 0.625E-12 0.336E-12   0.000E+00 -.355E-14 -.178E-14   -.888E-15 0.178E-14 -.133E-14   -.220E-14 -.408E-14 -.530E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.94041     -0.89902      1.35490         0.818906     -1.448885      1.429531
      2.89530     -0.95444      2.85508        -0.818906      1.448885     -1.429531
      2.44602     -0.32778     -1.01268         0.818906     -1.448885      1.429531
      3.40091     -0.38320      0.48750        -0.818906      1.448885     -1.429531
      1.18359     -2.45135      0.25627         0.818906     -1.448885      1.429531
      2.13848     -2.50678      1.75645        -0.818906      1.448885     -1.429531
      3.72397     -2.22906      0.95916         0.818906     -1.448885      1.429531
      4.67886     -2.28449      2.45934        -0.818906      1.448885     -1.429531
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -43.96595313 eV

  energy  without entropy=      -43.94997162  energy(sigma->0) =      -43.95796238
 
 d Force = 0.3221428E+02[ 0.178E+00, 0.643E+02]  d Energy =-0.6985549E+01 0.392E+02
 d Force = 0.2175208E+03[-0.101E+02, 0.445E+03]  d Ewald  = 0.1442265E+03 0.733E+02


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


    POTLOK:  cpu time    0.0222: real time    0.0222


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


 Steepest descent step on ions:
 trial-energy change:    6.985549  1 .order  -32.214281  -64.250803   -0.177760
  (g-gl).g = 0.643E+02      g.g   = 0.643E+02  gl.gl    = 0.000E+00
 g(Force)  = 0.643E+02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.00277  (harmonic =   1.00277) maximal distance =0.46650525
 next E    =   -83.166030   (d E  = -32.21453)


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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0208: real time    0.0208
     LOOP+:  cpu time    6.8453: real time    6.8464


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


    POTLOK:  cpu time    0.0205: real time    0.0205
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4378: real time    0.4378
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5033: real time    0.5033

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4946946E-03  (-0.4901126E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.3504865 magnetization 

 Broyden mixing:
  rms(total) = 0.35072E-02    rms(broyden)= 0.35064E-02
  rms(prec ) = 0.68048E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1506.99527479
  -Hartree energ DENC   =       -36.90346489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.66819034
  PAW double counting   =      1901.32322232    -1906.17184059
  entropy T*S    EENTRO =        -0.01622395
  eigenvalues    EBANDS =        94.59362932
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.96644840 eV

  energy without entropy =      -43.95022446  energy(sigma->0) =      -43.95833643


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




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


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5690: real time    0.5690
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0419: real time    0.0510
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6352: real time    0.6443

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.7687672E-04  (-0.8575490E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.3505084 magnetization 

 Broyden mixing:
  rms(total) = 0.21624E-02    rms(broyden)= 0.21624E-02
  rms(prec ) = 0.42227E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0841
  2.0841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1506.99527479
  -Hartree energ DENC   =       -36.90904345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.66880128
  PAW double counting   =      1901.42190011    -1906.27082098
  entropy T*S    EENTRO =        -0.01622323
  eigenvalues    EBANDS =        94.59882196
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.96652528 eV

  energy without entropy =      -43.95030205  energy(sigma->0) =      -43.95841367


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




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


    POTLOK:  cpu time    0.0215: real time    0.0215
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.6385: real time    0.6385
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7197: real time    0.7197

 eigenvalue-minimisations  :  1842
 total energy-change (2. order) : 0.3342005E-05  (-0.1262921E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.3505022 magnetization 

 Broyden mixing:
  rms(total) = 0.31458E-03    rms(broyden)= 0.31456E-03
  rms(prec ) = 0.70984E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6847
  1.0033  2.3661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1506.99527479
  -Hartree energ DENC   =       -36.91629580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.66959276
  PAW double counting   =      1901.64865384    -1906.49800850
  entropy T*S    EENTRO =        -0.01622125
  eigenvalues    EBANDS =        94.60571798
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.96652194 eV

  energy without entropy =      -43.95030068  energy(sigma->0) =      -43.95841131


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




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


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5504: real time    0.5505
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5817: real time    0.5817

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.7431822E-07  (-0.1392420E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.3505022 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1506.99527479
  -Hartree energ DENC   =       -36.91576395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.66953337
  PAW double counting   =      1901.66043225    -1906.50974386
  entropy T*S    EENTRO =        -0.01622074
  eigenvalues    EBANDS =        94.60520205
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.96652186 eV

  energy without entropy =      -43.95030112  energy(sigma->0) =      -43.95841149


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.1781       2 -45.1781       3 -45.1781       4 -45.1781       5 -45.1781
       6 -45.1781       7 -45.1781       8 -45.1781
 
 
 
 E-fermi :  12.0673     XC(G=0): -14.1490     alpha+bet :-18.8091

 Fermi energy:        12.0672849019

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7794      2.00000
      2      -3.5164      2.00000
      3      -1.7641      2.00000
      4      -1.3696      2.00000
      5      -1.0669      2.00000
      6       0.8290      2.00000
      7       1.8856      2.00000
      8       2.4920      2.00000
      9       3.3142      2.00000
     10       3.6430      2.00000
     11       6.0089      2.00000
     12       6.5430      2.00000
     13       8.0057      2.00000
     14       8.1523      2.00000
     15       8.5679      2.00000
     16       9.6950      2.00000
     17      10.8524      2.00000
     18      14.0100      0.00000
     19      14.4230      0.00000
     20      15.5642      0.00000
     21      17.6732      0.00000
     22      19.4474      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.4240      2.00000
      2      -6.0897      2.00000
      3      -3.9624      2.00000
      4      -2.6254      2.00000
      5      -0.1551      2.00000
      6       2.0049      2.00000
      7       2.6632      2.00000
      8       4.0343      2.00000
      9       4.2985      2.00000
     10       4.8325      2.00000
     11       5.0489      2.00000
     12       7.2323      2.00000
     13       7.6028      2.00000
     14       9.5047      2.00000
     15      10.3062      2.00000
     16      11.2481      2.00000
     17      11.4010      2.00000
     18      11.7613      1.99998
     19      14.4078      0.00000
     20      14.5283      0.00000
     21      16.0884      0.00000
     22      17.7206      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.0994      2.00000
      2      -6.6328      2.00000
      3      -4.1944      2.00000
      4      -1.7988      2.00000
      5      -0.4205      2.00000
      6       1.4044      2.00000
      7       1.7824      2.00000
      8       2.4616      2.00000
      9       6.2645      2.00000
     10       6.5938      2.00000
     11       6.6002      2.00000
     12       7.7443      2.00000
     13       7.7596      2.00000
     14       8.0535      2.00000
     15       8.2013      2.00000
     16      10.3285      2.00000
     17      11.9828      1.76795
     18      13.6130      0.00000
     19      14.6959      0.00000
     20      15.5485      0.00000
     21      16.9391      0.00000
     22      17.2314      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6713      2.00000
      2      -3.4503      2.00000
      3      -2.5274      2.00000
      4      -2.1064      2.00000
      5       0.4918      2.00000
      6       0.6160      2.00000
      7       1.7819      2.00000
      8       2.3285      2.00000
      9       3.1721      2.00000
     10       4.0595      2.00000
     11       4.3027      2.00000
     12       6.2711      2.00000
     13       8.6163      2.00000
     14       9.7927      2.00000
     15      10.7876      2.00000
     16      11.1448      2.00000
     17      11.4914      2.00000
     18      11.6652      2.00000
     19      12.8341      0.00000
     20      14.7679      0.00000
     21      18.2464      0.00000
     22      19.0919      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4142      2.00000
      2      -7.1317      2.00000
      3      -1.7747      2.00000
      4      -0.3567      2.00000
      5      -0.2842      2.00000
      6       0.4619      2.00000
      7       1.2934      2.00000
      8       2.6456      2.00000
      9       3.6059      2.00000
     10       5.5418      2.00000
     11       5.6927      2.00000
     12       6.1959      2.00000
     13       7.1608      2.00000
     14       7.6518      2.00000
     15       8.7768      2.00000
     16      11.8201      1.99953
     17      14.3285      0.00000
     18      14.4533      0.00000
     19      14.9912      0.00000
     20      15.1184      0.00000
     21      16.6035      0.00000
     22      17.5890      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -7.7344      2.00000
      2      -6.8337      2.00000
      3      -5.7690      2.00000
      4      -2.0704      2.00000
      5      -0.1536      2.00000
      6       0.8825      2.00000
      7       1.4942      2.00000
      8       2.0891      2.00000
      9       4.1907      2.00000
     10       4.7063      2.00000
     11       6.5336      2.00000
     12       9.4414      2.00000
     13      10.3212      2.00000
     14      10.6983      2.00000
     15      10.7911      2.00000
     16      11.5869      2.00000
     17      12.5358      0.00000
     18      13.4544      0.00000
     19      13.9594      0.00000
     20      15.0368      0.00000
     21      15.1676      0.00000
     22      16.8859      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.4261      2.00000
      2      -5.1573      2.00000
      3      -4.6877      2.00000
      4      -3.5246      2.00000
      5      -2.4110      2.00000
      6      -0.7431      2.00000
      7       1.7586      2.00000
      8       3.9436      2.00000
      9       6.0802      2.00000
     10       6.4356      2.00000
     11       6.4962      2.00000
     12       8.0631      2.00000
     13       9.0647      2.00000
     14       9.4819      2.00000
     15      10.7379      2.00000
     16      12.2082      0.04632
     17      12.8845      0.00000
     18      14.7385      0.00000
     19      14.8704      0.00000
     20      15.7264      0.00000
     21      16.1721      0.00000
     22      16.4804      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6483      2.00000
      2      -6.0133      2.00000
      3      -2.4099      2.00000
      4      -1.6182      2.00000
      5      -1.0808      2.00000
      6       0.2248      2.00000
      7       2.1493      2.00000
      8       3.2667      2.00000
      9       3.6655      2.00000
     10       4.5717      2.00000
     11       5.0835      2.00000
     12       7.2949      2.00000
     13       8.0828      2.00000
     14       8.5816      2.00000
     15      10.5521      2.00000
     16      11.0041      2.00000
     17      13.3792      0.00000
     18      14.6896      0.00000
     19      14.9100      0.00000
     20      15.8236      0.00000
     21      15.9947      0.00000
     22      17.7389      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6265      2.00000
      2      -6.7820      2.00000
      3      -1.8393      2.00000
      4      -0.6183      2.00000
      5       0.9331      2.00000
      6       0.9347      2.00000
      7       1.5013      2.00000
      8       2.0983      2.00000
      9       3.2395      2.00000
     10       3.5970      2.00000
     11       4.0119      2.00000
     12       6.0817      2.00000
     13       8.1102      2.00000
     14       8.5936      2.00000
     15       9.6901      2.00000
     16      12.9869      0.00000
     17      13.8374      0.00000
     18      14.3759      0.00000
     19      14.7461      0.00000
     20      15.1939      0.00000
     21      16.6974      0.00000
     22      18.5253      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.9625      2.00000
      2      -4.8646      2.00000
      3      -4.2231      2.00000
      4      -3.0155      2.00000
      5      -1.5686      2.00000
      6       0.1379      2.00000
      7       0.9700      2.00000
      8       2.1696      2.00000
      9       2.8654      2.00000
     10       6.6885      2.00000
     11       6.9648      2.00000
     12       7.9037      2.00000
     13       9.9900      2.00000
     14      10.4399      2.00000
     15      12.6635      0.00000
     16      12.8134      0.00000
     17      13.2426      0.00000
     18      13.6426      0.00000
     19      14.8362      0.00000
     20      15.3850      0.00000
     21      16.2085      0.00000
     22      16.3634      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -6.8559      2.00000
      2      -6.6062      2.00000
      3      -6.4844      2.00000
      4      -3.3921      2.00000
      5      -1.0632      2.00000
      6       0.0815      2.00000
      7       1.8854      2.00000
      8       3.9394      2.00000
      9       5.1345      2.00000
     10       6.9950      2.00000
     11       7.0261      2.00000
     12       8.0952      2.00000
     13       9.5961      2.00000
     14      10.4174      2.00000
     15      11.1447      2.00000
     16      11.9754      1.80601
     17      12.2521      0.00896
     18      12.8459      0.00000
     19      13.4160      0.00000
     20      14.3479      0.00000
     21      15.6255      0.00000
     22      15.9057      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8354      2.00000
      2      -7.3457      2.00000
      3      -3.3620      2.00000
      4      -3.2406      2.00000
      5       1.3483      2.00000
      6       2.6451      2.00000
      7       3.1088      2.00000
      8       3.9366      2.00000
      9       4.1172      2.00000
     10       4.2306      2.00000
     11       5.9736      2.00000
     12       6.3008      2.00000
     13       6.8843      2.00000
     14       7.9932      2.00000
     15       9.6861      2.00000
     16      10.2225      2.00000
     17      11.2417      2.00000
     18      13.0263      0.00000
     19      13.8439      0.00000
     20      14.7786      0.00000
     21      17.6645      0.00000
     22      19.0323      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8503      2.00000
      2      -3.0798      2.00000
      3      -2.1865      2.00000
      4      -0.6617      2.00000
      5      -0.6093      2.00000
      6       0.9284      2.00000
      7       1.8897      2.00000
      8       1.9024      2.00000
      9       2.2797      2.00000
     10       4.1190      2.00000
     11       4.2626      2.00000
     12       6.0354      2.00000
     13       7.1265      2.00000
     14       9.5924      2.00000
     15       9.6712      2.00000
     16      10.1593      2.00000
     17      11.1946      2.00000
     18      14.0296      0.00000
     19      15.1550      0.00000
     20      15.9732      0.00000
     21      17.6937      0.00000
     22      19.4900      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8362      2.00000
      2      -5.1595      2.00000
      3      -3.3663      2.00000
      4      -1.6213      2.00000
      5      -0.3106      2.00000
      6       0.7317      2.00000
      7       0.9805      2.00000
      8       1.4363      2.00000
      9       3.3032      2.00000
     10       4.9460      2.00000
     11       7.5673      2.00000
     12       8.4762      2.00000
     13       9.4219      2.00000
     14       9.6840      2.00000
     15       9.9046      2.00000
     16      10.2468      2.00000
     17      12.1117      0.52948
     18      13.1701      0.00000
     19      13.6227      0.00000
     20      15.8000      0.00000
     21      16.9624      0.00000
     22      17.0559      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.4886      2.00000
      2      -7.3720      2.00000
      3      -4.2916      2.00000
      4      -3.3479      2.00000
      5       0.7219      2.00000
      6       2.0271      2.00000
      7       3.3330      2.00000
      8       3.5902      2.00000
      9       5.3327      2.00000
     10       6.1711      2.00000
     11       6.2880      2.00000
     12       6.7387      2.00000
     13       7.7229      2.00000
     14       8.0918      2.00000
     15       8.9962      2.00000
     16      10.8163      2.00000
     17      11.8186      1.99956
     18      12.8980      0.00000
     19      12.9283      0.00000
     20      14.6577      0.00000
     21      15.8803      0.00000
     22      16.2674      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.3987      2.00000
      2      -3.9341      2.00000
      3      -3.8315      2.00000
      4      -3.5202      2.00000
      5       1.2841      2.00000
      6       3.1352      2.00000
      7       3.8251      2.00000
      8       4.3194      2.00000
      9       4.4709      2.00000
     10       4.6244      2.00000
     11       4.9374      2.00000
     12       5.5975      2.00000
     13       5.8781      2.00000
     14       7.3693      2.00000
     15       9.1500      2.00000
     16       9.2753      2.00000
     17      10.2899      2.00000
     18      10.4943      2.00000
     19      14.5802      0.00000
     20      14.8245      0.00000
     21      18.6129      0.00000
     22      19.1929      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8181      2.00000
      2      -5.6474      2.00000
      3      -3.4586      2.00000
      4      -1.3536      2.00000
      5      -1.0269      2.00000
      6       1.1277      2.00000
      7       2.4681      2.00000
      8       2.5130      2.00000
      9       3.5408      2.00000
     10       5.0760      2.00000
     11       6.7966      2.00000
     12       6.9454      2.00000
     13       8.1233      2.00000
     14       9.3953      2.00000
     15       9.7400      2.00000
     16      11.2709      2.00000
     17      12.6893      0.00000
     18      13.0161      0.00000
     19      13.4338      0.00000
     20      14.7377      0.00000
     21      15.9113      0.00000
     22      17.4271      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0264      2.00000
      2      -6.0300      2.00000
      3      -3.5061      2.00000
      4      -2.6869      2.00000
      5      -2.0536      2.00000
      6       0.6339      2.00000
      7       2.7008      2.00000
      8       3.4464      2.00000
      9       4.4537      2.00000
     10       5.0178      2.00000
     11       5.7872      2.00000
     12       7.7473      2.00000
     13       8.1146      2.00000
     14      10.1089      2.00000
     15      10.4067      2.00000
     16      12.3209      0.00034
     17      13.3635      0.00000
     18      13.6955      0.00000
     19      13.9856      0.00000
     20      15.3715      0.00000
     21      16.0848      0.00000
     22      17.3857      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3222      2.00000
      2      -7.0311      2.00000
      3      -6.8012      2.00000
      4      -1.2935      2.00000
      5       0.3584      2.00000
      6       1.3538      2.00000
      7       1.9548      2.00000
      8       3.3610      2.00000
      9       3.5068      2.00000
     10       4.9880      2.00000
     11       5.8735      2.00000
     12       7.2832      2.00000
     13       7.4814      2.00000
     14      10.3343      2.00000
     15      12.0653      1.02254
     16      12.7128      0.00000
     17      13.0001      0.00000
     18      13.1871      0.00000
     19      15.3215      0.00000
     20      16.2483      0.00000
     21      16.5017      0.00000
     22      16.8829      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1511      2.00000
      2      -7.2016      2.00000
      3      -3.3001      2.00000
      4      -0.6956      2.00000
      5      -0.4201      2.00000
      6       0.7657      2.00000
      7       1.1210      2.00000
      8       2.2847      2.00000
      9       5.9998      2.00000
     10       6.1285      2.00000
     11       6.4678      2.00000
     12       7.2728      2.00000
     13       8.1789      2.00000
     14       9.0578      2.00000
     15       9.3341      2.00000
     16      10.6265      2.00000
     17      11.4240      2.00000
     18      13.0504      0.00000
     19      14.2407      0.00000
     20      14.3869      0.00000
     21      15.8960      0.00000
     22      16.2157      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6628      2.00000
      2      -5.6605      2.00000
      3      -3.8920      2.00000
      4      -3.7639      2.00000
      5      -2.4541      2.00000
      6       1.0812      2.00000
      7       1.9577      2.00000
      8       2.4492      2.00000
      9       4.3841      2.00000
     10       6.7142      2.00000
     11       8.2559      2.00000
     12       8.4436      2.00000
     13       8.5752      2.00000
     14      10.6572      2.00000
     15      10.9365      2.00000
     16      12.5888      0.00000
     17      12.6026      0.00000
     18      13.5473      0.00000
     19      14.4792      0.00000
     20      14.8150      0.00000
     21      16.1321      0.00000
     22      16.1533      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.5499      2.00000
      2      -6.0976      2.00000
      3      -4.6442      2.00000
      4      -3.3973      2.00000
      5      -1.9223      2.00000
      6      -1.0497      2.00000
      7      -0.5328      2.00000
      8       3.0647      2.00000
      9       6.0556      2.00000
     10       6.6266      2.00000
     11       9.4332      2.00000
     12       9.7412      2.00000
     13      10.2099      2.00000
     14      10.2910      2.00000
     15      10.6430      2.00000
     16      13.3039      0.00000
     17      13.3429      0.00000
     18      13.9375      0.00000
     19      14.2722      0.00000
     20      15.5388      0.00000
     21      15.7159      0.00000
     22      15.8997      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.5663      2.00000
      2      -6.2117      2.00000
      3      -5.1729      2.00000
      4      -4.3260      2.00000
      5      -3.1403      2.00000
      6      -0.9867      2.00000
      7       1.3105      2.00000
      8       3.7808      2.00000
      9       5.5055      2.00000
     10       7.2594      2.00000
     11       8.0378      2.00000
     12       9.0680      2.00000
     13      10.0963      2.00000
     14      11.8911      1.98730
     15      12.2460      0.01147
     16      12.3138      0.00049
     17      12.6627      0.00000
     18      14.0003      0.00000
     19      14.6633      0.00000
     20      15.1382      0.00000
     21      15.3774      0.00000
     22      16.1830      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3379      2.00000
      2      -5.6534      2.00000
      3      -4.4746      2.00000
      4      -3.9795      2.00000
      5      -1.8592      2.00000
      6      -0.8135      2.00000
      7       1.2193      2.00000
      8       5.3931      2.00000
      9       6.6845      2.00000
     10       6.8880      2.00000
     11       7.1337      2.00000
     12       8.1810      2.00000
     13       9.1628      2.00000
     14       9.9039      2.00000
     15      10.0078      2.00000
     16      10.8455      2.00000
     17      12.5119      0.00000
     18      14.3065      0.00000
     19      14.9494      0.00000
     20      15.1328      0.00000
     21      16.0453      0.00000
     22      16.4020      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2788      2.00000
      2      -6.2581      2.00000
      3      -5.7108      2.00000
      4      -0.8868      2.00000
      5      -0.7643      2.00000
      6      -0.5040      2.00000
      7       1.0387      2.00000
      8       1.9528      2.00000
      9       5.0760      2.00000
     10       6.9950      2.00000
     11       7.3421      2.00000
     12       8.5645      2.00000
     13       9.4061      2.00000
     14       9.8841      2.00000
     15      11.8287      1.99926
     16      11.8310      1.99917
     17      12.0097      1.58465
     18      12.7706      0.00000
     19      13.6817      0.00000
     20      14.2659      0.00000
     21      15.4980      0.00000
     22      17.1879      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1823      2.00000
      2      -5.1150      2.00000
      3      -3.5368      2.00000
      4      -3.4223      2.00000
      5      -2.7634      2.00000
      6      -2.0330      2.00000
      7      -0.1236      2.00000
      8       2.6098      2.00000
      9       6.2353      2.00000
     10       6.9809      2.00000
     11       7.7385      2.00000
     12       8.2907      2.00000
     13      11.5067      2.00000
     14      12.1018      0.62544
     15      12.1901      0.08229
     16      12.3074      0.00068
     17      12.4036      0.00000
     18      13.9063      0.00000
     19      15.0280      0.00000
     20      15.8700      0.00000
     21      16.2569      0.00000
     22      16.8014      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.6682      2.00000
      2      -6.0694      2.00000
      3      -4.8504      2.00000
      4      -4.1822      2.00000
      5      -3.3505      2.00000
      6      -1.7325      2.00000
      7       0.2588      2.00000
      8       6.6157      2.00000
      9       6.9935      2.00000
     10       7.0471      2.00000
     11       7.9780      2.00000
     12       8.1445      2.00000
     13       9.9670      2.00000
     14      10.2178      2.00000
     15      12.0927      0.71935
     16      13.2053      0.00000
     17      13.9315      0.00000
     18      13.9755      0.00000
     19      13.9964      0.00000
     20      14.1700      0.00000
     21      14.8112      0.00000
     22      15.4350      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -6.9367      2.00000
      2      -6.5917      2.00000
      3      -6.2580      2.00000
      4      -3.9087      2.00000
      5      -2.3660      2.00000
      6       2.2972      2.00000
      7       2.5508      2.00000
      8       3.8585      2.00000
      9       5.0763      2.00000
     10       6.5302      2.00000
     11       8.1239      2.00000
     12       8.4474      2.00000
     13       9.6050      2.00000
     14      10.5444      2.00000
     15      11.2769      2.00000
     16      11.4242      2.00000
     17      11.5657      2.00000
     18      12.0920      0.72676
     19      12.9286      0.00000
     20      13.2247      0.00000
     21      15.7601      0.00000
     22      16.0248      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.6883      2.00000
      2      -6.3057      2.00000
      3      -3.2487      2.00000
      4      -1.7332      2.00000
      5       0.3246      2.00000
      6       2.0169      2.00000
      7       2.8301      2.00000
      8       3.4018      2.00000
      9       3.4301      2.00000
     10       3.4997      2.00000
     11       3.7962      2.00000
     12       7.7893      2.00000
     13       9.1100      2.00000
     14       9.2142      2.00000
     15      10.3377      2.00000
     16      11.2051      2.00000
     17      12.0124      1.56238
     18      12.0520      1.17112
     19      13.4147      0.00000
     20      14.7635      0.00000
     21      16.1287      0.00000
     22      17.8660      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2380      2.00000
      2      -5.6817      2.00000
      3      -3.6622      2.00000
      4      -2.4019      2.00000
      5      -0.6165      2.00000
      6       0.3808      2.00000
      7       0.4909      2.00000
      8       2.6773      2.00000
      9       3.8779      2.00000
     10       6.2367      2.00000
     11       6.3783      2.00000
     12       7.4722      2.00000
     13       7.6803      2.00000
     14      11.3009      2.00000
     15      11.3560      2.00000
     16      12.1965      0.06756
     17      12.5851      0.00000
     18      12.7684      0.00000
     19      15.4025      0.00000
     20      15.5235      0.00000
     21      16.4906      0.00000
     22      16.5823      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -7.3409      2.00000
      2      -7.3040      2.00000
      3      -6.2294      2.00000
      4      -1.9504      2.00000
      5       0.2446      2.00000
      6       0.3492      2.00000
      7       2.1159      2.00000
      8       3.3401      2.00000
      9       5.1406      2.00000
     10       5.5507      2.00000
     11       5.8925      2.00000
     12       8.1234      2.00000
     13       8.8983      2.00000
     14       9.3574      2.00000
     15       9.9295      2.00000
     16      12.2590      0.00671
     17      13.4985      0.00000
     18      14.0721      0.00000
     19      14.1447      0.00000
     20      15.1110      0.00000
     21      15.4359      0.00000
     22      15.9490      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6806      2.00000
      2      -7.5250      2.00000
      3      -4.0483      2.00000
      4      -2.9926      2.00000
      5       1.2980      2.00000
      6       1.8886      2.00000
      7       3.6405      2.00000
      8       4.0344      2.00000
      9       4.6080      2.00000
     10       5.2854      2.00000
     11       5.6219      2.00000
     12       6.6365      2.00000
     13       7.9204      2.00000
     14       8.6305      2.00000
     15      10.0242      2.00000
     16      10.2666      2.00000
     17      11.3130      2.00000
     18      12.1445      0.27470
     19      13.6702      0.00000
     20      13.7823      0.00000
     21      15.3015      0.00000
     22      16.3929      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
  9.406  12.490  -0.002   0.001   0.001   0.005  -0.004  -0.003
 12.490  16.584  -0.002   0.002   0.001   0.007  -0.005  -0.004
 -0.002  -0.002  -3.666  -0.001  -0.001   7.190   0.001   0.002
  0.001   0.002  -0.001  -3.662  -0.003   0.001   7.183   0.005
  0.001   0.001  -0.001  -0.003  -3.660   0.002   0.005   7.180
  0.005   0.007   7.190   0.001   0.002 -16.198  -0.003  -0.005
 -0.004  -0.005   0.001   7.183   0.005  -0.003 -16.183  -0.011
 -0.003  -0.004   0.002   0.005   7.180  -0.005  -0.011 -16.177
 total augmentation occupancy for first ion, spin component:           1
  4.995  -2.075  -0.174   0.110   0.080  -0.026   0.017   0.011
 -2.075   1.239   0.140  -0.097  -0.068   0.014  -0.009  -0.006
 -0.174   0.140   1.164  -0.051  -0.028   0.086  -0.012   0.004
  0.110  -0.097  -0.051   1.178  -0.057  -0.012   0.077   0.000
  0.080  -0.068  -0.028  -0.057   1.220   0.004   0.000   0.083
 -0.026   0.014   0.086  -0.012   0.004   0.009  -0.001   0.000
  0.017  -0.009  -0.012   0.077   0.000  -0.001   0.007   0.000
  0.011  -0.006   0.004   0.000   0.083   0.000   0.000   0.008


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


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.0027: real time    0.0027
    FORNL :  cpu time    0.1412: real time    0.1412
    STRESS:  cpu time    0.3373: real time    0.3374
    FORCOR:  cpu time    0.0287: real time    0.0287
    FORHAR:  cpu time    0.0069: real time    0.0069
    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   123.33301   123.33301   123.33301
  Ewald    -508.96606  -470.40226  -527.62897    11.84030   -39.79949    10.43478
  Hartree    12.06832    16.44444     8.40274     1.90606    -5.39909     1.30788
  E(xc)    -117.33202  -117.28511  -117.53179     0.15305    -0.24816     0.09390
  Local       5.38012   -16.76994    32.20569   -12.44077    45.80760    -4.14037
  n-local     2.18110     4.00225     3.03784     2.00529    -1.31002     1.71312
  augment    -1.17987    -1.28357    -1.21269    -0.03532    -0.01481    -0.06296
  Kinetic   484.42501   480.21987   492.60106   -23.56995    26.12484   -14.15041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09038    18.25869    13.20689   -20.14134    25.16088    -4.80407
  in kB      -3.39696   686.26095   496.38698  -757.02120   945.68281  -180.56303
  external pressure =      393.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.504E+01 -.113E+02 0.826E+01   -.586E+01 0.127E+02 -.942E+01   0.163E+01 -.291E+01 0.257E+01   0.388E-03 -.152E-03 -.715E-03
   -.504E+01 0.113E+02 -.826E+01   0.586E+01 -.127E+02 0.942E+01   -.163E+01 0.291E+01 -.257E+01   -.388E-03 0.152E-03 0.715E-03
   0.504E+01 -.113E+02 0.826E+01   -.586E+01 0.127E+02 -.942E+01   0.163E+01 -.291E+01 0.257E+01   0.388E-03 -.152E-03 -.715E-03
   -.504E+01 0.113E+02 -.826E+01   0.586E+01 -.127E+02 0.942E+01   -.163E+01 0.291E+01 -.257E+01   -.388E-03 0.152E-03 0.715E-03
   0.504E+01 -.113E+02 0.826E+01   -.586E+01 0.127E+02 -.942E+01   0.163E+01 -.291E+01 0.257E+01   0.388E-03 -.152E-03 -.715E-03
   -.504E+01 0.113E+02 -.826E+01   0.586E+01 -.127E+02 0.942E+01   -.163E+01 0.291E+01 -.257E+01   -.388E-03 0.152E-03 0.715E-03
   0.504E+01 -.113E+02 0.826E+01   -.586E+01 0.127E+02 -.942E+01   0.163E+01 -.291E+01 0.257E+01   0.388E-03 -.152E-03 -.715E-03
   -.504E+01 0.113E+02 -.826E+01   0.586E+01 -.127E+02 0.942E+01   -.163E+01 0.291E+01 -.257E+01   -.388E-03 0.152E-03 0.715E-03
 -----------------------------------------------------------------------------------------------
   0.266E-12 0.384E-12 0.984E-12   0.000E+00 0.178E-14 -.178E-14   -.888E-15 -.133E-14 0.444E-15   0.560E-14 0.852E-14 -.586E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.94102     -0.89999      1.35361         0.812445     -1.450166      1.412631
      2.89468     -0.95348      2.85637        -0.812445      1.450166     -1.412631
      2.44663     -0.32875     -1.01398         0.812445     -1.450166      1.412631
      3.40029     -0.38224      0.48879        -0.812445      1.450166     -1.412631
      1.18421     -2.45232      0.25498         0.812445     -1.450166      1.412631
      2.13787     -2.50581      1.75774        -0.812445      1.450166     -1.412631
      3.72458     -2.23003      0.95787         0.812445     -1.450166      1.412631
      4.67824     -2.28352      2.46063        -0.812445      1.450166     -1.412631
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -43.96652186 eV

  energy  without entropy=      -43.95030112  energy(sigma->0) =      -43.95841149
 
 d Force = 0.5693933E-03[ 0.646E-03, 0.493E-03]  d Energy = 0.5687299E-03 0.663E-06
 d Force =-0.2908488E-01[-0.302E-01,-0.280E-01]  d Ewald  =-0.2908513E-01 0.251E-06


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


    POTLOK:  cpu time    0.0295: real time    0.0295


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




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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0282: real time    0.0282
     LOOP+:  cpu time    3.0881: real time    3.0972


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


    POTLOK:  cpu time    0.0274: real time    0.0274
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5676: real time    0.5677
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0435: real time    0.0435
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6425: real time    0.6425

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.1663959E+01  (-0.2077554E+02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.4430410 magnetization 

 Broyden mixing:
  rms(total) = 0.40631E+00    rms(broyden)= 0.40623E+00
  rms(prec ) = 0.61892E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1480.08984027
  -Hartree energ DENC   =       -48.60028221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.33999638
  PAW double counting   =      1901.70743694    -1906.55673338
  entropy T*S    EENTRO =        -0.00679733
  eigenvalues    EBANDS =        77.04042557
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.63048049 eV

  energy without entropy =      -45.62368315  energy(sigma->0) =      -45.62708182


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




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


    POTLOK:  cpu time    0.0217: real time    0.0217
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5665: real time    0.5665
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6332: real time    0.6332

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) :-0.5226617E+00  (-0.6252161E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.4603625 magnetization 

 Broyden mixing:
  rms(total) = 0.17199E+00    rms(broyden)= 0.17197E+00
  rms(prec ) = 0.38431E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9577
  0.9577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1480.08984027
  -Hartree energ DENC   =       -50.33266946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.47693505
  PAW double counting   =      2167.01600357    -2171.88540924
  entropy T*S    EENTRO =        -0.00703124
  eigenvalues    EBANDS =        78.13355558
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.15314219 eV

  energy without entropy =      -46.14611095  energy(sigma->0) =      -46.14962657


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




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


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4986: real time    0.4986
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5643: real time    0.5643

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.5750910E-01  (-0.9208137E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.4558804 magnetization 

 Broyden mixing:
  rms(total) = 0.81685E-01    rms(broyden)= 0.81684E-01
  rms(prec ) = 0.16778E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5298
  1.0060  2.0535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1480.08984027
  -Hartree energ DENC   =       -52.29773518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.64417656
  PAW double counting   =      2186.91016773    -2191.87398521
  entropy T*S    EENTRO =        -0.00767271
  eigenvalues    EBANDS =        80.08394216
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.09563310 eV

  energy without entropy =      -46.08796038  energy(sigma->0) =      -46.09179674


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




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


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5440: real time    0.5441
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0491: real time    0.0491
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6177: real time    0.6177

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) : 0.1086802E-01  (-0.3158978E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.4534260 magnetization 

 Broyden mixing:
  rms(total) = 0.17305E-01    rms(broyden)= 0.17304E-01
  rms(prec ) = 0.31692E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6725
  1.0238  2.1748  1.8188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1480.08984027
  -Hartree energ DENC   =       -53.73045170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.77222563
  PAW double counting   =      2204.94899513    -2209.97772571
  entropy T*S    EENTRO =        -0.00794634
  eigenvalues    EBANDS =        81.46466436
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.08476507 eV

  energy without entropy =      -46.07681873  energy(sigma->0) =      -46.08079190


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




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


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6649: real time    0.6649
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0586: real time    0.0676
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7526: real time    0.7616

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1146462E-03  (-0.3529829E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.4532511 magnetization 

 Broyden mixing:
  rms(total) = 0.41059E-02    rms(broyden)= 0.41058E-02
  rms(prec ) = 0.73682E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4940
  2.4185  1.7966  1.0207  0.7403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1480.08984027
  -Hartree energ DENC   =       -53.75710167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.78067258
  PAW double counting   =      2217.52685371    -2222.55544689
  entropy T*S    EENTRO =        -0.00790847
  eigenvalues    EBANDS =        81.48257747
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.08487972 eV

  energy without entropy =      -46.07697125  energy(sigma->0) =      -46.08092548


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




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


    POTLOK:  cpu time    0.0294: real time    0.0294
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.7354: real time    0.7354
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.8278: real time    0.8278

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) : 0.4715767E-05  (-0.6847533E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.4532071 magnetization 

 Broyden mixing:
  rms(total) = 0.20133E-02    rms(broyden)= 0.20133E-02
  rms(prec ) = 0.34289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6442
  2.3900  0.9462  1.0356  2.0200  1.8291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1480.08984027
  -Hartree energ DENC   =       -53.79630814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.78419264
  PAW double counting   =      2217.92358780    -2222.95273918
  entropy T*S    EENTRO =        -0.00792008
  eigenvalues    EBANDS =        81.51883841
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.08487500 eV

  energy without entropy =      -46.07695493  energy(sigma->0) =      -46.08091496


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




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


    POTLOK:  cpu time    0.0292: real time    0.0292
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.6410: real time    0.6411
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7172: real time    0.7172

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4575279E-06  (-0.1094878E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.4531830 magnetization 

 Broyden mixing:
  rms(total) = 0.53648E-03    rms(broyden)= 0.53648E-03
  rms(prec ) = 0.97086E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5673
  2.6405  2.2728  1.6412  1.0624  0.9752  0.8120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1480.08984027
  -Hartree energ DENC   =       -53.80822404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.78502736
  PAW double counting   =      2217.30200865    -2222.32951964
  entropy T*S    EENTRO =        -0.00793025
  eigenvalues    EBANDS =        81.52828982
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.08487454 eV

  energy without entropy =      -46.07694430  energy(sigma->0) =      -46.08090942


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




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


    POTLOK:  cpu time    0.0215: real time    0.0215
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3679: real time    0.3679
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3920: real time    0.3920

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.2964543E-07  (-0.1797226E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.4531830 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1480.08984027
  -Hartree energ DENC   =       -53.80597866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.78495116
  PAW double counting   =      2217.32155093    -2222.34870201
  entropy T*S    EENTRO =        -0.00792894
  eigenvalues    EBANDS =        81.52575941
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.08487457 eV

  energy without entropy =      -46.07694563  energy(sigma->0) =      -46.08091010


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.1799       2 -45.1799       3 -45.1799       4 -45.1799       5 -45.1799
       6 -45.1799       7 -45.1799       8 -45.1799
 
 
 
 E-fermi :  11.5752     XC(G=0): -14.0476     alpha+bet :-18.8091

 Fermi energy:        11.5751521289

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1752      2.00000
      2      -4.8784      2.00000
      3      -2.6001      2.00000
      4      -2.2115      2.00000
      5      -0.8505      2.00000
      6      -0.3687      2.00000
      7       0.5718      2.00000
      8       2.7036      2.00000
      9       3.7651      2.00000
     10       4.0848      2.00000
     11       5.8856      2.00000
     12       6.8792      2.00000
     13       8.3478      2.00000
     14       8.3502      2.00000
     15       8.4741      2.00000
     16       9.5200      2.00000
     17      11.2671      1.99999
     18      12.9992      0.00000
     19      13.0218      0.00000
     20      14.3178      0.00000
     21      18.0014      0.00000
     22      18.5208      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8758      2.00000
      2      -6.6368      2.00000
      3      -5.4987      2.00000
      4      -1.7555      2.00000
      5      -1.7180      2.00000
      6       1.1886      2.00000
      7       3.1996      2.00000
      8       3.3971      2.00000
      9       4.1990      2.00000
     10       4.6667      2.00000
     11       5.1120      2.00000
     12       7.3348      2.00000
     13       7.4084      2.00000
     14       8.5618      2.00000
     15      10.0358      2.00000
     16      10.4512      2.00000
     17      10.7169      2.00000
     18      12.2017      0.00000
     19      12.5320      0.00000
     20      15.0719      0.00000
     21      16.1498      0.00000
     22      18.0445      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.5368      2.00000
      2      -7.2321      2.00000
      3      -5.4033      2.00000
      4      -2.4602      2.00000
      5      -1.1786      2.00000
      6       1.2961      2.00000
      7       2.4246      2.00000
      8       2.9920      2.00000
      9       5.8232      2.00000
     10       5.8443      2.00000
     11       6.0325      2.00000
     12       7.2306      2.00000
     13       7.6517      2.00000
     14       8.0474      2.00000
     15       8.0767      2.00000
     16       8.4865      2.00000
     17      11.1768      2.00000
     18      13.5896      0.00000
     19      14.2534      0.00000
     20      14.6749      0.00000
     21      17.4301      0.00000
     22      17.6332      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0642      2.00000
      2      -4.3816      2.00000
      3      -3.6035      2.00000
      4      -3.5274      2.00000
      5      -0.1422      2.00000
      6       0.6487      2.00000
      7       1.8946      2.00000
      8       2.6412      2.00000
      9       3.1203      2.00000
     10       3.9454      2.00000
     11       4.2241      2.00000
     12       6.2191      2.00000
     13       8.4919      2.00000
     14      10.1928      2.00000
     15      10.7096      2.00000
     16      10.7562      2.00000
     17      11.2303      2.00000
     18      11.4265      1.96449
     19      11.9078      0.00000
     20      14.1150      0.00000
     21      16.9138      0.00000
     22      18.4984      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8612      2.00000
      2      -7.7834      2.00000
      3      -2.6714      2.00000
      4      -0.9926      2.00000
      5      -0.9508      2.00000
      6      -0.4009      2.00000
      7       0.1714      2.00000
      8       3.2846      2.00000
      9       3.3401      2.00000
     10       5.5543      2.00000
     11       5.8324      2.00000
     12       6.2222      2.00000
     13       6.7023      2.00000
     14       7.0331      2.00000
     15       9.7975      2.00000
     16      11.9072      0.00000
     17      13.2523      0.00000
     18      13.6757      0.00000
     19      13.8813      0.00000
     20      15.3511      0.00000
     21      16.8231      0.00000
     22      17.7678      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2784      2.00000
      2      -7.6016      2.00000
      3      -6.3559      2.00000
      4      -1.8414      2.00000
      5      -1.7444      2.00000
      6       0.7896      2.00000
      7       1.4666      2.00000
      8       2.0997      2.00000
      9       2.9655      2.00000
     10       4.5861      2.00000
     11       6.5313      2.00000
     12       8.8692      2.00000
     13       9.6964      2.00000
     14       9.7977      2.00000
     15      10.5985      2.00000
     16      10.6576      2.00000
     17      12.3478      0.00000
     18      12.7174      0.00000
     19      14.0066      0.00000
     20      15.7373      0.00000
     21      15.8577      0.00000
     22      17.0368      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.9009      2.00000
      2      -6.2255      2.00000
      3      -5.5567      2.00000
      4      -4.4015      2.00000
      5      -1.8712      2.00000
      6      -0.5335      2.00000
      7       1.5031      2.00000
      8       3.8721      2.00000
      9       5.3622      2.00000
     10       5.6885      2.00000
     11       5.7210      2.00000
     12       7.6685      2.00000
     13       7.9464      2.00000
     14       9.1090      2.00000
     15      10.5521      2.00000
     16      11.3468      1.99876
     17      12.1996      0.00000
     18      14.1584      0.00000
     19      15.0931      0.00000
     20      16.3827      0.00000
     21      16.4790      0.00000
     22      17.2104      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0806      2.00000
      2      -6.6791      2.00000
      3      -3.9213      2.00000
      4      -2.9505      2.00000
      5      -0.2444      2.00000
      6       0.6899      2.00000
      7       1.6050      2.00000
      8       2.5042      2.00000
      9       2.7157      2.00000
     10       4.3495      2.00000
     11       4.7473      2.00000
     12       8.0854      2.00000
     13       8.2244      2.00000
     14       8.5936      2.00000
     15       9.8701      2.00000
     16      10.3163      2.00000
     17      12.1945      0.00000
     18      14.9290      0.00000
     19      15.1369      0.00000
     20      15.3047      0.00000
     21      16.0272      0.00000
     22      17.3092      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0877      2.00000
      2      -7.4016      2.00000
      3      -2.6356      2.00000
      4      -1.4734      2.00000
      5      -0.7104      2.00000
      6       0.6393      2.00000
      7       0.7971      2.00000
      8       1.4103      2.00000
      9       3.7800      2.00000
     10       3.9008      2.00000
     11       4.6495      2.00000
     12       5.5200      2.00000
     13       8.3325      2.00000
     14       8.9307      2.00000
     15       9.5274      2.00000
     16      13.2551      0.00000
     17      13.2721      0.00000
     18      13.6410      0.00000
     19      13.9659      0.00000
     20      14.6501      0.00000
     21      16.6211      0.00000
     22      18.0748      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4799      2.00000
      2      -5.8150      2.00000
      3      -4.9840      2.00000
      4      -3.8126      2.00000
      5      -1.3730      2.00000
      6       0.1756      2.00000
      7       0.4135      2.00000
      8       2.2394      2.00000
      9       2.8173      2.00000
     10       4.5956      2.00000
     11       6.4220      2.00000
     12       8.1610      2.00000
     13      10.0705      2.00000
     14      10.3192      2.00000
     15      11.4960      1.73702
     16      12.2469      0.00000
     17      12.2523      0.00000
     18      14.1929      0.00000
     19      14.6417      0.00000
     20      15.1709      0.00000
     21      15.5076      0.00000
     22      16.8854      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -7.5162      2.00000
      2      -7.1570      2.00000
      3      -7.0918      2.00000
      4      -4.5840      2.00000
      5      -0.5875      2.00000
      6       0.2319      2.00000
      7       1.8491      2.00000
      8       3.6424      2.00000
      9       4.4541      2.00000
     10       6.1619      2.00000
     11       6.2711      2.00000
     12       7.1359      2.00000
     13       8.8968      2.00000
     14       9.3160      2.00000
     15       9.9157      2.00000
     16      11.6414      0.34912
     17      11.7355      0.02332
     18      13.0429      0.00000
     19      13.8806      0.00000
     20      14.5485      0.00000
     21      16.3423      0.00000
     22      17.1331      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3040      2.00000
      2      -7.9057      2.00000
      3      -4.3248      2.00000
      4      -4.0193      2.00000
      5       1.6474      2.00000
      6       2.2152      2.00000
      7       2.2839      2.00000
      8       3.2196      2.00000
      9       3.5780      2.00000
     10       3.6800      2.00000
     11       5.6583      2.00000
     12       6.7143      2.00000
     13       6.7842      2.00000
     14       7.8732      2.00000
     15       9.3026      2.00000
     16      10.3377      2.00000
     17      11.2429      2.00000
     18      13.2373      0.00000
     19      13.3105      0.00000
     20      13.9192      0.00000
     21      17.2981      0.00000
     22      19.1434      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2501      2.00000
      2      -4.4609      2.00000
      3      -2.8823      2.00000
      4      -1.6955      2.00000
      5      -0.7449      2.00000
      6      -0.6298      2.00000
      7       0.7515      2.00000
      8       2.5157      2.00000
      9       3.2035      2.00000
     10       4.0821      2.00000
     11       4.3635      2.00000
     12       6.3169      2.00000
     13       7.3389      2.00000
     14       9.4278      2.00000
     15      10.0093      2.00000
     16      10.6941      2.00000
     17      11.3188      1.99971
     18      13.0027      0.00000
     19      13.7091      0.00000
     20      14.9001      0.00000
     21      16.9836      0.00000
     22      18.5730      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2833      2.00000
      2      -5.7517      2.00000
      3      -4.7090      2.00000
      4      -2.9751      2.00000
      5      -0.0081      2.00000
      6       0.3032      2.00000
      7       1.4448      2.00000
      8       1.6951      2.00000
      9       3.3141      2.00000
     10       4.3341      2.00000
     11       5.8850      2.00000
     12       8.5805      2.00000
     13       9.2871      2.00000
     14       9.3703      2.00000
     15       9.8505      2.00000
     16      10.9785      2.00000
     17      11.4859      1.79326
     18      11.9645      0.00000
     19      12.3209      0.00000
     20      15.6473      0.00000
     21      17.0257      0.00000
     22      17.6234      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -8.9448      2.00000
      2      -7.9378      2.00000
      3      -5.1779      2.00000
      4      -4.3949      2.00000
      5       0.8865      2.00000
      6       2.1482      2.00000
      7       3.2900      2.00000
      8       3.6317      2.00000
      9       4.6411      2.00000
     10       5.9489      2.00000
     11       5.9578      2.00000
     12       6.5152      2.00000
     13       6.8470      2.00000
     14       7.4782      2.00000
     15       8.9733      2.00000
     16       9.3677      2.00000
     17      10.6446      2.00000
     18      12.0879      0.00000
     19      13.5381      0.00000
     20      13.8165      0.00000
     21      16.9514      0.00000
     22      17.2762      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8012      2.00000
      2      -4.8206      2.00000
      3      -4.6539      2.00000
      4      -4.3490      2.00000
      5       0.6031      2.00000
      6       2.0021      2.00000
      7       3.4329      2.00000
      8       4.1424      2.00000
      9       4.5332      2.00000
     10       5.0334      2.00000
     11       5.3691      2.00000
     12       5.3931      2.00000
     13       5.7151      2.00000
     14       7.5603      2.00000
     15       9.2256      2.00000
     16       9.3331      2.00000
     17       9.6346      2.00000
     18      10.7538      2.00000
     19      13.2901      0.00000
     20      13.9187      0.00000
     21      17.1380      0.00000
     22      19.1444      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2479      2.00000
      2      -6.2124      2.00000
      3      -4.9442      2.00000
      4      -2.2806      2.00000
      5      -0.7122      2.00000
      6       0.5890      2.00000
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      8       2.5689      2.00000
      9       2.8626      2.00000
     10       4.8842      2.00000
     11       5.7621      2.00000
     12       7.1235      2.00000
     13       7.9002      2.00000
     14       9.7435      2.00000
     15      10.1896      2.00000
     16      11.2646      1.99999
     17      11.8465      0.00012
     18      12.0653      0.00000
     19      12.4898      0.00000
     20      14.1728      0.00000
     21      16.2847      0.00000
     22      18.6819      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.5208      2.00000
      2      -6.9790      2.00000
      3      -4.0991      2.00000
      4      -3.3023      2.00000
      5      -1.6689      2.00000
      6      -0.1732      2.00000
      7       1.6609      2.00000
      8       2.6398      2.00000
      9       4.3270      2.00000
     10       5.0278      2.00000
     11       6.0339      2.00000
     12       7.3045      2.00000
     13       7.8853      2.00000
     14       9.3106      2.00000
     15       9.9831      2.00000
     16      12.8858      0.00000
     17      13.0615      0.00000
     18      13.8832      0.00000
     19      14.0970      0.00000
     20      15.3713      0.00000
     21      15.7871      0.00000
     22      15.9422      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0143      2.00000
      2      -7.5001      2.00000
      3      -7.4771      2.00000
      4      -1.1052      2.00000
      5      -0.4657      2.00000
      6       0.4080      2.00000
      7       1.1310      2.00000
      8       2.5647      2.00000
      9       3.3689      2.00000
     10       4.9609      2.00000
     11       6.4853      2.00000
     12       7.3829      2.00000
     13       7.7994      2.00000
     14       9.4850      2.00000
     15      10.9176      2.00000
     16      11.5002      1.71109
     17      11.5579      1.19265
     18      13.8208      0.00000
     19      15.1961      0.00000
     20      15.5379      0.00000
     21      16.0686      0.00000
     22      17.3928      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.5759      2.00000
      2      -7.7882      2.00000
      3      -4.5204      2.00000
      4      -2.4647      2.00000
      5      -0.2587      2.00000
      6       0.7672      2.00000
      7       1.1506      2.00000
      8       3.2289      2.00000
      9       5.4274      2.00000
     10       6.0716      2.00000
     11       6.0875      2.00000
     12       6.3184      2.00000
     13       8.0147      2.00000
     14       8.0457      2.00000
     15       8.7783      2.00000
     16      10.7942      2.00000
     17      10.9584      2.00000
     18      13.2198      0.00000
     19      13.3657      0.00000
     20      13.7116      0.00000
     21      17.2332      0.00000
     22      17.6028      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1395      2.00000
      2      -6.6475      2.00000
      3      -4.5579      2.00000
      4      -4.5401      2.00000
      5      -2.0893      2.00000
      6       0.3643      2.00000
      7       1.7884      2.00000
      8       2.2735      2.00000
      9       4.2112      2.00000
     10       5.1734      2.00000
     11       7.6236      2.00000
     12       8.2060      2.00000
     13       8.7763      2.00000
     14       9.7196      2.00000
     15      11.3525      1.99836
     16      11.5505      1.27261
     17      12.8786      0.00000
     18      13.3951      0.00000
     19      13.4154      0.00000
     20      14.6731      0.00000
     21      15.9321      0.00000
     22      16.8012      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1574      2.00000
      2      -7.4087      2.00000
      3      -4.0468      2.00000
      4      -3.8258      2.00000
      5      -2.4316      2.00000
      6      -1.3452      2.00000
      7      -1.0284      2.00000
      8       1.5390      2.00000
      9       5.7777      2.00000
     10       6.2285      2.00000
     11       8.8143      2.00000
     12       9.2012      2.00000
     13       9.3461      2.00000
     14       9.8347      2.00000
     15      11.3601      1.99765
     16      12.7788      0.00000
     17      13.8252      0.00000
     18      14.1749      0.00000
     19      14.5071      0.00000
     20      14.8541      0.00000
     21      15.2977      0.00000
     22      16.1094      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.3991      2.00000
      2      -7.0567      2.00000
      3      -6.2869      2.00000
      4      -3.6184      2.00000
      5      -2.6329      2.00000
      6      -1.9882      2.00000
      7       0.6911      2.00000
      8       2.7800      2.00000
      9       4.6069      2.00000
     10       6.4864      2.00000
     11       8.3929      2.00000
     12       9.6332      2.00000
     13       9.8041      2.00000
     14      10.7950      2.00000
     15      10.9436      2.00000
     16      11.3275      1.99954
     17      12.3827      0.00000
     18      14.3677      0.00000
     19      14.9650      0.00000
     20      15.1828      0.00000
     21      15.8579      0.00000
     22      16.1667      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7908      2.00000
      2      -6.5372      2.00000
      3      -5.3663      2.00000
      4      -4.8575      2.00000
      5      -1.5466      2.00000
      6      -0.6395      2.00000
      7       1.0676      2.00000
      8       4.6501      2.00000
      9       5.7880      2.00000
     10       6.3180      2.00000
     11       6.6948      2.00000
     12       7.9319      2.00000
     13       8.0867      2.00000
     14       9.3974      2.00000
     15       9.8901      2.00000
     16      10.2051      2.00000
     17      12.1758      0.00000
     18      14.2562      0.00000
     19      14.7119      0.00000
     20      15.2083      0.00000
     21      16.5926      0.00000
     22      17.1812      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8481      2.00000
      2      -6.9403      2.00000
      3      -6.2369      2.00000
      4      -2.4001      2.00000
      5      -0.7374      2.00000
      6      -0.5604      2.00000
      7       1.1440      2.00000
      8       1.4874      2.00000
      9       4.0710      2.00000
     10       6.7103      2.00000
     11       7.0535      2.00000
     12       7.7786      2.00000
     13       8.9541      2.00000
     14       9.7289      2.00000
     15      11.4091      1.98117
     16      11.8302      0.00031
     17      12.0317      0.00000
     18      13.0086      0.00000
     19      13.3638      0.00000
     20      14.6061      0.00000
     21      15.2810      0.00000
     22      17.9512      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8572      2.00000
      2      -6.3358      2.00000
      3      -4.0424      2.00000
      4      -2.9470      2.00000
      5      -2.5859      2.00000
      6      -2.5530      2.00000
      7      -0.9945      2.00000
      8       1.3004      2.00000
      9       5.7107      2.00000
     10       6.4473      2.00000
     11       7.3294      2.00000
     12       7.8686      2.00000
     13      10.7954      2.00000
     14      11.8960      0.00001
     15      12.2366      0.00000
     16      12.5408      0.00000
     17      14.2663      0.00000
     18      14.3238      0.00000
     19      14.3439      0.00000
     20      14.7353      0.00000
     21      14.9015      0.00000
     22      15.2116      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6060      2.00000
      2      -6.8569      2.00000
      3      -5.4420      2.00000
      4      -4.8054      2.00000
      5      -2.8974      2.00000
      6      -1.5562      2.00000
      7      -0.2988      2.00000
      8       4.7901      2.00000
      9       6.5019      2.00000
     10       6.5860      2.00000
     11       7.2267      2.00000
     12       7.7804      2.00000
     13       9.1373      2.00000
     14       9.9199      2.00000
     15      12.2778      0.00000
     16      12.4752      0.00000
     17      13.2829      0.00000
     18      13.8948      0.00000
     19      14.1733      0.00000
     20      14.5311      0.00000
     21      14.9977      0.00000
     22      15.5581      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4919      2.00000
      2      -7.1620      2.00000
      3      -6.8268      2.00000
      4      -5.3418      2.00000
      5      -1.5458      2.00000
      6       2.1454      2.00000
      7       2.2925      2.00000
      8       3.2428      2.00000
      9       4.7269      2.00000
     10       5.7579      2.00000
     11       7.4003      2.00000
     12       7.6984      2.00000
     13       8.7764      2.00000
     14       9.3521      2.00000
     15       9.9998      2.00000
     16      10.5027      2.00000
     17      12.2095      0.00000
     18      12.2335      0.00000
     19      13.1655      0.00000
     20      14.3859      0.00000
     21      16.1224      0.00000
     22      17.2557      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1410      2.00000
      2      -6.8112      2.00000
      3      -4.7547      2.00000
      4      -1.4469      2.00000
      5      -1.1611      2.00000
      6       1.9683      2.00000
      7       2.0387      2.00000
      8       2.4289      2.00000
      9       3.5766      2.00000
     10       3.6555      2.00000
     11       4.3172      2.00000
     12       7.4323      2.00000
     13       9.1050      2.00000
     14       9.2797      2.00000
     15      10.6716      2.00000
     16      11.1899      2.00000
     17      11.3891      1.99149
     18      11.4050      1.98389
     19      12.7899      0.00000
     20      15.2290      0.00000
     21      15.2485      0.00000
     22      17.8080      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.7502      2.00000
      2      -6.5593      2.00000
      3      -4.2220      2.00000
      4      -3.0512      2.00000
      5      -0.5137      2.00000
      6      -0.4608      2.00000
      7       0.5453      2.00000
      8       2.1148      2.00000
      9       2.6989      2.00000
     10       5.9369      2.00000
     11       6.1238      2.00000
     12       7.6770      2.00000
     13       7.7936      2.00000
     14      10.3869      2.00000
     15      11.1639      2.00000
     16      12.1516      0.00000
     17      12.2949      0.00000
     18      14.1646      0.00000
     19      14.4103      0.00000
     20      14.5494      0.00000
     21      16.3484      0.00000
     22      17.4764      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.0039      2.00000
      2      -7.9155      2.00000
      3      -6.7330      2.00000
      4      -2.8654      2.00000
      5      -0.1721      2.00000
      6       0.3880      2.00000
      7       2.1087      2.00000
      8       3.3025      2.00000
      9       4.5874      2.00000
     10       4.8945      2.00000
     11       5.0416      2.00000
     12       7.3843      2.00000
     13       8.4291      2.00000
     14       9.4585      2.00000
     15      10.2041      2.00000
     16      11.9293      0.00000
     17      12.1583      0.00000
     18      12.4799      0.00000
     19      14.2179      0.00000
     20      15.1591      0.00000
     21      15.3408      0.00000
     22      17.4248      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1319      2.00000
      2      -8.0451      2.00000
      3      -5.0514      2.00000
      4      -3.9773      2.00000
      5       1.4924      2.00000
      6       1.5800      2.00000
      7       3.5697      2.00000
      8       3.7218      2.00000
      9       4.2980      2.00000
     10       4.8611      2.00000
     11       5.4738      2.00000
     12       6.6915      2.00000
     13       7.4854      2.00000
     14       8.4374      2.00000
     15       8.4865      2.00000
     16       9.2302      2.00000
     17      11.7720      0.00536
     18      11.8569      0.00007
     19      13.0310      0.00000
     20      13.6757      0.00000
     21      16.8730      0.00000
     22      17.0992      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
  9.412  12.498  -0.004   0.003   0.002   0.013  -0.010  -0.007
 12.498  16.595  -0.005   0.004   0.003   0.017  -0.013  -0.009
 -0.004  -0.005  -3.661  -0.002  -0.002   7.176   0.003   0.004
  0.003   0.004  -0.002  -3.659  -0.002   0.003   7.173   0.003
  0.002   0.003  -0.002  -0.002  -3.656   0.004   0.003   7.169
  0.013   0.017   7.176   0.003   0.004 -16.159  -0.007  -0.008
 -0.010  -0.013   0.003   7.173   0.003  -0.007 -16.156  -0.006
 -0.007  -0.009   0.004   0.003   7.169  -0.008  -0.006 -16.149
 total augmentation occupancy for first ion, spin component:           1
  5.737  -2.463  -0.492   0.329   0.173  -0.075   0.051   0.026
 -2.463   1.378   0.353  -0.254  -0.139   0.040  -0.028  -0.014
 -0.492   0.353   1.404  -0.079  -0.049   0.109  -0.011   0.004
  0.329  -0.254  -0.079   1.233   0.013  -0.011   0.087   0.005
  0.173  -0.139  -0.049   0.013   1.229   0.004   0.005   0.086
 -0.075   0.040   0.109  -0.011   0.004   0.012  -0.001   0.001
  0.051  -0.028  -0.011   0.087   0.005  -0.001   0.009   0.001
  0.026  -0.014   0.004   0.005   0.086   0.001   0.001   0.008


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


    CHARGE:  cpu time    0.0417: real time    0.0417
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1006: real time    0.1006
    STRESS:  cpu time    0.2302: real time    0.2302
    FORCOR:  cpu time    0.0215: real time    0.0215
    FORHAR:  cpu time    0.0051: real time    0.0051
    MIXING:  cpu time    0.0007: real time    0.0007
    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   123.33301   123.33301   123.33301
  Ewald    -535.23637  -414.60547  -530.25029    24.87049   -18.69145    31.51044
  Hartree    14.16610    28.25070    11.38922     5.62294     1.77965     4.49655
  E(xc)    -118.69245  -118.64447  -118.87861     0.21611    -0.17951     0.06671
  Local      26.79202   -79.51608    34.77485   -27.22150    20.50163   -27.41094
  n-local    -3.83385    -6.38154    -3.62651     3.05729    -0.04521    -0.08467
  augment    -1.61285    -1.67212    -1.65161    -0.04967    -0.03023    -0.02998
  Kinetic   489.98467   499.02077   502.15369   -30.26419    21.34831    -5.99180
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.09971    29.78480    17.24375   -23.76852    24.68318     2.55631
  in kB    -191.67505  1119.47524   648.11418  -893.35049   927.72853    96.07991
  external pressure =      525.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.107E+02 -.317E+02 0.249E+02   -.128E+02 0.358E+02 -.279E+02   0.276E+01 -.497E+01 0.493E+01   0.379E-04 -.210E-03 0.677E-03
   -.107E+02 0.317E+02 -.249E+02   0.128E+02 -.358E+02 0.279E+02   -.276E+01 0.497E+01 -.493E+01   -.379E-04 0.210E-03 -.677E-03
   0.107E+02 -.317E+02 0.249E+02   -.128E+02 0.358E+02 -.279E+02   0.276E+01 -.497E+01 0.493E+01   0.379E-04 -.210E-03 0.677E-03
   -.107E+02 0.317E+02 -.249E+02   0.128E+02 -.358E+02 0.279E+02   -.276E+01 0.497E+01 -.493E+01   -.379E-04 0.210E-03 -.677E-03
   0.107E+02 -.317E+02 0.249E+02   -.128E+02 0.358E+02 -.279E+02   0.276E+01 -.497E+01 0.493E+01   0.379E-04 -.210E-03 0.677E-03
   -.107E+02 0.317E+02 -.249E+02   0.128E+02 -.358E+02 0.279E+02   -.276E+01 0.497E+01 -.493E+01   -.379E-04 0.210E-03 -.677E-03
   0.107E+02 -.317E+02 0.249E+02   -.128E+02 0.358E+02 -.279E+02   0.276E+01 -.497E+01 0.493E+01   0.379E-04 -.210E-03 0.677E-03
   -.107E+02 0.317E+02 -.249E+02   0.128E+02 -.358E+02 0.279E+02   -.276E+01 0.497E+01 -.493E+01   -.379E-04 0.210E-03 -.677E-03
 -----------------------------------------------------------------------------------------------
   -.153E-11 0.880E-12 -.315E-11   -.355E-14 0.711E-14 -.107E-13   -.133E-14 -.888E-15 -.178E-14   -.323E-14 0.889E-14 -.500E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.98580     -0.97869      1.41018         0.677998     -0.796583      1.995955
      2.84990     -0.87478      2.79980        -0.677998      0.796583     -1.995955
      2.49141     -0.40745     -0.95741         0.677998     -0.796583      1.995955
      3.35551     -0.30354      0.43222        -0.677998      0.796583     -1.995955
      1.22899     -2.53102      0.31155         0.677998     -0.796583      1.995955
      2.09309     -2.42711      1.70117        -0.677998      0.796583     -1.995955
      3.76936     -2.30873      1.01444         0.677998     -0.796583      1.995955
      4.63346     -2.20482      2.40406        -0.677998      0.796583     -1.995955
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -46.08487457 eV

  energy  without entropy=      -46.07694563  energy(sigma->0) =      -46.08091010
 
 d Force = 0.1745519E+01[ 0.165E+01, 0.184E+01]  d Energy = 0.2118353E+01-0.373E+00
 d Force =-0.2705960E+02[-0.397E+02,-0.144E+02]  d Ewald  =-0.2690543E+02-0.154E+00


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


    POTLOK:  cpu time    0.0220: real time    0.0220


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


 Conjugate gradient step on ions:
 trial-energy change:   -2.118353  1 .order   -1.745519   -1.843361   -1.647677
  (g-gl).g = 0.160E+01      g.g   = 0.184E+01  gl.gl    = 0.643E+02
 g(Force)  = 0.184E+01   g(Stress)= 0.000E+00 ortho     = 0.233E+00
 gamma     =   0.02496
 trial     =   1.00055
 opt step  =   4.00222  (harmonic =   9.42529) maximal distance =0.31480240
 next E    =   -52.648810   (d E  =  -8.68229)


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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0195: real time    0.0195
     LOOP+:  cpu time    5.5991: real time    5.6083


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


    POTLOK:  cpu time    0.0203: real time    0.0203
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4353: real time    0.4353
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0403: real time    0.0403
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4990: real time    0.4990

 eigenvalue-minimisations  :  1486
 total energy-change (2. order) : 0.1698490E+02  (-0.1779063E+03)
 number of electron      32.0000001 magnetization 
 augmentation part        1.0059816 magnetization 

 Broyden mixing:
  rms(total) = 0.33772E+01    rms(broyden)= 0.33771E+01
  rms(prec ) = 0.46378E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1241.18294343
  -Hartree energ DENC   =      -130.65621714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.13734889
  PAW double counting   =      2217.15172166    -2222.17883878
  entropy T*S    EENTRO =        -0.00567222
  eigenvalues    EBANDS =       -67.90068844
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -29.09997563 eV

  energy without entropy =      -29.09430341  energy(sigma->0) =      -29.09713952


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




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


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.6166: real time    0.6166
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6961: real time    0.6961

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.1495681E+01  (-0.7629046E+01)
 number of electron      32.0000001 magnetization 
 augmentation part        1.0394780 magnetization 

 Broyden mixing:
  rms(total) = 0.13001E+01    rms(broyden)= 0.13000E+01
  rms(prec ) = 0.26493E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8293
  0.8293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1241.18294343
  -Hartree energ DENC   =      -158.09499001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       117.03205497
  PAW double counting   =      5475.96104411    -5481.76271422
  entropy T*S    EENTRO =        -0.00360952
  eigenvalues    EBANDS =       -43.07981203
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -30.59565630 eV

  energy without entropy =      -30.59204678  energy(sigma->0) =      -30.59385154


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




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


    POTLOK:  cpu time    0.0277: real time    0.0277
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.6342: real time    0.6342
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7242: real time    0.7242

 eigenvalue-minimisations  :  1450
 total energy-change (2. order) : 0.2882853E+01  (-0.3531693E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.9990228 magnetization 

 Broyden mixing:
  rms(total) = 0.63942E+00    rms(broyden)= 0.63942E+00
  rms(prec ) = 0.12616E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4087
  1.0112  1.8063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1241.18294343
  -Hartree energ DENC   =      -180.63162225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.61985047
  PAW double counting   =      5367.70458105    -5374.20441935
  entropy T*S    EENTRO =        -0.00572650
  eigenvalues    EBANDS =       -18.54783716
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.71280335 eV

  energy without entropy =      -27.70707686  energy(sigma->0) =      -27.70994011


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




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


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6792: real time    0.6793
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0794: real time    0.0794
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7917: real time    0.7918

 eigenvalue-minimisations  :  1554
 total energy-change (2. order) : 0.7717293E+00  (-0.2455242E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9549964 magnetization 

 Broyden mixing:
  rms(total) = 0.77911E-01    rms(broyden)= 0.77886E-01
  rms(prec ) = 0.12666E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5844
  1.0075  1.8729  1.8729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1241.18294343
  -Hartree energ DENC   =      -201.79900437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.13590110
  PAW double counting   =      5371.74787342    -5378.84309557
  entropy T*S    EENTRO =        -0.00500007
  eigenvalues    EBANDS =         2.46988105
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.94107405 eV

  energy without entropy =      -26.93607398  energy(sigma->0) =      -26.93857401


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




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


    POTLOK:  cpu time    0.0295: real time    0.0295
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.4960: real time    0.4960
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5708: real time    0.5708

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.1680599E-01  (-0.1769554E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9494298 magnetization 

 Broyden mixing:
  rms(total) = 0.58158E-01    rms(broyden)= 0.58156E-01
  rms(prec ) = 0.72494E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4809
  2.2927  1.9031  0.9767  0.7512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1241.18294343
  -Hartree energ DENC   =      -200.97023233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.10617010
  PAW double counting   =      5528.35436977    -5535.40610235
  entropy T*S    EENTRO =        -0.00501601
  eigenvalues    EBANDS =         1.61056039
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.95788003 eV

  energy without entropy =      -26.95286403  energy(sigma->0) =      -26.95537203


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




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


    POTLOK:  cpu time    0.0215: real time    0.0215
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4833: real time    0.4833
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0407: real time    0.0407
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5486: real time    0.5486

 eigenvalue-minimisations  :  1658
 total energy-change (2. order) : 0.8975724E-04  (-0.1727075E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9489700 magnetization 

 Broyden mixing:
  rms(total) = 0.36947E-01    rms(broyden)= 0.36947E-01
  rms(prec ) = 0.44265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5576
  2.5092  1.7667  0.9358  1.0651  1.5113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1241.18294343
  -Hartree energ DENC   =      -201.32541543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.13687136
  PAW double counting   =      5522.84765753    -5529.89848232
  entropy T*S    EENTRO =        -0.00501387
  eigenvalues    EBANDS =         1.93422207
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.95779028 eV

  energy without entropy =      -26.95277640  energy(sigma->0) =      -26.95528334


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




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


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4504: real time    0.4504
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0407: real time    0.0407
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5153: real time    0.5153

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) : 0.1985126E-03  (-0.8428448E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9482341 magnetization 

 Broyden mixing:
  rms(total) = 0.78861E-02    rms(broyden)= 0.78859E-02
  rms(prec ) = 0.87593E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5842
  2.6227  2.3104  1.7106  1.0124  0.9633  0.8860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1241.18294343
  -Hartree energ DENC   =      -201.81843361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.17293300
  PAW double counting   =      5475.47113302    -5482.52351648
  entropy T*S    EENTRO =        -0.00499084
  eigenvalues    EBANDS =         2.39291275
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.95759176 eV

  energy without entropy =      -26.95260092  energy(sigma->0) =      -26.95509634


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




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


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5015: real time    0.5015
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0498: real time    0.0498
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.5756: real time    0.5756

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1119213E-04  (-0.5167753E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9481683 magnetization 

 Broyden mixing:
  rms(total) = 0.11890E-02    rms(broyden)= 0.11889E-02
  rms(prec ) = 0.16335E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7171
  2.9517  2.5151  1.9159  1.6932  0.9512  0.9512  1.0413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1241.18294343
  -Hartree energ DENC   =      -201.83343962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.17423383
  PAW double counting   =      5459.32768380    -5466.37640837
  entropy T*S    EENTRO =        -0.00498700
  eigenvalues    EBANDS =         2.40294401
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.95760296 eV

  energy without entropy =      -26.95261596  energy(sigma->0) =      -26.95510946


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.4145: real time    0.4145
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.5010: real time    0.5010

 eigenvalue-minimisations  :   818
 total energy-change (2. order) :-0.1657458E-05  (-0.1160389E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9481780 magnetization 

 Broyden mixing:
  rms(total) = 0.47049E-03    rms(broyden)= 0.47048E-03
  rms(prec ) = 0.49407E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6397
  2.7854  2.4608  2.2331  1.6811  1.0608  0.9772  0.9596  0.9596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1241.18294343
  -Hartree energ DENC   =      -201.83647434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.17455693
  PAW double counting   =      5455.89817247    -5462.94587364
  entropy T*S    EENTRO =        -0.00498799
  eigenvalues    EBANDS =         2.40463157
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.95760461 eV

  energy without entropy =      -26.95261662  energy(sigma->0) =      -26.95511062


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.4143: real time    0.4143
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4462: real time    0.4462

 eigenvalue-minimisations  :   740
 total energy-change (2. order) : 0.2856609E-06  (-0.1431928E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9481780 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1241.18294343
  -Hartree energ DENC   =      -201.83687354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.17458487
  PAW double counting   =      5456.79082642    -5463.83870225
  entropy T*S    EENTRO =        -0.00498827
  eigenvalues    EBANDS =         2.40517804
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.95760433 eV

  energy without entropy =      -26.95261606  energy(sigma->0) =      -26.95511019


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8013       2 -45.8013       3 -45.8013       4 -45.8013       5 -45.8013
       6 -45.8013       7 -45.8013       8 -45.8013
 
 
 
 E-fermi :   9.7546     XC(G=0): -13.2593     alpha+bet :-18.8091

 Fermi energy:         9.7546338644

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.4280      2.00000
      2      -7.7634      2.00000
      3      -6.3819      2.00000
      4      -6.0716      2.00000
      5      -4.3475      2.00000
      6      -3.2347      2.00000
      7      -1.4615      2.00000
      8       0.8056      2.00000
      9       3.6073      2.00000
     10       3.9756      2.00000
     11       4.8657      2.00000
     12       5.0003      2.00000
     13       5.7883      2.00000
     14       6.6031      2.00000
     15       7.1296      2.00000
     16       7.4298      2.00000
     17       9.3116      2.00000
     18      11.3456      0.00000
     19      11.4422      0.00000
     20      11.9608      0.00000
     21      15.2119      0.00000
     22      16.5588      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3387      2.00000
      2      -8.9201      2.00000
      3      -8.3760      2.00000
      4      -5.8603      2.00000
      5      -3.1135      2.00000
      6      -1.6146      2.00000
      7      -1.4280      2.00000
      8       1.7032      2.00000
      9       2.7984      2.00000
     10       3.4791      2.00000
     11       3.5521      2.00000
     12       4.3343      2.00000
     13       4.5759      2.00000
     14       6.4231      2.00000
     15       6.5104      2.00000
     16       6.6028      2.00000
     17      10.4210      0.00000
     18      12.1633      0.00000
     19      13.9669      0.00000
     20      14.1803      0.00000
     21      17.0572      0.00000
     22      17.8416      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1378      2.00000
      2      -9.2821      2.00000
      3      -8.3560      2.00000
      4      -6.2726      2.00000
      5      -1.7056      2.00000
      6      -0.5786      2.00000
      7      -0.0223      2.00000
      8       0.6243      2.00000
      9       0.7278      2.00000
     10       1.7025      2.00000
     11       1.7125      2.00000
     12       4.0196      2.00000
     13       6.1795      2.00000
     14       6.2837      2.00000
     15       6.9204      2.00000
     16       8.4747      2.00000
     17      11.6802      0.00000
     18      12.8116      0.00000
     19      13.3043      0.00000
     20      14.7907      0.00000
     21      17.4178      0.00000
     22      17.6372      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.3617      2.00000
      2      -7.5562      2.00000
      3      -6.8736      2.00000
      4      -6.8544      2.00000
      5      -3.0129      2.00000
      6      -1.8328      2.00000
      7      -1.6402      2.00000
      8       0.9168      2.00000
      9       1.5352      2.00000
     10       2.8004      2.00000
     11       2.8433      2.00000
     12       4.4569      2.00000
     13       6.4168      2.00000
     14       7.3929      2.00000
     15       8.4172      2.00000
     16       9.1876      2.00000
     17      10.2283      0.00000
     18      11.3656      0.00000
     19      11.7125      0.00000
     20      12.5669      0.00000
     21      14.9142      0.00000
     22      16.7060      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.2818      2.00000
      2      -9.7570      2.00000
      3      -6.5427      2.00000
      4      -5.6897      2.00000
      5      -4.0075      2.00000
      6      -3.7585      2.00000
      7      -0.7394      2.00000
      8       1.6894      2.00000
      9       3.1380      2.00000
     10       4.0893      2.00000
     11       4.3152      2.00000
     12       4.7263      2.00000
     13       5.2318      2.00000
     14       5.9726      2.00000
     15       6.1180      2.00000
     16       6.2134      2.00000
     17      10.4245      0.00000
     18      13.5366      0.00000
     19      13.8139      0.00000
     20      13.8308      0.00000
     21      15.5080      0.00000
     22      16.0171      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9906      2.00000
      2      -9.8123      2.00000
      3      -8.7901      2.00000
      4      -5.7707      2.00000
      5      -2.5251      2.00000
      6      -2.3074      2.00000
      7      -1.6487      2.00000
      8      -0.4375      2.00000
      9       1.5290      2.00000
     10       2.8565      2.00000
     11       3.0821      2.00000
     12       4.0598      2.00000
     13       6.7733      2.00000
     14       7.4756      2.00000
     15       8.4402      2.00000
     16       9.4009      2.00000
     17       9.6134      1.95416
     18      12.4542      0.00000
     19      13.0617      0.00000
     20      15.3722      0.00000
     21      17.0814      0.00000
     22      18.5363      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6446      2.00000
      2      -9.0192      2.00000
      3      -8.0834      2.00000
      4      -7.1917      2.00000
      5      -1.8379      2.00000
      6      -1.2829      2.00000
      7      -0.0675      2.00000
      8      -0.0205      2.00000
      9       0.0881      2.00000
     10       0.9145      2.00000
     11       1.2190      2.00000
     12       3.4453      2.00000
     13       6.3233      2.00000
     14       9.5023      1.99964
     15       9.7444      1.11475
     16       9.8089      0.44275
     17      12.0799      0.00000
     18      12.6910      0.00000
     19      12.8830      0.00000
     20      13.1109      0.00000
     21      17.1786      0.00000
     22      18.6056      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.5209      2.00000
      2      -8.7926      2.00000
      3      -7.5288      2.00000
      4      -6.5449      2.00000
      5      -2.6656      2.00000
      6      -2.4277      2.00000
      7       0.0173      2.00000
      8       0.9789      2.00000
      9       1.6156      2.00000
     10       1.7641      2.00000
     11       2.3485      2.00000
     12       3.9028      2.00000
     13       5.5324      2.00000
     14       6.3745      2.00000
     15       8.2040      2.00000
     16       9.5723      1.99009
     17      12.2807      0.00000
     18      12.3585      0.00000
     19      13.3182      0.00000
     20      14.1470      0.00000
     21      15.4913      0.00000
     22      16.1980      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.5599      2.00000
      2      -9.2775      2.00000
      3      -6.4691      2.00000
      4      -5.6112      2.00000
      5      -4.6595      2.00000
      6      -3.1830      2.00000
      7      -0.9193      2.00000
      8       0.8467      2.00000
      9       3.0257      2.00000
     10       3.4548      2.00000
     11       4.4061      2.00000
     12       4.9672      2.00000
     13       5.2660      2.00000
     14       5.6101      2.00000
     15       6.6108      2.00000
     16       7.7720      2.00000
     17      12.1669      0.00000
     18      12.6031      0.00000
     19      13.0280      0.00000
     20      13.9296      0.00000
     21      15.0659      0.00000
     22      15.8883      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.1492      2.00000
      2      -8.2009      2.00000
      3      -7.9214      2.00000
      4      -6.8486      2.00000
      5      -3.2754      2.00000
      6      -2.2540      2.00000
      7      -1.5196      2.00000
      8      -0.0192      2.00000
      9       1.7530      2.00000
     10       2.2629      2.00000
     11       2.4515      2.00000
     12       3.1998      2.00000
     13       6.6419      2.00000
     14       8.7768      2.00000
     15       9.0904      2.00000
     16      10.2516      0.00000
     17      11.1916      0.00000
     18      12.3640      0.00000
     19      13.6844      0.00000
     20      14.7502      0.00000
     21      14.9859      0.00000
     22      17.9631      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.7374      2.00000
      2      -9.2623      2.00000
      3      -9.1481      2.00000
      4      -7.4681      2.00000
      5      -1.4090      2.00000
      6      -0.6206      2.00000
      7      -0.4369      2.00000
      8       0.5561      2.00000
      9       0.7495      2.00000
     10       1.6277      2.00000
     11       1.6346      2.00000
     12       1.9506      2.00000
     13       6.8877      2.00000
     14       7.7678      2.00000
     15       8.7282      2.00000
     16       8.8439      2.00000
     17      11.6594      0.00000
     18      11.9618      0.00000
     19      13.5575      0.00000
     20      14.2068      0.00000
     21      17.5673      0.00000
     22      19.9235      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8658      2.00000
      2      -9.7437      2.00000
      3      -7.5991      2.00000
      4      -6.9853      2.00000
      5      -2.7824      2.00000
      6      -1.8966      2.00000
      7       1.0627      2.00000
      8       1.6343      2.00000
      9       2.1483      2.00000
     10       2.6000      2.00000
     11       2.8606      2.00000
     12       3.8032      2.00000
     13       4.2471      2.00000
     14       6.5749      2.00000
     15       6.7065      2.00000
     16       8.0459      2.00000
     17       9.5571      1.99479
     18      12.3812      0.00000
     19      13.5656      0.00000
     20      13.7085      0.00000
     21      17.0588      0.00000
     22      18.4267      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.5178      2.00000
      2      -7.3365      2.00000
      3      -6.3791      2.00000
      4      -5.9358      2.00000
      5      -4.6693      2.00000
      6      -3.0279      2.00000
      7      -2.2494      2.00000
      8       1.3776      2.00000
      9       3.1728      2.00000
     10       3.4100      2.00000
     11       4.5819      2.00000
     12       4.8045      2.00000
     13       5.4334      2.00000
     14       6.9635      2.00000
     15       7.8277      2.00000
     16       8.1563      2.00000
     17      10.4729      0.00000
     18      10.9756      0.00000
     19      12.0808      0.00000
     20      13.2623      0.00000
     21      13.3222      0.00000
     22      15.8737      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7376      2.00000
      2      -8.1933      2.00000
      3      -7.5724      2.00000
      4      -6.7481      2.00000
      5      -3.4942      2.00000
      6      -1.3099      2.00000
      7      -1.1954      2.00000
      8       0.6295      2.00000
      9       2.4422      2.00000
     10       2.8940      2.00000
     11       3.5009      2.00000
     12       3.7937      2.00000
     13       4.6231      2.00000
     14       6.6012      2.00000
     15       7.1106      2.00000
     16       8.5925      2.00000
     17      12.2295      0.00000
     18      12.2792      0.00000
     19      13.3645      0.00000
     20      14.5233      0.00000
     21      15.5071      0.00000
     22      17.6223      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6135      2.00000
      2      -9.9149      2.00000
      3      -7.8625      2.00000
      4      -7.4402      2.00000
      5      -0.8655      2.00000
      6      -0.8499      2.00000
      7       0.8792      2.00000
      8       1.0008      2.00000
      9       1.0015      2.00000
     10       1.8742      2.00000
     11       3.5576      2.00000
     12       4.0681      2.00000
     13       4.3974      2.00000
     14       4.9773      2.00000
     15       5.0674      2.00000
     16       9.0076      2.00000
     17      11.8861      0.00000
     18      12.2810      0.00000
     19      12.9020      0.00000
     20      14.2877      0.00000
     21      16.8149      0.00000
     22      19.7647      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.1336      2.00000
      2      -7.5412      2.00000
      3      -7.4679      2.00000
      4      -7.4229      2.00000
      5      -2.9436      2.00000
      6      -1.5345      2.00000
      7      -0.9472      2.00000
      8       1.1943      2.00000
      9       2.6944      2.00000
     10       3.7851      2.00000
     11       3.9270      2.00000
     12       4.9496      2.00000
     13       5.4299      2.00000
     14       6.2437      2.00000
     15       6.6193      2.00000
     16       7.6844      2.00000
     17       8.9809      2.00000
     18      10.9272      0.00000
     19      11.3456      0.00000
     20      11.7096      0.00000
     21      17.8917      0.00000
     22      18.3188      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.6546      2.00000
      2      -8.5962      2.00000
      3      -7.9244      2.00000
      4      -6.2145      2.00000
      5      -2.8232      2.00000
      6      -2.0707      2.00000
      7      -0.9175      2.00000
      8       0.9651      2.00000
      9       1.7000      2.00000
     10       1.9405      2.00000
     11       4.1689      2.00000
     12       5.1205      2.00000
     13       5.1815      2.00000
     14       6.2839      2.00000
     15       7.0407      2.00000
     16       9.3949      2.00000
     17      11.0080      0.00000
     18      12.2121      0.00000
     19      13.1678      0.00000
     20      13.5125      0.00000
     21      13.9830      0.00000
     22      17.9860      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.0307      2.00000
      2      -9.3222      2.00000
      3      -7.1322      2.00000
      4      -6.5009      2.00000
      5      -3.7229      2.00000
      6      -3.2846      2.00000
      7      -1.4585      2.00000
      8       1.2913      2.00000
      9       2.2453      2.00000
     10       3.6009      2.00000
     11       5.1197      2.00000
     12       5.4338      2.00000
     13       5.5649      2.00000
     14       5.6524      2.00000
     15       6.5247      2.00000
     16       7.0681      2.00000
     17      10.1501      0.00000
     18      13.3349      0.00000
     19      15.3766      0.00000
     20      15.3891      0.00000
     21      16.2521      0.00000
     22      16.4757      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0522      2.00000
      2      -9.5249      2.00000
      3      -9.4487      2.00000
      4      -5.3308      2.00000
      5      -2.6785      2.00000
      6      -2.0958      2.00000
      7      -1.2935      2.00000
      8      -0.6643      2.00000
      9       2.1565      2.00000
     10       3.4641      2.00000
     11       3.5823      2.00000
     12       4.1855      2.00000
     13       5.0198      2.00000
     14       6.0668      2.00000
     15       7.8934      2.00000
     16       9.1441      2.00000
     17      11.8742      0.00000
     18      12.1255      0.00000
     19      15.1437      0.00000
     20      15.3532      0.00000
     21      16.1852      0.00000
     22      16.8675      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1425      2.00000
      2      -9.8402      2.00000
      3      -7.5131      2.00000
      4      -6.3571      2.00000
      5      -1.0562      2.00000
      6      -1.0533      2.00000
      7      -0.3699      2.00000
      8       0.0767      2.00000
      9       0.2222      2.00000
     10       0.8306      2.00000
     11       3.5459      2.00000
     12       3.7340      2.00000
     13       5.1782      2.00000
     14       8.1612      2.00000
     15       9.2244      2.00000
     16       9.2887      2.00000
     17      10.0934      0.00000
     18      11.5919      0.00000
     19      12.0389      0.00000
     20      14.7151      0.00000
     21      16.7898      0.00000
     22      19.8540      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.6861      2.00000
      2      -9.1680      2.00000
      3      -7.5491      2.00000
      4      -7.3439      2.00000
      5      -3.3812      2.00000
      6      -1.9469      2.00000
      7      -1.9412      2.00000
      8       0.4642      2.00000
      9       3.1905      2.00000
     10       3.4682      2.00000
     11       3.5691      2.00000
     12       4.2056      2.00000
     13       4.8286      2.00000
     14       7.3873      2.00000
     15       7.5889      2.00000
     16       7.6104      2.00000
     17      12.0994      0.00000
     18      12.8825      0.00000
     19      14.2951      0.00000
     20      14.6378      0.00000
     21      14.6407      0.00000
     22      18.2759      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9161      2.00000
      2      -9.8965      2.00000
      3      -7.2787      2.00000
      4      -5.4361      2.00000
      5      -4.9645      2.00000
      6      -3.1331      2.00000
      7      -3.0910      2.00000
      8      -1.9927      2.00000
      9       4.1679      2.00000
     10       4.4535      2.00000
     11       4.8943      2.00000
     12       6.4505      2.00000
     13       6.5194      2.00000
     14       6.8322      2.00000
     15       7.3300      2.00000
     16       8.0182      2.00000
     17       9.9224      0.01765
     18      13.8862      0.00000
     19      14.0213      0.00000
     20      14.2213      0.00000
     21      17.2264      0.00000
     22      17.4982      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9241      2.00000
      2      -9.1880      2.00000
      3      -8.6508      2.00000
      4      -5.7881      2.00000
      5      -3.1154      2.00000
      6      -3.0611      2.00000
      7      -2.9863      2.00000
      8      -2.0624      2.00000
      9       2.5497      2.00000
     10       3.2348      2.00000
     11       3.9216      2.00000
     12       5.9454      2.00000
     13       6.3999      2.00000
     14       7.6036      2.00000
     15       8.7177      2.00000
     16       9.9146      0.02370
     17      11.7856      0.00000
     18      12.4343      0.00000
     19      14.6644      0.00000
     20      14.8626      0.00000
     21      15.2583      0.00000
     22      17.9873      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.4671      2.00000
      2      -9.1514      2.00000
      3      -7.9501      2.00000
      4      -7.6896      2.00000
      5      -1.9248      2.00000
      6      -1.7340      2.00000
      7      -0.7307      2.00000
      8      -0.4762      2.00000
      9       0.8395      2.00000
     10       2.4401      2.00000
     11       2.6920      2.00000
     12       4.6848      2.00000
     13       5.5161      2.00000
     14       7.3789      2.00000
     15       7.8803      2.00000
     16       9.3476      2.00000
     17      12.9536      0.00000
     18      12.9841      0.00000
     19      13.2557      0.00000
     20      14.5953      0.00000
     21      17.7303      0.00000
     22      18.1494      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.6648      2.00000
      2      -8.9620      2.00000
      3      -8.5006      2.00000
      4      -6.4243      2.00000
      5      -3.1441      2.00000
      6      -1.8927      2.00000
      7      -1.7743      2.00000
      8      -1.1773      2.00000
      9       3.0780      2.00000
     10       3.1986      2.00000
     11       4.9217      2.00000
     12       5.0540      2.00000
     13       5.5696      2.00000
     14       5.9793      2.00000
     15       7.6486      2.00000
     16       7.8753      2.00000
     17      11.9733      0.00000
     18      12.3939      0.00000
     19      14.5606      0.00000
     20      14.8004      0.00000
     21      14.9835      0.00000
     22      17.9370      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.7827      2.00000
      2      -8.6641      2.00000
      3      -7.2411      2.00000
      4      -5.3040      2.00000
      5      -5.1991      2.00000
      6      -3.4217      2.00000
      7      -3.0536      2.00000
      8      -2.3332      2.00000
      9       3.9253      2.00000
     10       4.2076      2.00000
     11       5.1014      2.00000
     12       5.8691      2.00000
     13       6.2494      2.00000
     14       6.5391      2.00000
     15       8.0822      2.00000
     16       9.8066      0.46246
     17      11.5923      0.00000
     18      12.7892      0.00000
     19      12.8103      0.00000
     20      15.3979      0.00000
     21      16.7516      0.00000
     22      16.7565      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9724      2.00000
      2      -8.9633      2.00000
      3      -8.0064      2.00000
      4      -7.4693      2.00000
      5      -3.6914      2.00000
      6      -2.4226      2.00000
      7      -2.3359      2.00000
      8      -1.3833      2.00000
      9       2.8082      2.00000
     10       3.9913      2.00000
     11       4.1671      2.00000
     12       4.9048      2.00000
     13       7.2029      2.00000
     14       7.2372      2.00000
     15       7.7001      2.00000
     16       7.7918      2.00000
     17      10.9671      0.00000
     18      13.6872      0.00000
     19      14.1846      0.00000
     20      14.3048      0.00000
     21      16.2976      0.00000
     22      19.4992      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5210      2.00000
      2      -9.1577      2.00000
      3      -8.8983      2.00000
      4      -8.4348      2.00000
      5      -1.4841      2.00000
      6      -0.8842      2.00000
      7      -0.7992      2.00000
      8      -0.2767      2.00000
      9       2.1248      2.00000
     10       2.3995      2.00000
     11       2.6304      2.00000
     12       4.3618      2.00000
     13       5.5399      2.00000
     14       6.0237      2.00000
     15       6.8472      2.00000
     16       8.8492      2.00000
     17      11.4314      0.00000
     18      13.3360      0.00000
     19      14.0607      0.00000
     20      14.4647      0.00000
     21      17.1083      0.00000
     22      19.3609      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.6249      2.00000
      2      -8.9763      2.00000
      3      -7.6140      2.00000
      4      -5.8969      2.00000
      5      -2.5322      2.00000
      6      -2.1071      2.00000
      7      -2.0680      2.00000
      8       0.7478      2.00000
      9       2.3435      2.00000
     10       2.3593      2.00000
     11       3.7135      2.00000
     12       4.6276      2.00000
     13       5.1912      2.00000
     14       7.6835      2.00000
     15       8.1591      2.00000
     16       8.4312      2.00000
     17      10.4157      0.00000
     18      12.0000      0.00000
     19      13.1780      0.00000
     20      13.3004      0.00000
     21      15.1975      0.00000
     22      16.7560      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.3194      2.00000
      2      -8.7790      2.00000
      3      -7.1578      2.00000
      4      -6.3670      2.00000
      5      -4.2428      2.00000
      6      -2.8230      2.00000
      7      -1.5636      2.00000
      8       0.2494      2.00000
      9       1.8995      2.00000
     10       4.3739      2.00000
     11       4.7771      2.00000
     12       5.0031      2.00000
     13       5.6937      2.00000
     14       5.7947      2.00000
     15       6.8614      2.00000
     16       8.0721      2.00000
     17      11.9340      0.00000
     18      12.6118      0.00000
     19      14.1317      0.00000
     20      15.3079      0.00000
     21      15.9310      0.00000
     22      16.9129      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9867      2.00000
      2      -9.7787      2.00000
      3      -8.9076      2.00000
      4      -6.4290      2.00000
      5      -3.4553      2.00000
      6      -1.3198      2.00000
      7       0.2166      2.00000
      8       0.5298      2.00000
      9       1.7025      2.00000
     10       3.1570      2.00000
     11       3.4484      2.00000
     12       3.9831      2.00000
     13       5.2561      2.00000
     14       5.4097      2.00000
     15       6.4054      2.00000
     16       9.3754      2.00000
     17      10.4486      0.00000
     18      13.3249      0.00000
     19      14.2905      0.00000
     20      14.6490      0.00000
     21      16.9579      0.00000
     22      18.3105      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7995      2.00000
      2      -9.9071      2.00000
      3      -7.9387      2.00000
      4      -6.9996      2.00000
      5      -0.8750      2.00000
      6      -0.4872      2.00000
      7       0.2376      2.00000
      8       0.2663      2.00000
      9       0.7072      2.00000
     10       1.7240      2.00000
     11       3.1409      2.00000
     12       4.1591      2.00000
     13       5.2065      2.00000
     14       6.2200      2.00000
     15       6.2210      2.00000
     16       9.3957      2.00000
     17      11.2878      0.00000
     18      11.4925      0.00000
     19      12.4601      0.00000
     20      13.9389      0.00000
     21      16.2399      0.00000
     22      19.4544      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
  9.521  12.645  -0.020   0.005  -0.002   0.085  -0.014   0.011
 12.645  16.791  -0.026   0.006  -0.003   0.112  -0.019   0.014
 -0.020  -0.026  -3.720  -0.007  -0.016   7.225   0.011   0.025
  0.005   0.006  -0.007  -3.634  -0.006   0.011   7.082   0.010
 -0.002  -0.003  -0.016  -0.006  -3.633   0.025   0.010   7.080
  0.085   0.112   7.225   0.011   0.025 -16.126  -0.015  -0.040
 -0.014  -0.019   0.011   7.082   0.010  -0.015 -15.889  -0.016
  0.011   0.014   0.025   0.010   7.080  -0.040  -0.016 -15.887
 total augmentation occupancy for first ion, spin component:           1
 10.915  -5.117  -1.329   0.674   0.142  -0.143   0.112   0.033
 -5.117   2.569   0.605  -0.511  -0.142   0.073  -0.064  -0.019
 -1.329   0.605   2.503   0.256   0.275   0.177   0.032   0.026
  0.674  -0.511   0.256   1.744   0.119   0.020   0.152   0.021
  0.142  -0.142   0.275   0.119   1.598   0.021   0.022   0.129
 -0.143   0.073   0.177   0.020   0.021   0.017   0.003   0.003
  0.112  -0.064   0.032   0.152   0.022   0.003   0.016   0.003
  0.033  -0.019   0.026   0.021   0.129   0.003   0.003   0.013


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


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0027: real time    0.0027
    FORNL :  cpu time    0.1421: real time    0.1421
    STRESS:  cpu time    0.3259: real time    0.3259
    FORCOR:  cpu time    0.0283: real time    0.0283
    FORHAR:  cpu time    0.0070: real time    0.0070
    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   123.33301   123.33301   123.33301
  Ewald    -646.10131     4.32743  -599.41120   219.44348   265.61822   139.89847
  Hartree    48.54183   113.14589    40.14827    39.38280    73.74903    28.14982
  E(xc)    -130.49861  -129.51124  -130.36804     0.60542     0.61191     0.26158
  Local      81.19581  -419.84162    53.17380  -214.97466  -307.50364  -144.26770
  n-local   -26.32700   -37.97070   -27.70390    -0.75731     1.10191     1.50083
  augment    -3.74414    -7.84903    -3.80598    -0.76015    -0.48893    -0.24599
  Kinetic   583.44004   586.70945   580.98665    -7.35363     9.33023   -16.58571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      29.83964   232.34319    36.35261    35.58596    42.41874     8.71130
  in kB    1121.53616  8732.72317  1366.32931  1337.51420  1594.32725   327.41795
  external pressure =     3740.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.428E+01 -.105E+03 0.459E+02   0.197E+01 0.147E+03 -.488E+02   0.327E+01 0.362E+01 0.939E+01   0.453E-04 -.589E-04 0.246E-04
   -.428E+01 0.105E+03 -.459E+02   -.197E+01 -.147E+03 0.488E+02   -.327E+01 -.362E+01 -.939E+01   -.453E-04 0.589E-04 -.246E-04
   0.428E+01 -.105E+03 0.459E+02   0.197E+01 0.147E+03 -.488E+02   0.327E+01 0.362E+01 0.939E+01   0.453E-04 -.589E-04 0.246E-04
   -.428E+01 0.105E+03 -.459E+02   -.197E+01 -.147E+03 0.488E+02   -.327E+01 -.362E+01 -.939E+01   -.453E-04 0.589E-04 -.246E-04
   0.428E+01 -.105E+03 0.459E+02   0.197E+01 0.147E+03 -.488E+02   0.327E+01 0.362E+01 0.939E+01   0.453E-04 -.589E-04 0.246E-04
   -.428E+01 0.105E+03 -.459E+02   -.197E+01 -.147E+03 0.488E+02   -.327E+01 -.362E+01 -.939E+01   -.453E-04 0.589E-04 -.246E-04
   0.428E+01 -.105E+03 0.459E+02   0.197E+01 0.147E+03 -.488E+02   0.327E+01 0.362E+01 0.939E+01   0.453E-04 -.589E-04 0.246E-04
   -.428E+01 0.105E+03 -.459E+02   -.197E+01 -.147E+03 0.488E+02   -.327E+01 -.362E+01 -.939E+01   -.453E-04 0.589E-04 -.246E-04
 -----------------------------------------------------------------------------------------------
   -.121E-11 -.319E-11 0.579E-11   -.113E-13 0.000E+00 0.711E-14   -.444E-15 0.888E-15 0.178E-14   -.794E-14 0.283E-13 -.252E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.12015     -1.21479      1.57988         9.527604     45.482574      6.533229
      2.71556     -0.63867      2.63010        -9.527604    -45.482574     -6.533229
      2.62576     -0.64355     -0.78770         9.527604     45.482574      6.533229
      3.22117     -0.06744      0.26251        -9.527604    -45.482574     -6.533229
      1.36333     -2.76712      0.48125         9.527604     45.482574      6.533229
      1.95874     -2.19101      1.53147        -9.527604    -45.482574     -6.533229
      3.90371     -2.54483      1.18414         9.527604     45.482574      6.533229
      4.49912     -1.96872      2.23436        -9.527604    -45.482574     -6.533229
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -26.95760433 eV

  energy  without entropy=      -26.95261606  energy(sigma->0) =      -26.95511019
 
 d Force =-0.3092789E+02[-0.668E+02, 0.494E+01]  d Energy =-0.1912727E+02-0.118E+02
 d Force =-0.2303816E+03[-0.342E+03,-0.119E+03]  d Ewald  =-0.2389069E+03 0.853E+01


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


    POTLOK:  cpu time    0.0293: real time    0.0293


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




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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0272: real time    0.0272
     LOOP+:  cpu time    6.5026: real time    6.5028


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


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5368: real time    0.5368
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6117: real time    0.6118

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2271882E+02  (-0.1673928E+03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.4064492 magnetization 

 Broyden mixing:
  rms(total) = 0.35598E+01    rms(broyden)= 0.35598E+01
  rms(prec ) = 0.53348E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1471.30993676
  -Hartree energ DENC   =       -97.21389613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.08669254
  PAW double counting   =      5456.99091852    -5464.03878585
  entropy T*S    EENTRO =        -0.01484787
  eigenvalues    EBANDS =       111.28811352
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.67642821 eV

  energy without entropy =      -49.66158034  energy(sigma->0) =      -49.66900428


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




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


    POTLOK:  cpu time    0.0214: real time    0.0214
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5365: real time    0.5365
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6030: real time    0.6120

 eigenvalue-minimisations  :  1902
 total energy-change (2. order) : 0.1549419E+01  (-0.8007476E+01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.4469394 magnetization 

 Broyden mixing:
  rms(total) = 0.19167E+01    rms(broyden)= 0.19167E+01
  rms(prec ) = 0.26039E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  0.6816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1471.30993676
  -Hartree energ DENC   =       -70.77866267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.04920342
  PAW double counting   =      7638.94064062    -7644.85490205
  entropy T*S    EENTRO =        -0.00692227
  eigenvalues    EBANDS =        87.29825716
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.12700874 eV

  energy without entropy =      -48.12008647  energy(sigma->0) =      -48.12354760


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




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


    POTLOK:  cpu time    0.0213: real time    0.0303
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4941: real time    0.4941
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5605: real time    0.5605

 eigenvalue-minimisations  :  1662
 total energy-change (2. order) : 0.1284181E+01  (-0.3171733E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.4640994 magnetization 

 Broyden mixing:
  rms(total) = 0.13233E+01    rms(broyden)= 0.13233E+01
  rms(prec ) = 0.15923E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4230
  1.1986  1.6475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1471.30993676
  -Hartree energ DENC   =       -64.11086447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.53485391
  PAW double counting   =      5512.75051760    -5518.32128243
  entropy T*S    EENTRO =        -0.01018906
  eigenvalues    EBANDS =        82.08875984
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.84282757 eV

  energy without entropy =      -46.83263851  energy(sigma->0) =      -46.83773304


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




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


    POTLOK:  cpu time    0.0213: real time    0.0213
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5326: real time    0.5326
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0498: real time    0.0498
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6071: real time    0.6071

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) : 0.4761421E+00  (-0.8782256E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.4779316 magnetization 

 Broyden mixing:
  rms(total) = 0.33525E+00    rms(broyden)= 0.33525E+00
  rms(prec ) = 0.36361E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4718
  2.1454  0.9728  1.2974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1471.30993676
  -Hartree energ DENC   =       -59.66682678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.19247649
  PAW double counting   =      3012.98089125    -3018.18574141
  entropy T*S    EENTRO =        -0.01030755
  eigenvalues    EBANDS =        78.09744542
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.36668551 eV

  energy without entropy =      -46.35637796  energy(sigma->0) =      -46.36153174


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




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


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6494: real time    0.6494
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0607: real time    0.0607
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7389: real time    0.7389

 eigenvalue-minimisations  :  1678
 total energy-change (2. order) :-0.7713780E-02  (-0.1598569E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.4824110 magnetization 

 Broyden mixing:
  rms(total) = 0.58640E-01    rms(broyden)= 0.58639E-01
  rms(prec ) = 0.71341E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5259
  2.5056  1.6419  1.0834  0.8727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1471.30993676
  -Hartree energ DENC   =       -59.29262816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.15193155
  PAW double counting   =      2439.12059167    -2444.22825736
  entropy T*S    EENTRO =        -0.01162248
  eigenvalues    EBANDS =        77.66020843
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.37439929 eV

  energy without entropy =      -46.36277681  energy(sigma->0) =      -46.36858805


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




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


    POTLOK:  cpu time    0.0292: real time    0.0292
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7045: real time    0.7045
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0606: real time    0.0606
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7988: real time    0.7988

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) : 0.1201221E-03  (-0.1801235E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.4823174 magnetization 

 Broyden mixing:
  rms(total) = 0.12094E-01    rms(broyden)= 0.12093E-01
  rms(prec ) = 0.18172E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5484
  2.4744  1.8833  1.4174  0.9361  1.0308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1471.30993676
  -Hartree energ DENC   =       -59.34368028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.14598335
  PAW double counting   =      2314.18560378    -2319.27175665
  entropy T*S    EENTRO =        -0.01152866
  eigenvalues    EBANDS =        77.69572223
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.37427917 eV

  energy without entropy =      -46.36275051  energy(sigma->0) =      -46.36851484


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




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


    POTLOK:  cpu time    0.0292: real time    0.0292
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.6277: real time    0.6277
       DOS:  cpu time    0.0005: real time    0.0004
    CHARGE:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7053: real time    0.7053

 eigenvalue-minimisations  :  1698
 total energy-change (2. order) : 0.4667604E-04  (-0.1982357E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.4822606 magnetization 

 Broyden mixing:
  rms(total) = 0.33218E-02    rms(broyden)= 0.33217E-02
  rms(prec ) = 0.49535E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5805
  2.6047  2.1983  1.6927  0.9096  1.0389  1.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1471.30993676
  -Hartree energ DENC   =       -59.32040375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.14094881
  PAW double counting   =      2321.26674185    -2326.35300000
  entropy T*S    EENTRO =        -0.01142577
  eigenvalues    EBANDS =        77.67752932
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.37423249 eV

  energy without entropy =      -46.36280672  energy(sigma->0) =      -46.36851961


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




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


    POTLOK:  cpu time    0.0215: real time    0.0215
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4886: real time    0.4886
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5554: real time    0.5554

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) : 0.2280534E-05  (-0.2007019E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.4822942 magnetization 

 Broyden mixing:
  rms(total) = 0.13215E-02    rms(broyden)= 0.13215E-02
  rms(prec ) = 0.15883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6042
  2.5503  2.2730  1.7548  1.6793  0.9197  0.9887  1.0639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1471.30993676
  -Hartree energ DENC   =       -59.29129809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.13780162
  PAW double counting   =      2320.99057843    -2326.07654134
  entropy T*S    EENTRO =        -0.01143058
  eigenvalues    EBANDS =        77.65128270
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.37423021 eV

  energy without entropy =      -46.36279963  energy(sigma->0) =      -46.36851492


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3093: real time    0.3093
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3327: real time    0.3327

 eigenvalue-minimisations  :   830
 total energy-change (2. order) : 0.3755445E-06  (-0.8371311E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.4822942 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1471.30993676
  -Hartree energ DENC   =       -59.29011980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.13756049
  PAW double counting   =      2322.94833592    -2328.03514453
  entropy T*S    EENTRO =        -0.01142897
  eigenvalues    EBANDS =        77.65118999
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.37422984 eV

  energy without entropy =      -46.36280086  energy(sigma->0) =      -46.36851535


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.1863       2 -45.1863       3 -45.1863       4 -45.1863       5 -45.1863
       6 -45.1863       7 -45.1863       8 -45.1863
 
 
 
 E-fermi :  11.4775     XC(G=0): -14.0170     alpha+bet :-18.8091

 Fermi energy:        11.4775184267

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2899      2.00000
      2      -5.2000      2.00000
      3      -2.8509      2.00000
      4      -2.4622      2.00000
      5      -0.8287      2.00000
      6      -0.6794      2.00000
      7       0.2660      2.00000
      8       2.6994      2.00000
      9       3.8629      2.00000
     10       4.1298      2.00000
     11       5.8601      2.00000
     12       7.0042      2.00000
     13       8.2874      2.00000
     14       8.4276      2.00000
     15       8.5382      2.00000
     16       9.4742      2.00000
     17      11.3526      1.92260
     18      12.6475      0.00000
     19      12.6767      0.00000
     20      13.9547      0.00000
     21      17.6644      0.00000
     22      19.0336      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0064      2.00000
      2      -6.7998      2.00000
      3      -5.8165      2.00000
      4      -2.0878      2.00000
      5      -1.6255      2.00000
      6       0.9399      2.00000
      7       2.9299      2.00000
      8       3.5331      2.00000
      9       4.1579      2.00000
     10       4.5875      2.00000
     11       5.0872      2.00000
     12       7.3553      2.00000
     13       7.3611      2.00000
     14       8.3948      2.00000
     15       9.7525      2.00000
     16      10.3570      2.00000
     17      10.7476      2.00000
     18      11.6696      0.00661
     19      12.6236      0.00000
     20      14.8292      0.00000
     21      16.4844      0.00000
     22      18.1690      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.6658      2.00000
      2      -7.4037      2.00000
      3      -5.6915      2.00000
      4      -2.8714      2.00000
      5      -1.0657      2.00000
      6       1.2529      2.00000
      7       2.3943      2.00000
      8       3.1162      2.00000
      9       5.5781      2.00000
     10       5.5980      2.00000
     11       5.8997      2.00000
     12       7.0903      2.00000
     13       7.5336      2.00000
     14       7.9757      2.00000
     15       8.1351      2.00000
     16       8.1707      2.00000
     17      11.0162      2.00000
     18      13.4384      0.00000
     19      14.2892      0.00000
     20      14.5312      0.00000
     21      17.2591      0.00000
     22      17.5767      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1789      2.00000
      2      -4.6365      2.00000
      3      -3.9661      2.00000
      4      -3.7973      2.00000
      5      -0.2278      2.00000
      6       0.5716      2.00000
      7       1.8472      2.00000
      8       2.5479      2.00000
      9       2.8979      2.00000
     10       3.8362      2.00000
     11       4.5986      2.00000
     12       6.2095      2.00000
     13       8.4556      2.00000
     14      10.2267      2.00000
     15      10.4216      2.00000
     16      10.6602      2.00000
     17      11.1115      2.00000
     18      11.3250      1.96895
     19      11.9896      0.00000
     20      13.9453      0.00000
     21      16.3307      0.00000
     22      18.5683      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9903      2.00000
      2      -7.9677      2.00000
      3      -2.9351      2.00000
      4      -1.3575      2.00000
      5      -1.1484      2.00000
      6      -0.4085      2.00000
      7      -0.1252      2.00000
      8       3.2583      2.00000
      9       3.4038      2.00000
     10       5.5076      2.00000
     11       5.8820      2.00000
     12       6.2286      2.00000
     13       6.4984      2.00000
     14       6.9984      2.00000
     15       9.9990      2.00000
     16      11.9128      0.00000
     17      12.9118      0.00000
     18      13.3070      0.00000
     19      13.6886      0.00000
     20      15.3718      0.00000
     21      16.9057      0.00000
     22      17.7576      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.4332      2.00000
      2      -7.8117      2.00000
      3      -6.5304      2.00000
      4      -2.1025      2.00000
      5      -1.7845      2.00000
      6       0.7479      2.00000
      7       1.2617      2.00000
      8       2.1533      2.00000
      9       2.6178      2.00000
     10       4.5595      2.00000
     11       6.5539      2.00000
     12       8.6974      2.00000
     13       9.3649      2.00000
     14       9.6563      2.00000
     15      10.4062      2.00000
     16      10.6571      2.00000
     17      12.1026      0.00000
     18      12.7839      0.00000
     19      13.7259      0.00000
     20      15.8830      0.00000
     21      16.1252      0.00000
     22      17.1138      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0407      2.00000
      2      -6.4915      2.00000
      3      -5.7866      2.00000
      4      -4.6459      2.00000
      5      -1.7614      2.00000
      6      -0.5099      2.00000
      7       1.4238      2.00000
      8       3.8498      2.00000
      9       5.1241      2.00000
     10       5.4501      2.00000
     11       5.4792      2.00000
     12       7.2205      2.00000
     13       7.7586      2.00000
     14       9.3071      2.00000
     15      10.5206      2.00000
     16      11.1805      1.99997
     17      12.0250      0.00000
     18      13.9920      0.00000
     19      14.9740      0.00000
     20      16.3427      0.00000
     21      16.6549      0.00000
     22      17.3888      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.2067      2.00000
      2      -6.8694      2.00000
      3      -4.2474      2.00000
      4      -3.2612      2.00000
      5      -0.1439      2.00000
      6       0.7029      2.00000
      7       1.4814      2.00000
      8       2.3030      2.00000
      9       2.4773      2.00000
     10       4.2942      2.00000
     11       4.6371      2.00000
     12       8.0580      2.00000
     13       8.4535      2.00000
     14       8.5914      2.00000
     15       9.5465      2.00000
     16      10.2481      2.00000
     17      11.8490      0.00000
     18      14.9827      0.00000
     19      15.0923      0.00000
     20      15.1234      0.00000
     21      16.1109      0.00000
     22      17.1297      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.2213      2.00000
      2      -7.5767      2.00000
      3      -2.8806      2.00000
      4      -1.7063      2.00000
      5      -1.1094      2.00000
      6       0.4879      2.00000
      7       0.5509      2.00000
      8       1.3893      2.00000
      9       3.8431      2.00000
     10       3.9725      2.00000
     11       4.7693      2.00000
     12       5.4033      2.00000
     13       8.2627      2.00000
     14       9.1063      2.00000
     15       9.4550      2.00000
     16      12.9339      0.00000
     17      13.2821      0.00000
     18      13.2962      0.00000
     19      13.9848      0.00000
     20      14.5047      0.00000
     21      16.5457      0.00000
     22      18.0147      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6291      2.00000
      2      -6.0574      2.00000
      3      -5.2042      2.00000
      4      -4.0411      2.00000
      5      -1.3592      2.00000
      6       0.1876      2.00000
      7       0.2236      2.00000
      8       2.2705      2.00000
      9       2.7772      2.00000
     10       4.1302      2.00000
     11       6.2780      2.00000
     12       8.1956      2.00000
     13       9.8531      2.00000
     14      10.3788      2.00000
     15      11.2586      1.99804
     16      11.9269      0.00000
     17      12.0880      0.00000
     18      14.2718      0.00000
     19      14.6863      0.00000
     20      14.8866      0.00000
     21      15.5474      0.00000
     22      17.1502      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -7.7044      2.00000
      2      -7.3178      2.00000
      3      -7.2687      2.00000
      4      -4.8658      2.00000
      5      -0.5291      2.00000
      6       0.2695      2.00000
      7       1.8422      2.00000
      8       3.5469      2.00000
      9       4.2280      2.00000
     10       5.8731      2.00000
     11       6.0209      2.00000
     12       6.8162      2.00000
     13       8.7678      2.00000
     14       9.0948      2.00000
     15       9.7349      2.00000
     16      11.5365      0.40440
     17      11.5951      0.09635
     18      13.1798      0.00000
     19      13.8673      0.00000
     20      14.4766      0.00000
     21      16.3461      0.00000
     22      17.5276      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4403      2.00000
      2      -8.0674      2.00000
      3      -4.5891      2.00000
      4      -4.2420      2.00000
      5       1.6873      2.00000
      6       1.8892      2.00000
      7       2.1973      2.00000
      8       2.9609      2.00000
      9       3.4859      2.00000
     10       3.6426      2.00000
     11       5.5532      2.00000
     12       6.6403      2.00000
     13       6.8837      2.00000
     14       7.8293      2.00000
     15       9.0245      2.00000
     16      10.5029      2.00000
     17      11.2226      1.99969
     18      12.9208      0.00000
     19      13.2546      0.00000
     20      13.8869      0.00000
     21      17.2511      0.00000
     22      19.0691      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3661      2.00000
      2      -4.7870      2.00000
      3      -3.0949      2.00000
      4      -1.9957      2.00000
      5      -0.9716      2.00000
      6      -0.8027      2.00000
      7       0.4607      2.00000
      8       2.6064      2.00000
      9       3.3587      2.00000
     10       4.0769      2.00000
     11       4.3568      2.00000
     12       6.4280      2.00000
     13       7.3680      2.00000
     14       9.3667      2.00000
     15      10.0908      2.00000
     16      10.8393      2.00000
     17      11.3631      1.89442
     18      12.6787      0.00000
     19      13.3100      0.00000
     20      14.5954      0.00000
     21      16.4491      0.00000
     22      18.8723      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.4129      2.00000
      2      -5.9270      2.00000
      3      -5.0221      2.00000
      4      -3.3023      2.00000
      5      -0.0067      2.00000
      6       0.0945      2.00000
      7       1.5840      2.00000
      8       1.7581      2.00000
      9       3.3200      2.00000
     10       4.0387      2.00000
     11       5.6461      2.00000
     12       8.5776      2.00000
     13       9.2253      2.00000
     14       9.2638      2.00000
     15       9.7882      2.00000
     16      10.7323      2.00000
     17      11.5056      0.69150
     18      11.6556      0.01180
     19      12.2685      0.00000
     20      15.4230      0.00000
     21      17.0010      0.00000
     22      17.8907      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.0790      2.00000
      2      -8.1016      2.00000
      3      -5.4188      2.00000
      4      -4.6741      2.00000
      5       0.9199      2.00000
      6       2.1471      2.00000
      7       3.2573      2.00000
      8       3.6408      2.00000
      9       4.4050      2.00000
     10       5.8277      2.00000
     11       5.8514      2.00000
     12       6.4259      2.00000
     13       6.5915      2.00000
     14       7.2230      2.00000
     15       8.5823      2.00000
     16       9.5167      2.00000
     17      10.4777      2.00000
     18      11.9728      0.00000
     19      13.5804      0.00000
     20      13.6373      0.00000
     21      16.9001      0.00000
     22      17.5567      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9187      2.00000
      2      -5.0892      2.00000
      3      -4.8629      2.00000
      4      -4.5855      2.00000
      5       0.4845      2.00000
      6       1.6842      2.00000
      7       3.1145      2.00000
      8       4.0454      2.00000
      9       4.5834      2.00000
     10       5.0592      2.00000
     11       5.3218      2.00000
     12       5.6711      2.00000
     13       5.6915      2.00000
     14       7.5825      2.00000
     15       9.2130      2.00000
     16       9.3353      2.00000
     17       9.3778      2.00000
     18      10.8381      2.00000
     19      12.9636      0.00000
     20      13.6841      0.00000
     21      16.6776      0.00000
     22      19.2912      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3726      2.00000
      2      -6.3813      2.00000
      3      -5.2734      2.00000
      4      -2.6060      2.00000
      5      -0.6195      2.00000
      6       0.4067      2.00000
      7       2.5245      2.00000
      8       2.5668      2.00000
      9       2.6104      2.00000
     10       4.8248      2.00000
     11       5.5934      2.00000
     12       7.1488      2.00000
     13       7.8275      2.00000
     14       9.7287      2.00000
     15      10.3145      2.00000
     16      11.2680      1.99695
     17      11.5483      0.31682
     18      11.6962      0.00198
     19      12.4906      0.00000
     20      13.8395      0.00000
     21      16.6960      0.00000
     22      18.0170      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.6617      2.00000
      2      -7.2227      2.00000
      3      -4.2821      2.00000
      4      -3.4931      2.00000
      5      -1.5854      2.00000
      6      -0.4137      2.00000
      7       1.2371      2.00000
      8       2.6084      2.00000
      9       4.2671      2.00000
     10       5.0240      2.00000
     11       6.0792      2.00000
     12       7.1372      2.00000
     13       7.7642      2.00000
     14       9.1199      2.00000
     15      10.0477      2.00000
     16      12.7002      0.00000
     17      13.2068      0.00000
     18      13.3859      0.00000
     19      13.8286      0.00000
     20      15.4919      0.00000
     21      15.8148      0.00000
     22      16.2771      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.2059      2.00000
      2      -7.6637      2.00000
      3      -7.6412      2.00000
      4      -1.0599      2.00000
      5      -0.9137      2.00000
      6       0.3992      2.00000
      7       0.9170      2.00000
      8       2.3089      2.00000
      9       3.3394      2.00000
     10       4.9523      2.00000
     11       6.3550      2.00000
     12       7.3250      2.00000
     13       8.1405      2.00000
     14       9.3088      2.00000
     15      10.7132      2.00000
     16      11.0609      2.00000
     17      11.2001      1.99991
     18      13.9498      0.00000
     19      14.9896      0.00000
     20      15.3493      0.00000
     21      16.3370      0.00000
     22      17.5814      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.7013      2.00000
      2      -7.9577      2.00000
      3      -4.8127      2.00000
      4      -2.8836      2.00000
      5      -0.2080      2.00000
      6       0.7575      2.00000
      7       1.1190      2.00000
      8       3.3095      2.00000
      9       5.2150      2.00000
     10       5.9124      2.00000
     11       6.0283      2.00000
     12       6.0565      2.00000
     13       7.6642      2.00000
     14       8.1222      2.00000
     15       8.6834      2.00000
     16      10.8061      2.00000
     17      10.9190      2.00000
     18      13.1411      0.00000
     19      13.2268      0.00000
     20      13.6131      0.00000
     21      17.4986      0.00000
     22      17.9338      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2768      2.00000
      2      -6.9007      2.00000
      3      -4.7660      2.00000
      4      -4.7550      2.00000
      5      -2.0126      2.00000
      6       0.1470      2.00000
      7       1.7023      2.00000
      8       2.2087      2.00000
      9       4.1552      2.00000
     10       4.8584      2.00000
     11       7.4455      2.00000
     12       8.1240      2.00000
     13       8.7591      2.00000
     14       9.5229      2.00000
     15      11.2674      1.99703
     16      11.3865      1.80182
     17      12.5398      0.00000
     18      13.1398      0.00000
     19      13.5395      0.00000
     20      14.8713      0.00000
     21      15.8380      0.00000
     22      17.0487      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3254      2.00000
      2      -7.6880      2.00000
      3      -4.2462      2.00000
      4      -3.6870      2.00000
      5      -2.5872      2.00000
      6      -1.5992      2.00000
      7      -1.0419      2.00000
      8       1.1466      2.00000
      9       5.7536      2.00000
     10       6.1057      2.00000
     11       8.6009      2.00000
     12       9.1429      2.00000
     13       9.1659      2.00000
     14       9.6884      2.00000
     15      11.5025      0.72368
     16      12.4399      0.00000
     17      13.6025      0.00000
     18      13.9521      0.00000
     19      14.1551      0.00000
     20      15.2614      0.00000
     21      15.7121      0.00000
     22      16.1319      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6682      2.00000
      2      -7.2044      2.00000
      3      -6.5415      2.00000
      4      -3.4878      2.00000
      5      -2.5662      2.00000
      6      -2.2811      2.00000
      7       0.4928      2.00000
      8       2.4854      2.00000
      9       4.4449      2.00000
     10       6.3570      2.00000
     11       8.2272      2.00000
     12       9.4889      2.00000
     13      10.1459      2.00000
     14      10.5854      2.00000
     15      10.6185      2.00000
     16      10.9861      2.00000
     17      12.3145      0.00000
     18      14.1896      0.00000
     19      14.7060      0.00000
     20      15.5103      0.00000
     21      16.0010      0.00000
     22      16.3670      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9243      2.00000
      2      -6.7738      2.00000
      3      -5.6012      2.00000
      4      -5.1044      2.00000
      5      -1.4797      2.00000
      6      -0.6280      2.00000
      7       1.0276      2.00000
      8       4.4066      2.00000
      9       5.5204      2.00000
     10       6.1179      2.00000
     11       6.6353      2.00000
     12       7.5870      2.00000
     13       7.8274      2.00000
     14       9.2616      2.00000
     15      10.0539      2.00000
     16      10.0853      2.00000
     17      12.0775      0.00000
     18      14.2244      0.00000
     19      14.5977      0.00000
     20      15.1041      0.00000
     21      16.6973      0.00000
     22      17.7330      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0111      2.00000
      2      -7.1292      2.00000
      3      -6.3944      2.00000
      4      -2.7585      2.00000
      5      -0.7305      2.00000
      6      -0.5952      2.00000
      7       0.8954      2.00000
      8       1.5006      2.00000
      9       3.8354      2.00000
     10       6.6230      2.00000
     11       6.9692      2.00000
     12       7.6328      2.00000
     13       8.8601      2.00000
     14       9.5026      2.00000
     15      11.2517      1.99860
     16      11.8689      0.00000
     17      12.0839      0.00000
     18      12.6205      0.00000
     19      13.4636      0.00000
     20      14.4736      0.00000
     21      15.7241      0.00000
     22      17.9977      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0435      2.00000
      2      -6.5993      2.00000
      3      -4.2347      2.00000
      4      -2.8772      2.00000
      5      -2.7529      2.00000
      6      -2.4996      2.00000
      7      -1.2668      2.00000
      8       0.9460      2.00000
      9       5.6383      2.00000
     10       6.3202      2.00000
     11       7.2241      2.00000
     12       7.7602      2.00000
     13      10.5482      2.00000
     14      11.7467      0.00014
     15      12.2405      0.00000
     16      12.6846      0.00000
     17      13.8514      0.00000
     18      14.0129      0.00000
     19      14.4279      0.00000
     20      14.7621      0.00000
     21      15.1847      0.00000
     22      15.1903      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.8452      2.00000
      2      -7.0647      2.00000
      3      -5.6197      2.00000
      4      -4.9927      2.00000
      5      -2.7979      2.00000
      6      -1.5383      2.00000
      7      -0.4757      2.00000
      8       4.3294      2.00000
      9       6.3472      2.00000
     10       6.3673      2.00000
     11       7.2460      2.00000
     12       7.6588      2.00000
     13       8.9505      2.00000
     14       9.8027      2.00000
     15      11.9092      0.00000
     16      12.0517      0.00000
     17      13.1234      0.00000
     18      14.0945      0.00000
     19      14.3949      0.00000
     20      14.6992      0.00000
     21      14.8828      0.00000
     22      15.5205      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6549      2.00000
      2      -7.3262      2.00000
      3      -6.9931      2.00000
      4      -5.6535      2.00000
      5      -1.4136      2.00000
      6       2.0766      2.00000
      7       2.2164      2.00000
      8       3.0571      2.00000
      9       4.6081      2.00000
     10       5.5204      2.00000
     11       7.1397      2.00000
     12       7.5326      2.00000
     13       8.4524      2.00000
     14       9.1060      2.00000
     15       9.7742      2.00000
     16      10.3893      2.00000
     17      12.1584      0.00000
     18      12.3831      0.00000
     19      13.1907      0.00000
     20      14.5280      0.00000
     21      16.1467      0.00000
     22      17.4214      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2723      2.00000
      2      -6.9627      2.00000
      3      -5.0737      2.00000
      4      -1.8548      2.00000
      5      -1.1191      2.00000
      6       1.8016      2.00000
      7       1.9529      2.00000
      8       2.1259      2.00000
      9       3.5895      2.00000
     10       3.6200      2.00000
     11       4.4454      2.00000
     12       7.3641      2.00000
     13       9.0231      2.00000
     14       9.3059      2.00000
     15      10.7460      2.00000
     16      11.0083      2.00000
     17      11.3273      1.96641
     18      11.4367      1.43647
     19      12.3182      0.00000
     20      14.9565      0.00000
     21      15.6624      0.00000
     22      17.5546      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8964      2.00000
      2      -6.7887      2.00000
      3      -4.3953      2.00000
      4      -3.2518      2.00000
      5      -0.7760      2.00000
      6      -0.4539      2.00000
      7       0.5603      2.00000
      8       1.6848      2.00000
      9       2.7031      2.00000
     10       5.8701      2.00000
     11       6.1032      2.00000
     12       7.6487      2.00000
     13       7.7353      2.00000
     14      10.1108      2.00000
     15      11.2410      1.99918
     16      11.9605      0.00000
     17      12.4498      0.00000
     18      13.8882      0.00000
     19      13.8941      0.00000
     20      14.9616      0.00000
     21      16.0879      0.00000
     22      17.6728      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.1891      2.00000
      2      -8.0873      2.00000
      3      -6.8845      2.00000
      4      -3.1305      2.00000
      5      -0.3413      2.00000
      6       0.4242      2.00000
      7       2.0886      2.00000
      8       3.2814      2.00000
      9       4.1945      2.00000
     10       4.7658      2.00000
     11       4.9913      2.00000
     12       7.2158      2.00000
     13       8.2191      2.00000
     14       9.4349      2.00000
     15      10.4822      2.00000
     16      11.4988      0.76351
     17      11.6861      0.00318
     18      12.4444      0.00000
     19      14.0704      0.00000
     20      15.2111      0.00000
     21      15.4394      0.00000
     22      17.6911      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2650      2.00000
      2      -8.1965      2.00000
      3      -5.3180      2.00000
      4      -4.2475      2.00000
      5       1.3877      2.00000
      6       1.6364      2.00000
      7       3.5246      2.00000
      8       3.6020      2.00000
      9       4.1892      2.00000
     10       4.6606      2.00000
     11       5.4275      2.00000
     12       6.6824      2.00000
     13       7.1625      2.00000
     14       8.1806      2.00000
     15       8.6253      2.00000
     16       8.8959      2.00000
     17      11.7946      0.00001
     18      11.8766      0.00000
     19      12.9464      0.00000
     20      13.5879      0.00000
     21      16.9096      0.00000
     22      17.2457      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
  9.415  12.502  -0.004   0.003   0.002   0.015  -0.011  -0.007
 12.502  16.600  -0.006   0.004   0.003   0.019  -0.014  -0.009
 -0.004  -0.006  -3.660  -0.002  -0.002   7.173   0.003   0.004
  0.003   0.004  -0.002  -3.658  -0.002   0.003   7.169   0.003
  0.002   0.003  -0.002  -0.002  -3.655   0.004   0.003   7.166
  0.015   0.019   7.173   0.003   0.004 -16.149  -0.007  -0.008
 -0.011  -0.014   0.003   7.169   0.003  -0.007 -16.147  -0.004
 -0.007  -0.009   0.004   0.003   7.166  -0.008  -0.004 -16.141
 total augmentation occupancy for first ion, spin component:           1
  5.976  -2.591  -0.567   0.374   0.190  -0.087   0.059   0.029
 -2.591   1.430   0.394  -0.284  -0.149   0.046  -0.032  -0.016
 -0.567   0.394   1.471  -0.078  -0.046   0.116  -0.010   0.004
  0.374  -0.284  -0.078   1.257   0.031  -0.010   0.090   0.007
  0.190  -0.149  -0.046   0.031   1.230   0.005   0.007   0.087
 -0.087   0.046   0.116  -0.010   0.005   0.012  -0.001   0.001
  0.059  -0.032  -0.010   0.090   0.007  -0.001   0.009   0.001
  0.029  -0.016   0.004   0.007   0.087   0.001   0.001   0.008


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


    CHARGE:  cpu time    0.0419: real time    0.0419
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1007: real time    0.1007
    STRESS:  cpu time    0.2305: real time    0.2305
    FORCOR:  cpu time    0.0214: real time    0.0214
    FORHAR:  cpu time    0.0053: real time    0.0053
    MIXING:  cpu time    0.0007: real time    0.0007
    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   123.33301   123.33301   123.33301
  Ewald    -542.43151  -397.27084  -531.60992    29.40309   -10.86253    38.00533
  Hartree    14.96233    31.93336    12.39318     6.85962     4.33464     5.62911
  E(xc)    -119.12013  -119.05863  -119.30675     0.22845    -0.15944     0.06539
  Local      32.78952   -97.98267    35.03367   -32.75379    10.56030   -34.78092
  n-local    -5.32807    -9.06627    -5.71287     3.01991     0.01347    -0.42983
  augment    -1.74151    -1.80429    -1.77233    -0.04716    -0.02760    -0.02414
  Kinetic   491.49264   503.74745   506.65616   -30.06924    20.92824    -4.59063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.04372    33.83113    19.01416   -23.35913    24.78706     3.87430
  in kB    -227.15596  1271.55811   714.65569  -877.96335   931.63283   145.61745
  external pressure =      586.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.118E+02 -.365E+02 0.283E+02   -.140E+02 0.412E+02 -.316E+02   0.281E+01 -.484E+01 0.513E+01   0.893E-05 -.906E-04 0.156E-03
   -.118E+02 0.365E+02 -.283E+02   0.140E+02 -.412E+02 0.316E+02   -.281E+01 0.484E+01 -.513E+01   -.893E-05 0.906E-04 -.156E-03
   0.118E+02 -.365E+02 0.283E+02   -.140E+02 0.412E+02 -.316E+02   0.281E+01 -.484E+01 0.513E+01   0.893E-05 -.906E-04 0.156E-03
   -.118E+02 0.365E+02 -.283E+02   0.140E+02 -.412E+02 0.316E+02   -.281E+01 0.484E+01 -.513E+01   -.893E-05 0.906E-04 -.156E-03
   0.118E+02 -.365E+02 0.283E+02   -.140E+02 0.412E+02 -.316E+02   0.281E+01 -.484E+01 0.513E+01   0.893E-05 -.906E-04 0.156E-03
   -.118E+02 0.365E+02 -.283E+02   0.140E+02 -.412E+02 0.316E+02   -.281E+01 0.484E+01 -.513E+01   -.893E-05 0.906E-04 -.156E-03
   0.118E+02 -.365E+02 0.283E+02   -.140E+02 0.412E+02 -.316E+02   0.281E+01 -.484E+01 0.513E+01   0.893E-05 -.906E-04 0.156E-03
   -.118E+02 0.365E+02 -.283E+02   0.140E+02 -.412E+02 0.316E+02   -.281E+01 0.484E+01 -.513E+01   -.893E-05 0.906E-04 -.156E-03
 -----------------------------------------------------------------------------------------------
   0.877E-12 0.110E-11 -.548E-12   -.711E-14 -.711E-14 -.711E-14   -.888E-15 0.000E+00 0.000E+00   -.133E-14 0.474E-14 -.109E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99506     -0.99495      1.42187         0.634465     -0.101754      1.903651
      2.84064     -0.85851      2.78811        -0.634465      0.101754     -1.903651
      2.50067     -0.42371     -0.94571         0.634465     -0.101754      1.903651
      3.34625     -0.28727      0.42053        -0.634465      0.101754     -1.903651
      1.23825     -2.54729      0.32324         0.634465     -0.101754      1.903651
      2.08383     -2.41084      1.68948        -0.634465      0.101754     -1.903651
      3.77862     -2.32500      1.02613         0.634465     -0.101754      1.903651
      4.62420     -2.18855      2.39237        -0.634465      0.101754     -1.903651
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -46.37422984 eV

  energy  without entropy=      -46.36280086  energy(sigma->0) =      -46.36851535
 
 d Force = 0.2948806E+02[-0.322E+01, 0.622E+02]  d Energy = 0.1941663E+02 0.101E+02
 d Force = 0.2221723E+03[ 0.126E+03, 0.318E+03]  d Ewald  = 0.2301270E+03-0.795E+01


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


    POTLOK:  cpu time    0.0220: real time    0.0220


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




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


    WAVPRE:  cpu time    0.0046: real time    0.0046
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0195: real time    0.0195
     LOOP+:  cpu time    5.9656: real time    5.9747


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


    POTLOK:  cpu time    0.0203: real time    0.0203
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4709: real time    0.4710
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0529: real time    0.0619
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.5474: real time    0.5564

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.3962511E+00  (-0.4920731E+01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5496754 magnetization 

 Broyden mixing:
  rms(total) = 0.24309E+00    rms(broyden)= 0.24302E+00
  rms(prec ) = 0.54363E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1447.76863378
  -Hartree energ DENC   =       -69.33698712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.71495216
  PAW double counting   =      2322.84287524    -2327.92974347
  entropy T*S    EENTRO =        -0.01296419
  eigenvalues    EBANDS =        63.18470604
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.77048131 eV

  energy without entropy =      -46.75751712  energy(sigma->0) =      -46.76399921


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




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


    POTLOK:  cpu time    0.0269: real time    0.0269
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.7413: real time    0.7413
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8317: real time    0.8317

 eigenvalue-minimisations  :  1884
 total energy-change (2. order) : 0.3099238E-01  (-0.9957887E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5555598 magnetization 

 Broyden mixing:
  rms(total) = 0.13863E+00    rms(broyden)= 0.13862E+00
  rms(prec ) = 0.29477E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0045
  2.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1447.76863378
  -Hartree energ DENC   =       -71.88508785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.90090571
  PAW double counting   =      2435.89696768    -2441.05107837
  entropy T*S    EENTRO =        -0.01185700
  eigenvalues    EBANDS =        65.64398087
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.73948893 eV

  energy without entropy =      -46.72763193  energy(sigma->0) =      -46.73356043


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




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


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6342: real time    0.6342
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7262: real time    0.7262

 eigenvalue-minimisations  :  1502
 total energy-change (2. order) : 0.4052667E-01  (-0.1232490E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5498228 magnetization 

 Broyden mixing:
  rms(total) = 0.25745E-01    rms(broyden)= 0.25744E-01
  rms(prec ) = 0.51183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5114
  1.0515  1.9712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1447.76863378
  -Hartree energ DENC   =       -74.76393669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.12374434
  PAW double counting   =      2579.65033624    -2584.91013007
  entropy T*S    EENTRO =        -0.01181411
  eigenvalues    EBANDS =        68.44615800
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.69896226 eV

  energy without entropy =      -46.68714815  energy(sigma->0) =      -46.69305521


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




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


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5763: real time    0.5764
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6517: real time    0.6517

 eigenvalue-minimisations  :  1636
 total energy-change (2. order) : 0.7124923E-04  (-0.1193951E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5500728 magnetization 

 Broyden mixing:
  rms(total) = 0.16899E-01    rms(broyden)= 0.16899E-01
  rms(prec ) = 0.23460E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7495
  2.5473  1.2497  1.4516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1447.76863378
  -Hartree energ DENC   =       -74.37391356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.09767526
  PAW double counting   =      2589.49415185    -2594.74315447
  entropy T*S    EENTRO =        -0.01170066
  eigenvalues    EBANDS =        68.07137052
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.69889101 eV

  energy without entropy =      -46.68719035  energy(sigma->0) =      -46.69304068


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




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


    POTLOK:  cpu time    0.0215: real time    0.0215
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5090: real time    0.5090
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5758: real time    0.5758

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) : 0.4083037E-04  (-0.4649202E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5500456 magnetization 

 Broyden mixing:
  rms(total) = 0.21174E-02    rms(broyden)= 0.21173E-02
  rms(prec ) = 0.42429E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5431
  2.4766  1.5775  1.2462  0.8723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1447.76863378
  -Hartree energ DENC   =       -74.46963874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10880634
  PAW double counting   =      2622.33032640    -2627.58353789
  entropy T*S    EENTRO =        -0.01173798
  eigenvalues    EBANDS =        68.16025165
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.69885018 eV

  energy without entropy =      -46.68711220  energy(sigma->0) =      -46.69298119


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




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


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4670: real time    0.4670
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5331: real time    0.5331

 eigenvalue-minimisations  :  1598
 total energy-change (2. order) : 0.6005870E-05  (-0.2293315E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5500640 magnetization 

 Broyden mixing:
  rms(total) = 0.11199E-02    rms(broyden)= 0.11199E-02
  rms(prec ) = 0.18677E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6498
  0.9946  1.0671  2.3965  1.6935  2.0975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1447.76863378
  -Hartree energ DENC   =       -74.44915951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10700478
  PAW double counting   =      2622.55634843    -2627.80836343
  entropy T*S    EENTRO =        -0.01172823
  eigenvalues    EBANDS =        68.14037374
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.69884418 eV

  energy without entropy =      -46.68711594  energy(sigma->0) =      -46.69298006


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




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


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4767: real time    0.4767
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5002: real time    0.5002

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) : 0.9135679E-06  (-0.3460559E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5500640 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1447.76863378
  -Hartree energ DENC   =       -74.43881588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10608675
  PAW double counting   =      2624.07174935    -2629.32292903
  entropy T*S    EENTRO =        -0.01172142
  eigenvalues    EBANDS =        68.13010693
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.69884326 eV

  energy without entropy =      -46.68712184  energy(sigma->0) =      -46.69298255


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.1823       2 -45.1823       3 -45.1823       4 -45.1823       5 -45.1823
       6 -45.1823       7 -45.1823       8 -45.1823
 
 
 
 E-fermi :  11.1552     XC(G=0): -13.9368     alpha+bet :-18.8091

 Fermi energy:        11.1552174205

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5488      2.00000
      2      -5.8631      2.00000
      3      -3.4464      2.00000
      4      -3.0599      2.00000
      5      -1.3647      2.00000
      6      -0.8153      2.00000
      7      -0.3843      2.00000
      8       2.5973      2.00000
      9       4.0759      2.00000
     10       4.1484      2.00000
     11       5.8283      2.00000
     12       7.3378      2.00000
     13       8.1497      2.00000
     14       8.5484      2.00000
     15       8.6269      2.00000
     16       9.3817      2.00000
     17      11.5056      0.00000
     18      11.7657      0.00000
     19      11.8740      0.00000
     20      13.1054      0.00000
     21      17.0385      0.00000
     22      18.3397      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.3007      2.00000
      2      -7.1813      2.00000
      3      -6.4655      2.00000
      4      -2.8782      2.00000
      5      -1.3936      2.00000
      6       0.3409      2.00000
      7       2.2704      2.00000
      8       3.8036      2.00000
      9       4.0456      2.00000
     10       4.3416      2.00000
     11       4.9602      2.00000
     12       7.2382      2.00000
     13       7.4033      2.00000
     14       8.0569      2.00000
     15       9.0044      2.00000
     16      10.2348      2.00000
     17      10.4879      2.00000
     18      10.9397      1.99770
     19      12.7160      0.00000
     20      14.3067      0.00000
     21      17.1001      0.00000
     22      18.1372      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9625      2.00000
      2      -7.7916      2.00000
      3      -6.3034      2.00000
      4      -3.6999      2.00000
      5      -0.8641      2.00000
      6       1.1162      2.00000
      7       2.2880      2.00000
      8       3.1598      2.00000
      9       4.9769      2.00000
     10       5.0974      2.00000
     11       5.4189      2.00000
     12       6.7731      2.00000
     13       6.8659      2.00000
     14       7.7679      2.00000
     15       7.8415      2.00000
     16       8.4681      2.00000
     17      10.7074      2.00000
     18      13.1954      0.00000
     19      14.1917      0.00000
     20      14.2712      0.00000
     21      16.7100      0.00000
     22      17.4958      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4392      2.00000
      2      -5.2099      2.00000
      3      -4.7085      2.00000
      4      -4.3974      2.00000
      5      -0.4213      2.00000
      6       0.2395      2.00000
      7       1.5464      2.00000
      8       2.4586      2.00000
      9       2.5107      2.00000
     10       3.5401      2.00000
     11       5.3921      2.00000
     12       6.1982      2.00000
     13       8.3678      2.00000
     14       9.7301      2.00000
     15       9.7728      2.00000
     16      10.4126      2.00000
     17      10.8976      1.99973
     18      11.5473      0.00000
     19      12.1380      0.00000
     20      13.5356      0.00000
     21      15.1283      0.00000
     22      17.7275      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.2808      2.00000
      2      -8.3793      2.00000
      3      -3.5580      2.00000
      4      -2.1737      2.00000
      5      -1.6043      2.00000
      6      -0.7785      2.00000
      7      -0.4154      2.00000
      8       3.0642      2.00000
      9       3.6356      2.00000
     10       5.3797      2.00000
     11       5.9547      2.00000
     12       6.0296      2.00000
     13       6.2406      2.00000
     14       6.8994      2.00000
     15      10.4031      2.00000
     16      11.8837      0.00000
     17      12.0825      0.00000
     18      12.3713      0.00000
     19      13.2860      0.00000
     20      15.3387      0.00000
     21      17.1289      0.00000
     22      17.4493      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7785      2.00000
      2      -8.2749      2.00000
      3      -6.9395      2.00000
      4      -2.8612      2.00000
      5      -1.6609      2.00000
      6       0.6238      2.00000
      7       0.7518      2.00000
      8       1.7748      2.00000
      9       2.2174      2.00000
     10       4.5117      2.00000
     11       6.6375      2.00000
     12       8.2252      2.00000
     13       8.5288      2.00000
     14       9.3351      2.00000
     15      10.0245      2.00000
     16      10.6508      2.00000
     17      11.6507      0.00000
     18      12.9381      0.00000
     19      13.0671      0.00000
     20      15.7251      0.00000
     21      16.8538      0.00000
     22      17.3264      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3632      2.00000
      2      -7.0642      2.00000
      3      -6.2848      2.00000
      4      -5.1878      2.00000
      5      -1.5491      2.00000
      6      -0.5125      2.00000
      7       1.2174      2.00000
      8       3.7817      2.00000
      9       4.5406      2.00000
     10       4.8232      2.00000
     11       4.8602      2.00000
     12       6.2132      2.00000
     13       7.4353      2.00000
     14       9.7472      2.00000
     15      10.4841      2.00000
     16      10.8768      1.99992
     17      11.6597      0.00000
     18      13.5928      0.00000
     19      14.6559      0.00000
     20      15.8229      0.00000
     21      17.1015      0.00000
     22      17.6508      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4931      2.00000
      2      -7.2963      2.00000
      3      -4.9418      2.00000
      4      -3.9244      2.00000
      5      -0.0649      2.00000
      6       0.5617      2.00000
      7       1.2279      2.00000
      8       1.9185      2.00000
      9       2.0064      2.00000
     10       4.1859      2.00000
     11       4.3370      2.00000
     12       7.8828      2.00000
     13       8.5850      2.00000
     14       8.8388      2.00000
     15       8.9565      2.00000
     16      10.0860      2.00000
     17      11.0312      1.92062
     18      14.6705      0.00000
     19      14.8953      0.00000
     20      15.0880      0.00000
     21      16.3119      0.00000
     22      16.5940      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5232      2.00000
      2      -7.9653      2.00000
      3      -3.4767      2.00000
      4      -2.2207      2.00000
      5      -1.9833      2.00000
      6      -0.1790      2.00000
      7       0.3356      2.00000
      8       1.3537      2.00000
      9       3.8997      2.00000
     10       4.1248      2.00000
     11       5.0064      2.00000
     12       5.1482      2.00000
     13       8.1036      2.00000
     14       9.2279      2.00000
     15       9.4587      2.00000
     16      12.1202      0.00000
     17      12.3757      0.00000
     18      13.3355      0.00000
     19      13.9882      0.00000
     20      14.1768      0.00000
     21      16.3039      0.00000
     22      17.9682      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9665      2.00000
      2      -6.5696      2.00000
      3      -5.7134      2.00000
      4      -4.5626      2.00000
      5      -1.3899      2.00000
      6      -0.2487      2.00000
      7       0.2214      2.00000
      8       2.3529      2.00000
      9       2.6021      2.00000
     10       3.1677      2.00000
     11       5.9295      2.00000
     12       8.2809      2.00000
     13       9.1620      2.00000
     14      10.3545      2.00000
     15      10.7839      2.00000
     16      11.3734      0.00203
     17      11.9234      0.00000
     18      14.0298      0.00000
     19      14.1586      0.00000
     20      14.9474      0.00000
     21      15.5747      0.00000
     22      17.9769      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.1313      2.00000
      2      -7.6854      2.00000
      3      -7.6742      2.00000
      4      -5.4558      2.00000
      5      -0.4821      2.00000
      6       0.3495      2.00000
      7       1.8352      2.00000
      8       3.3075      2.00000
      9       3.6539      2.00000
     10       5.1300      2.00000
     11       5.3927      2.00000
     12       5.9935      2.00000
     13       8.5718      2.00000
     14       8.6404      2.00000
     15       9.4746      2.00000
     16      11.1471      1.09195
     17      11.4992      0.00000
     18      13.4226      0.00000
     19      13.6960      0.00000
     20      14.1969      0.00000
     21      16.3938      0.00000
     22      18.3224      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.7498      2.00000
      2      -8.4333      2.00000
      3      -5.1844      2.00000
      4      -4.7510      2.00000
      5       1.1231      2.00000
      6       1.5893      2.00000
      7       2.0234      2.00000
      8       2.5389      2.00000
      9       3.2905      2.00000
     10       3.5529      2.00000
     11       5.2614      2.00000
     12       6.4083      2.00000
     13       7.1008      2.00000
     14       7.6957      2.00000
     15       8.3515      2.00000
     16      10.8740      1.99993
     17      11.1300      1.27839
     18      12.0071      0.00000
     19      13.2296      0.00000
     20      13.7611      0.00000
     21      17.2289      0.00000
     22      18.8480      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6283      2.00000
      2      -5.4523      2.00000
      3      -3.6108      2.00000
      4      -2.6923      2.00000
      5      -1.6995      2.00000
      6      -0.9758      2.00000
      7      -0.1730      2.00000
      8       2.7106      2.00000
      9       3.6670      2.00000
     10       4.0803      2.00000
     11       4.2796      2.00000
     12       6.7377      2.00000
     13       7.4078      2.00000
     14       9.2037      2.00000
     15      10.2543      2.00000
     16      11.1538      1.01654
     17      11.4794      0.00000
     18      11.8756      0.00000
     19      12.3580      0.00000
     20      13.8048      0.00000
     21      15.4783      0.00000
     22      17.9249      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7063      2.00000
      2      -6.3352      2.00000
      3      -5.6651      2.00000
      4      -4.0121      2.00000
      5      -0.4104      2.00000
      6      -0.0912      2.00000
      7       1.8639      2.00000
      8       1.8695      2.00000
      9       3.2401      2.00000
     10       3.3445      2.00000
     11       5.2446      2.00000
     12       8.4921      2.00000
     13       8.8366      2.00000
     14       9.2255      2.00000
     15       9.3488      2.00000
     16      10.4527      2.00000
     17      10.4965      2.00000
     18      11.9135      0.00000
     19      12.2513      0.00000
     20      14.9735      0.00000
     21      16.7794      0.00000
     22      18.2392      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.3872      2.00000
      2      -8.4750      2.00000
      3      -5.9490      2.00000
      4      -5.2856      2.00000
      5       0.9794      2.00000
      6       2.0735      2.00000
      7       3.1348      2.00000
      8       3.6583      2.00000
      9       3.7963      2.00000
     10       5.5072      2.00000
     11       5.5350      2.00000
     12       6.0292      2.00000
     13       6.1261      2.00000
     14       6.5707      2.00000
     15       7.7770      2.00000
     16       9.8993      2.00000
     17      10.2832      2.00000
     18      11.7949      0.00000
     19      13.1999      0.00000
     20      13.5946      0.00000
     21      16.5957      0.00000
     22      18.1304      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1853      2.00000
      2      -5.6714      2.00000
      3      -5.3453      2.00000
      4      -5.1263      2.00000
      5       0.2467      2.00000
      6       0.9432      2.00000
      7       2.3791      2.00000
      8       3.7678      2.00000
      9       4.7090      2.00000
     10       5.0794      2.00000
     11       5.2121      2.00000
     12       5.5719      2.00000
     13       6.3188      2.00000
     14       7.5755      2.00000
     15       8.7841      2.00000
     16       9.1817      2.00000
     17       9.2157      2.00000
     18      10.9825      1.98544
     19      12.2858      0.00000
     20      13.1122      0.00000
     21      15.8085      0.00000
     22      19.4569      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6544      2.00000
      2      -6.7777      2.00000
      3      -5.9478      2.00000
      4      -3.3205      2.00000
      5      -0.4749      2.00000
      6      -0.0386      2.00000
      7       1.9496      2.00000
      8       2.4231      2.00000
      9       2.5016      2.00000
     10       4.6787      2.00000
     11       5.3348      2.00000
     12       7.1436      2.00000
     13       7.6487      2.00000
     14       9.5399      2.00000
     15      10.4932      2.00000
     16      10.8688      1.99995
     17      11.0311      1.92068
     18      11.2928      0.05170
     19      12.5373      0.00000
     20      13.1540      0.00000
     21      17.1145      0.00000
     22      17.6557      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9759      2.00000
      2      -7.7426      2.00000
      3      -4.7258      2.00000
      4      -3.9569      2.00000
      5      -1.4206      2.00000
      6      -0.9725      2.00000
      7       0.3327      2.00000
      8       2.5138      2.00000
      9       4.0814      2.00000
     10       4.9963      2.00000
     11       6.1722      2.00000
     12       6.7847      2.00000
     13       7.4034      2.00000
     14       8.7186      2.00000
     15      10.2403      2.00000
     16      11.9928      0.00000
     17      12.2578      0.00000
     18      13.4510      0.00000
     19      13.5252      0.00000
     20      14.9503      0.00000
     21      16.7219      0.00000
     22      16.8328      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6299      2.00000
      2      -8.0737      2.00000
      3      -7.9735      2.00000
      4      -1.8592      2.00000
      5      -0.9661      2.00000
      6       0.3367      2.00000
      7       0.4047      2.00000
      8       1.6789      2.00000
      9       3.2381      2.00000
     10       4.9297      2.00000
     11       6.0552      2.00000
     12       7.1272      2.00000
     13       8.8653      2.00000
     14       8.9664      2.00000
     15      10.0345      2.00000
     16      10.3233      2.00000
     17      10.3393      2.00000
     18      14.1410      0.00000
     19      14.6371      0.00000
     20      15.0475      0.00000
     21      16.6846      0.00000
     22      17.8161      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9899      2.00000
      2      -8.3443      2.00000
      3      -5.4273      2.00000
      4      -3.7299      2.00000
      5      -0.1777      2.00000
      6       0.7133      2.00000
      7       1.0059      2.00000
      8       3.2902      2.00000
      9       4.6373      2.00000
     10       5.3206      2.00000
     11       5.4825      2.00000
     12       6.0199      2.00000
     13       6.8789      2.00000
     14       8.4242      2.00000
     15       8.5013      2.00000
     16      10.7812      2.00000
     17      10.9179      1.99921
     18      12.5792      0.00000
     19      13.1938      0.00000
     20      13.4684      0.00000
     21      17.0881      0.00000
     22      17.4973      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5855      2.00000
      2      -7.4448      2.00000
      3      -5.2884      2.00000
      4      -5.2147      2.00000
      5      -1.8621      2.00000
      6      -0.3710      2.00000
      7       1.4064      2.00000
      8       2.0338      2.00000
      9       4.0031      2.00000
     10       4.2877      2.00000
     11       7.0122      2.00000
     12       7.8551      2.00000
     13       8.6642      2.00000
     14       9.1259      2.00000
     15      10.6842      2.00000
     16      10.9789      1.98734
     17      12.2386      0.00000
     18      12.5604      0.00000
     19      13.7217      0.00000
     20      15.1469      0.00000
     21      15.5610      0.00000
     22      17.7703      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6924      2.00000
      2      -8.2618      2.00000
      3      -4.7313      2.00000
      4      -3.4241      2.00000
      5      -2.9514      2.00000
      6      -2.2174      2.00000
      7      -1.1095      2.00000
      8       0.3031      2.00000
      9       5.5874      2.00000
     10       5.9667      2.00000
     11       8.1615      2.00000
     12       8.7919      2.00000
     13       8.9913      2.00000
     14       9.3078      2.00000
     15      11.6746      0.00000
     16      11.6941      0.00000
     17      12.5701      0.00000
     18      13.4182      0.00000
     19      13.9599      0.00000
     20      15.9371      0.00000
     21      16.1303      0.00000
     22      16.6703      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2292      2.00000
      2      -7.5529      2.00000
      3      -7.0623      2.00000
      4      -3.2374      2.00000
      5      -2.9523      2.00000
      6      -2.4971      2.00000
      7       0.0032      2.00000
      8       1.7872      2.00000
      9       4.0976      2.00000
     10       6.1429      2.00000
     11       7.8815      2.00000
     12       9.0128      2.00000
     13       9.9956      2.00000
     14      10.1168      2.00000
     15      10.1790      2.00000
     16      10.8016      2.00000
     17      12.1576      0.00000
     18      13.8443      0.00000
     19      14.1462      0.00000
     20      16.1568      0.00000
     21      16.2042      0.00000
     22      16.7838      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2314      2.00000
      2      -7.2954      2.00000
      3      -6.1095      2.00000
      4      -5.6575      2.00000
      5      -1.3534      2.00000
      6      -0.6606      2.00000
      7       0.9289      2.00000
      8       3.7961      2.00000
      9       4.8683      2.00000
     10       5.5982      2.00000
     11       6.4836      2.00000
     12       6.7907      2.00000
     13       7.2367      2.00000
     14       8.9973      2.00000
     15       9.7411      2.00000
     16      10.5565      2.00000
     17      11.8408      0.00000
     18      14.1414      0.00000
     19      14.2722      0.00000
     20      14.7395      0.00000
     21      16.9111      0.00000
     22      18.0180      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3788      2.00000
      2      -7.5438      2.00000
      3      -6.7644      2.00000
      4      -3.5293      2.00000
      5      -0.7136      2.00000
      6      -0.7112      2.00000
      7       0.2964      2.00000
      8       1.3541      2.00000
      9       3.4302      2.00000
     10       6.3904      2.00000
     11       6.7652      2.00000
     12       7.3356      2.00000
     13       8.6893      2.00000
     14       8.8390      2.00000
     15      10.7723      2.00000
     16      11.7551      0.00000
     17      12.0306      0.00000
     18      12.1803      0.00000
     19      13.5593      0.00000
     20      14.1986      0.00000
     21      16.7458      0.00000
     22      17.7869      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4550      2.00000
      2      -7.1299      2.00000
      3      -4.7067      2.00000
      4      -3.1406      2.00000
      5      -2.8095      2.00000
      6      -2.3824      2.00000
      7      -1.9276      2.00000
      8       0.1730      2.00000
      9       5.4303      2.00000
     10       6.1285      2.00000
     11       6.9984      2.00000
     12       7.5127      2.00000
     13      10.0653      2.00000
     14      11.2586      0.14381
     15      12.1977      0.00000
     16      12.7250      0.00000
     17      12.8441      0.00000
     18      13.5094      0.00000
     19      13.7985      0.00000
     20      14.9658      0.00000
     21      15.8282      0.00000
     22      16.0064      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3588      2.00000
      2      -7.5100      2.00000
      3      -6.0395      2.00000
      4      -5.4329      2.00000
      5      -2.5968      2.00000
      6      -1.5505      2.00000
      7      -0.9094      2.00000
      8       3.3118      2.00000
      9       5.8502      2.00000
     10       6.0869      2.00000
     11       7.3104      2.00000
     12       7.3132      2.00000
     13       8.5484      2.00000
     14       9.4455      2.00000
     15      11.1100      1.47755
     16      11.1434      1.13238
     17      12.8061      0.00000
     18      13.8796      0.00000
     19      14.6498      0.00000
     20      14.8131      0.00000
     21      15.2064      0.00000
     22      15.9337      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0301      2.00000
      2      -7.6982      2.00000
      3      -7.3738      2.00000
      4      -6.3052      2.00000
      5      -1.1755      2.00000
      6       1.8682      2.00000
      7       2.0285      2.00000
      8       2.6021      2.00000
      9       4.2972      2.00000
     10       4.9403      2.00000
     11       6.4685      2.00000
     12       7.1988      2.00000
     13       7.6392      2.00000
     14       8.5948      2.00000
     15       9.3731      2.00000
     16      10.2387      2.00000
     17      11.8784      0.00000
     18      12.7364      0.00000
     19      13.2252      0.00000
     20      14.6317      0.00000
     21      16.1511      0.00000
     22      18.0651      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5700      2.00000
      2      -7.3186      2.00000
      3      -5.7184      2.00000
      4      -2.7164      2.00000
      5      -1.1258      2.00000
      6       1.2360      2.00000
      7       1.4037      2.00000
      8       1.9161      2.00000
      9       3.4881      2.00000
     10       3.6013      2.00000
     11       4.6607      2.00000
     12       7.2502      2.00000
     13       8.6601      2.00000
     14       9.3466      2.00000
     15      10.7645      2.00000
     16      10.8366      1.99999
     17      11.2612      0.13379
     18      11.2992      0.04178
     19      11.4542      0.00002
     20      14.3189      0.00000
     21      16.5701      0.00000
     22      16.9543      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2239      2.00000
      2      -7.2775      2.00000
      3      -4.8173      2.00000
      4      -3.7375      2.00000
      5      -1.3818      2.00000
      6      -0.5003      2.00000
      7       0.5978      2.00000
      8       0.7736      2.00000
      9       2.7086      2.00000
     10       5.6796      2.00000
     11       6.0710      2.00000
     12       7.5276      2.00000
     13       7.5683      2.00000
     14       9.5447      2.00000
     15      11.3723      0.00214
     16      11.4215      0.00017
     17      12.7034      0.00000
     18      12.7715      0.00000
     19      13.4455      0.00000
     20      15.6344      0.00000
     21      15.7197      0.00000
     22      18.1433      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6006      2.00000
      2      -8.4687      2.00000
      3      -7.2411      2.00000
      4      -3.7432      2.00000
      5      -0.7578      2.00000
      6       0.5032      2.00000
      7       2.0120      2.00000
      8       3.2059      2.00000
      9       3.2791      2.00000
     10       4.5143      2.00000
     11       4.8309      2.00000
     12       6.8346      2.00000
     13       7.7815      2.00000
     14       9.4517      2.00000
     15      10.5168      2.00000
     16      10.5997      2.00000
     17      11.0610      1.81724
     18      12.2775      0.00000
     19      13.8145      0.00000
     20      15.0024      0.00000
     21      15.8091      0.00000
     22      18.2453      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.5720      2.00000
      2      -8.5425      2.00000
      3      -5.9001      2.00000
      4      -4.8423      2.00000
      5       1.1333      2.00000
      6       1.7331      2.00000
      7       3.2568      2.00000
      8       3.3693      2.00000
      9       3.8846      2.00000
     10       4.1114      2.00000
     11       5.3217      2.00000
     12       6.4123      2.00000
     13       6.6069      2.00000
     14       7.6004      2.00000
     15       8.1731      2.00000
     16       9.0952      2.00000
     17      11.8285      0.00000
     18      11.8670      0.00000
     19      12.8240      0.00000
     20      13.3928      0.00000
     21      15.9500      0.00000
     22      18.0950      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
  9.420  12.509  -0.005   0.004   0.002   0.017  -0.012  -0.005
 12.509  16.610  -0.006   0.005   0.002   0.023  -0.016  -0.007
 -0.005  -0.006  -3.657  -0.001  -0.001   7.161   0.002   0.002
  0.004   0.005  -0.001  -3.654  -0.001   0.002   7.157   0.001
  0.002   0.002  -0.001  -0.001  -3.653   0.002   0.001   7.158
  0.017   0.023   7.161   0.002   0.002 -16.115  -0.004  -0.005
 -0.012  -0.016   0.002   7.157   0.001  -0.004 -16.115  -0.001
 -0.005  -0.007   0.002   0.001   7.158  -0.005  -0.001 -16.118
 total augmentation occupancy for first ion, spin component:           1
  6.633  -2.944  -0.750   0.473   0.218  -0.115   0.075   0.034
 -2.944   1.584   0.489  -0.341  -0.160   0.061  -0.041  -0.019
 -0.750   0.489   1.667  -0.055  -0.015   0.133  -0.008   0.006
  0.473  -0.341  -0.055   1.316   0.077  -0.008   0.097   0.010
  0.218  -0.160  -0.015   0.077   1.210   0.006   0.010   0.090
 -0.115   0.061   0.133  -0.008   0.006   0.014  -0.001   0.001
  0.075  -0.041  -0.008   0.097   0.010  -0.001   0.010   0.001
  0.034  -0.019   0.006   0.010   0.090   0.001   0.001   0.009


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


    CHARGE:  cpu time    0.0486: real time    0.0486
    FORLOC:  cpu time    0.0021: real time    0.0021
    FORNL :  cpu time    0.1227: real time    0.1227
    STRESS:  cpu time    0.3006: real time    0.3006
    FORCOR:  cpu time    0.0275: real time    0.0276
    FORHAR:  cpu time    0.0068: real time    0.0068
    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   123.33301   123.33301   123.33301
  Ewald    -560.00235  -351.71470  -536.05378    42.62827    11.46247    54.02326
  Hartree    16.79879    42.10459    15.53533    10.51386    11.52514     8.98597
  E(xc)    -120.29109  -120.19083  -120.46890     0.24725    -0.10796     0.07822
  Local      50.39592  -148.30296    35.22815   -49.93286   -18.97232   -54.86133
  n-local    -7.23797   -16.24956   -10.20105     2.11395    -0.52260    -1.47300
  augment    -2.07663    -2.13686    -2.06277    -0.02483    -0.00592    -0.00439
  Kinetic   492.16211   520.55718   517.62350   -23.62064    22.80061    -1.37666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.91821    47.39987    22.93350   -18.07501    26.17944     5.37207
  in kB    -260.02402  1781.54524   861.96606  -679.35721   983.96586   201.91173
  external pressure =      794.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.145E+02 -.481E+02 0.358E+02   -.162E+02 0.541E+02 -.394E+02   0.247E+01 -.431E+01 0.524E+01   -.189E-03 0.903E-04 0.498E-03
   -.145E+02 0.481E+02 -.358E+02   0.162E+02 -.541E+02 0.394E+02   -.247E+01 0.431E+01 -.524E+01   0.189E-03 -.903E-04 -.498E-03
   0.145E+02 -.481E+02 0.358E+02   -.162E+02 0.541E+02 -.394E+02   0.247E+01 -.431E+01 0.524E+01   -.189E-03 0.903E-04 0.498E-03
   -.145E+02 0.481E+02 -.358E+02   0.162E+02 -.541E+02 0.394E+02   -.247E+01 0.431E+01 -.524E+01   0.189E-03 -.903E-04 -.498E-03
   0.145E+02 -.481E+02 0.358E+02   -.162E+02 0.541E+02 -.394E+02   0.247E+01 -.431E+01 0.524E+01   -.189E-03 0.903E-04 0.498E-03
   -.145E+02 0.481E+02 -.358E+02   0.162E+02 -.541E+02 0.394E+02   -.247E+01 0.431E+01 -.524E+01   0.189E-03 -.903E-04 -.498E-03
   0.145E+02 -.481E+02 0.358E+02   -.162E+02 0.541E+02 -.394E+02   0.247E+01 -.431E+01 0.524E+01   -.189E-03 0.903E-04 0.498E-03
   -.145E+02 0.481E+02 -.358E+02   0.162E+02 -.541E+02 0.394E+02   -.247E+01 0.431E+01 -.524E+01   0.189E-03 -.903E-04 -.498E-03
 -----------------------------------------------------------------------------------------------
   -.235E-12 0.499E-13 0.577E-12   0.355E-14 0.711E-14 -.142E-13   -.444E-15 0.000E+00 0.266E-14   -.338E-14 0.695E-14 -.837E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.01556     -1.03099      1.44777         0.796318      1.669310      1.627494
      2.82014     -0.82248      2.76221        -0.796318     -1.669310     -1.627494
      2.52117     -0.45975     -0.91981         0.796318      1.669310      1.627494
      3.32575     -0.25124      0.39463        -0.796318     -1.669310     -1.627494
      1.25875     -2.58332      0.34914         0.796318      1.669310      1.627494
      2.06333     -2.37481      1.66358        -0.796318     -1.669310     -1.627494
      3.79912     -2.36103      1.05203         0.796318      1.669310      1.627494
      4.60370     -2.15252      2.36647        -0.796318     -1.669310     -1.627494
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -46.69884326 eV

  energy  without entropy=      -46.68712184  energy(sigma->0) =      -46.69298255
 
 d Force = 0.2572286E+00[-0.134E-01, 0.528E+00]  d Energy = 0.3246134E+00-0.674E-01
 d Force =-0.2355474E+02[-0.264E+02,-0.207E+02]  d Ewald  =-0.2354130E+02-0.134E-01


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


    POTLOK:  cpu time    0.0286: real time    0.0286


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




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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0265: real time    0.0265
     LOOP+:  cpu time    4.9414: real time    4.9506


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


    POTLOK:  cpu time    0.0268: real time    0.0268
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.6050: real time    0.6050
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0592: real time    0.0682
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6952: real time    0.7042

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1353664E+01  (-0.1089952E+02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6684822 magnetization 

 Broyden mixing:
  rms(total) = 0.48572E+00    rms(broyden)= 0.48564E+00
  rms(prec ) = 0.10826E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1416.16386692
  -Hartree energ DENC   =       -88.32615035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.88118983
  PAW double counting   =      2624.17365716    -2629.42483836
  entropy T*S    EENTRO =        -0.01047889
  eigenvalues    EBANDS =        48.28266554
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.05250817 eV

  energy without entropy =      -48.04202927  energy(sigma->0) =      -48.04726872


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




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


    POTLOK:  cpu time    0.0292: real time    0.0292
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.7189: real time    0.7190
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0495: real time    0.0495
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.8018: real time    0.8019

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.2951765E+00  (-0.1991106E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6683620 magnetization 

 Broyden mixing:
  rms(total) = 0.22695E+00    rms(broyden)= 0.22694E+00
  rms(prec ) = 0.48428E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6720
  1.6720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1416.16386692
  -Hartree energ DENC   =       -93.77835493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.24998404
  PAW double counting   =      2843.19893704    -2848.55682011
  entropy T*S    EENTRO =        -0.01644128
  eigenvalues    EBANDS =        53.77391664
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.75733169 eV

  energy without entropy =      -47.74089041  energy(sigma->0) =      -47.74911105


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




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


    POTLOK:  cpu time    0.0234: real time    0.0234
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.4630: real time    0.4630
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5321: real time    0.5321

 eigenvalue-minimisations  :  1502
 total energy-change (2. order) : 0.9032389E-01  (-0.2474463E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6491665 magnetization 

 Broyden mixing:
  rms(total) = 0.45466E-01    rms(broyden)= 0.45461E-01
  rms(prec ) = 0.93453E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3609
  1.0560  1.6659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1416.16386692
  -Hartree energ DENC   =       -98.07991589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.56773714
  PAW double counting   =      3011.22437066    -3016.71669076
  entropy T*S    EENTRO =        -0.02298214
  eigenvalues    EBANDS =        57.98902629
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.66700780 eV

  energy without entropy =      -47.64402566  energy(sigma->0) =      -47.65551673


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




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


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4615: real time    0.4615
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5282: real time    0.5282

 eigenvalue-minimisations  :  1566
 total energy-change (2. order) : 0.5659497E-03  (-0.2523702E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6522685 magnetization 

 Broyden mixing:
  rms(total) = 0.26426E-01    rms(broyden)= 0.26425E-01
  rms(prec ) = 0.45194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5001
  2.1228  1.0649  1.3127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1416.16386692
  -Hartree energ DENC   =       -97.43434045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.53031561
  PAW double counting   =      3036.60300017    -3042.08601626
  entropy T*S    EENTRO =        -0.02197601
  eigenvalues    EBANDS =        57.37112819
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.66644185 eV

  energy without entropy =      -47.64446584  energy(sigma->0) =      -47.65545385


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




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


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4689: real time    0.4689
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5352: real time    0.5352

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.3195578E-03  (-0.1720974E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6514773 magnetization 

 Broyden mixing:
  rms(total) = 0.38001E-02    rms(broyden)= 0.37999E-02
  rms(prec ) = 0.66742E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4676
  2.3126  1.3064  1.3064  0.9451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1416.16386692
  -Hartree energ DENC   =       -97.70116680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.55660312
  PAW double counting   =      3073.33012709    -3078.82432415
  entropy T*S    EENTRO =        -0.02228634
  eigenvalues    EBANDS =        57.62347789
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.66612229 eV

  energy without entropy =      -47.64383595  energy(sigma->0) =      -47.65497912


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




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


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5644: real time    0.5644
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0565: real time    0.0565
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6455: real time    0.6455

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.1361561E-04  (-0.1214835E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6515146 magnetization 

 Broyden mixing:
  rms(total) = 0.18752E-02    rms(broyden)= 0.18752E-02
  rms(prec ) = 0.32861E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5912
  2.4777  2.0617  1.4780  0.9693  0.9693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1416.16386692
  -Hartree energ DENC   =       -97.69361773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.55651567
  PAW double counting   =      3077.23364744    -3082.72674714
  entropy T*S    EENTRO =        -0.02225995
  eigenvalues    EBANDS =        57.61487890
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.66613591 eV

  energy without entropy =      -47.64387596  energy(sigma->0) =      -47.65500593


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0275: real time    0.0275
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.6768: real time    0.6769
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7077: real time    0.7078

 eigenvalue-minimisations  :  1594
 total energy-change (2. order) :-0.8197826E-06  (-0.7967669E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6515146 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1416.16386692
  -Hartree energ DENC   =       -97.69367649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.55663405
  PAW double counting   =      3079.47098072    -3084.96294850
  entropy T*S    EENTRO =        -0.02224888
  eigenvalues    EBANDS =        57.61367547
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.66613673 eV

  energy without entropy =      -47.64388784  energy(sigma->0) =      -47.65501229


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.0390       2 -45.0390       3 -45.0390       4 -45.0390       5 -45.0390
       6 -45.0390       7 -45.0390       8 -45.0390
 
 
 
 E-fermi :  10.7852     XC(G=0): -13.8121     alpha+bet :-18.8091

 Fermi energy:        10.7852485983

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7720      2.00000
      2      -6.3742      2.00000
      3      -3.8217      2.00000
      4      -3.6262      2.00000
      5      -2.1760      2.00000
      6      -1.3614      2.00000
      7      -0.7911      2.00000
      8       2.3807      2.00000
      9       4.0433      2.00000
     10       4.4989      2.00000
     11       6.2384      2.00000
     12       7.9521      2.00000
     13       7.9809      2.00000
     14       8.6887      2.00000
     15       9.1362      2.00000
     16       9.2714      2.00000
     17      10.2568      2.00000
     18      10.7281      1.58078
     19      11.2562      0.00000
     20      11.3364      0.00000
     21      16.7422      0.00000
     22      18.1499      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5495      2.00000
      2      -7.5113      2.00000
      3      -6.9824      2.00000
      4      -3.5637      2.00000
      5      -1.2185      2.00000
      6      -0.4379      2.00000
      7       1.3454      2.00000
      8       3.8066      2.00000
      9       3.9288      2.00000
     10       4.0696      2.00000
     11       4.8670      2.00000
     12       7.0955      2.00000
     13       7.7960      2.00000
     14       7.8037      2.00000
     15       8.4005      2.00000
     16       9.2494      2.00000
     17      10.7383      1.49337
     18      11.4155      0.00000
     19      12.1938      0.00000
     20      13.2482      0.00000
     21      17.6174      0.00000
     22      17.7777      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2256      2.00000
      2      -8.1136      2.00000
      3      -6.8401      2.00000
      4      -4.3654      2.00000
      5      -0.6964      2.00000
      6       1.0085      2.00000
      7       2.0847      2.00000
      8       2.7369      2.00000
      9       4.0229      2.00000
     10       4.5720      2.00000
     11       4.5773      2.00000
     12       5.9247      2.00000
     13       6.7396      2.00000
     14       7.4911      2.00000
     15       7.9382      2.00000
     16       9.1384      2.00000
     17      11.0127      0.00130
     18      13.4936      0.00000
     19      13.5736      0.00000
     20      13.8311      0.00000
     21      15.8785      0.00000
     22      16.9179      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6681      2.00000
      2      -5.7703      2.00000
      3      -5.2806      2.00000
      4      -4.8616      2.00000
      5      -0.5582      2.00000
      6      -0.2131      2.00000
      7       0.6660      2.00000
      8       2.1941      2.00000
      9       2.6734      2.00000
     10       3.1089      2.00000
     11       6.4014      2.00000
     12       6.7975      2.00000
     13       8.2411      2.00000
     14       8.3748      2.00000
     15       8.4863      2.00000
     16      10.4067      2.00000
     17      10.8563      0.31503
     18      11.7096      0.00000
     19      11.8565      0.00000
     20      12.7629      0.00000
     21      14.5402      0.00000
     22      17.8283      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5307      2.00000
      2      -8.7286      2.00000
      3      -3.9019      2.00000
      4      -2.7268      2.00000
      5      -2.4695      2.00000
      6      -1.7668      2.00000
      7      -0.3198      2.00000
      8       3.0294      2.00000
      9       3.7894      2.00000
     10       5.4331      2.00000
     11       5.5484      2.00000
     12       6.0870      2.00000
     13       6.2206      2.00000
     14       6.9465      2.00000
     15      10.3767      2.00000
     16      10.7658      1.21714
     17      11.0428      0.00027
     18      12.0832      0.00000
     19      12.7905      0.00000
     20      15.1364      0.00000
     21      16.9201      0.00000
     22      17.5289      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0711      2.00000
      2      -8.6629      2.00000
      3      -7.2910      2.00000
      4      -3.5225      2.00000
      5      -1.5386      2.00000
      6      -0.0256      2.00000
      7       0.5076      2.00000
      8       0.7535      2.00000
      9       2.3624      2.00000
     10       4.4224      2.00000
     11       6.4631      2.00000
     12       7.5416      2.00000
     13       8.0804      2.00000
     14       8.6353      2.00000
     15      10.1535      2.00000
     16      10.7850      1.00313
     17      11.1836      0.00000
     18      12.3030      0.00000
     19      13.4375      0.00000
     20      15.1947      0.00000
     21      17.1170      0.00000
     22      17.5094      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6482      2.00000
      2      -7.5429      2.00000
      3      -6.7024      2.00000
      4      -5.6681      2.00000
      5      -1.4082      2.00000
      6      -0.5657      2.00000
      7       1.0514      2.00000
      8       3.4135      2.00000
      9       3.9384      2.00000
     10       3.9748      2.00000
     11       4.1368      2.00000
     12       5.3146      2.00000
     13       6.7740      2.00000
     14      10.4803      1.99998
     15      10.4918      1.99997
     16      10.8590      0.29695
     17      11.3958      0.00000
     18      13.0447      0.00000
     19      14.6743      0.00000
     20      15.2437      0.00000
     21      17.0894      0.00000
     22      18.0793      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7438      2.00000
      2      -7.6667      2.00000
      3      -5.5293      2.00000
      4      -4.4719      2.00000
      5      -0.2887      2.00000
      6       0.0375      2.00000
      7       1.1992      2.00000
      8       1.4943      2.00000
      9       1.8393      2.00000
     10       3.8875      2.00000
     11       4.3708      2.00000
     12       7.3166      2.00000
     13       7.9025      2.00000
     14       8.5227      2.00000
     15       9.5246      2.00000
     16       9.6938      2.00000
     17      10.2031      2.00000
     18      14.2774      0.00000
     19      14.7137      0.00000
     20      14.8904      0.00000
     21      15.9768      0.00000
     22      16.5720      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7843      2.00000
      2      -8.2938      2.00000
      3      -3.7804      2.00000
      4      -3.1481      2.00000
      5      -2.4128      2.00000
      6      -1.3652      2.00000
      7       0.2198      2.00000
      8       1.4704      2.00000
      9       4.1606      2.00000
     10       4.1920      2.00000
     11       4.9261      2.00000
     12       5.1704      2.00000
     13       8.1323      2.00000
     14       8.9289      2.00000
     15       9.9000      2.00000
     16      10.6667      1.90630
     17      10.6946      1.79990
     18      12.8934      0.00000
     19      13.9629      0.00000
     20      14.0417      0.00000
     21      16.0270      0.00000
     22      18.2653      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.2530      2.00000
      2      -6.9919      2.00000
      3      -6.1451      2.00000
      4      -5.0261      2.00000
      5      -1.4477      2.00000
      6      -1.0080      2.00000
      7       0.2897      2.00000
      8       1.6382      2.00000
      9       2.4041      2.00000
     10       3.0672      2.00000
     11       5.7205      2.00000
     12       7.9348      2.00000
     13       8.3101      2.00000
     14       9.5665      2.00000
     15      10.6020      1.99044
     16      11.2467      0.00000
     17      12.1226      0.00000
     18      13.3953      0.00000
     19      14.0471      0.00000
     20      14.4302      0.00000
     21      15.6503      0.00000
     22      19.3807      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.4888      2.00000
      2      -8.0297      2.00000
      3      -8.0164      2.00000
      4      -5.9721      2.00000
      5      -0.4795      2.00000
      6       0.3658      2.00000
      7       1.7370      2.00000
      8       2.8957      2.00000
      9       3.0557      2.00000
     10       4.4334      2.00000
     11       4.4463      2.00000
     12       5.3198      2.00000
     13       7.9345      2.00000
     14       8.2715      2.00000
     15       8.9263      2.00000
     16      11.5234      0.00000
     17      11.9286      0.00000
     18      13.3780      0.00000
     19      13.7337      0.00000
     20      13.9145      0.00000
     21      16.1264      0.00000
     22      19.5402      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0234      2.00000
      2      -8.7493      2.00000
      3      -5.6637      2.00000
      4      -5.2514      2.00000
      5       0.3165      2.00000
      6       0.8098      2.00000
      7       2.0411      2.00000
      8       2.4820      2.00000
      9       3.4220      2.00000
     10       3.5045      2.00000
     11       4.8493      2.00000
     12       5.9349      2.00000
     13       7.0513      2.00000
     14       7.2547      2.00000
     15       8.0387      2.00000
     16      10.5060      1.99992
     17      11.3341      0.00000
     18      11.4086      0.00000
     19      12.6049      0.00000
     20      13.6990      0.00000
     21      17.4334      0.00000
     22      18.6241      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8548      2.00000
      2      -5.9597      2.00000
      3      -4.0896      2.00000
      4      -3.0892      2.00000
      5      -2.5506      2.00000
      6      -1.2041      2.00000
      7      -1.1293      2.00000
      8       2.6571      2.00000
      9       3.7491      2.00000
     10       4.3511      2.00000
     11       4.6072      2.00000
     12       7.4035      2.00000
     13       7.4895      2.00000
     14       9.4452      2.00000
     15       9.7647      2.00000
     16      10.2914      2.00000
     17      10.7515      1.36669
     18      11.4040      0.00000
     19      11.5670      0.00000
     20      12.5642      0.00000
     21      15.0078      0.00000
     22      17.9354      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9544      2.00000
      2      -6.6927      2.00000
      3      -6.1834      2.00000
      4      -4.5959      2.00000
      5      -1.1766      2.00000
      6      -0.2211      2.00000
      7       1.9588      2.00000
      8       2.0185      2.00000
      9       2.0980      2.00000
     10       3.4523      2.00000
     11       5.4177      2.00000
     12       7.9294      2.00000
     13       8.4306      2.00000
     14       8.5199      2.00000
     15       9.3122      2.00000
     16       9.8053      2.00000
     17      10.5462      1.99928
     18      11.6141      0.00000
     19      12.6965      0.00000
     20      14.2862      0.00000
     21      15.8367      0.00000
     22      17.6110      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.6625      2.00000
      2      -8.7845      2.00000
      3      -6.4439      2.00000
      4      -5.7990      2.00000
      5       0.9352      2.00000
      6       2.0334      2.00000
      7       2.9769      2.00000
      8       2.9795      2.00000
      9       3.4559      2.00000
     10       4.9474      2.00000
     11       5.0739      2.00000
     12       5.1112      2.00000
     13       5.2156      2.00000
     14       6.6912      2.00000
     15       7.5821      2.00000
     16      10.2667      2.00000
     17      10.6254      1.97624
     18      12.2153      0.00000
     19      12.6083      0.00000
     20      13.2014      0.00000
     21      15.6446      0.00000
     22      18.8651      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4205      2.00000
      2      -6.1432      2.00000
      3      -5.8445      2.00000
      4      -5.5499      2.00000
      5       0.1105      2.00000
      6       0.1897      2.00000
      7       1.2888      2.00000
      8       3.3396      2.00000
      9       4.5278      2.00000
     10       5.2448      2.00000
     11       5.5540      2.00000
     12       5.9546      2.00000
     13       7.0435      2.00000
     14       7.4206      2.00000
     15       7.8569      2.00000
     16       8.3686      2.00000
     17       9.6823      2.00000
     18      10.4412      2.00000
     19      11.4023      0.00000
     20      12.5980      0.00000
     21      15.1156      0.00000
     22      18.8226      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9082      2.00000
      2      -7.1855      2.00000
      3      -6.4574      2.00000
      4      -3.8327      2.00000
      5      -0.7791      2.00000
      6      -0.3543      2.00000
      7       1.2895      2.00000
      8       2.2608      2.00000
      9       2.5876      2.00000
     10       4.7733      2.00000
     11       4.9110      2.00000
     12       6.9546      2.00000
     13       7.3760      2.00000
     14       8.8863      2.00000
     15       9.3588      2.00000
     16      10.6304      1.97148
     17      10.9263      0.04601
     18      11.3866      0.00000
     19      12.3871      0.00000
     20      12.6179      0.00000
     21      16.4755      0.00000
     22      18.7184      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2417      2.00000
      2      -8.1595      2.00000
      3      -5.0849      2.00000
      4      -4.4108      2.00000
      5      -1.7466      2.00000
      6      -1.2576      2.00000
      7      -0.6506      2.00000
      8       2.4657      2.00000
      9       3.8813      2.00000
     10       5.0751      2.00000
     11       5.8887      2.00000
     12       6.8040      2.00000
     13       7.3356      2.00000
     14       8.0957      2.00000
     15      10.6705      1.89531
     16      10.8583      0.30143
     17      10.9620      0.01242
     18      13.3277      0.00000
     19      13.5879      0.00000
     20      14.1107      0.00000
     21      16.5405      0.00000
     22      17.6503      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0043      2.00000
      2      -8.4020      2.00000
      3      -8.2907      2.00000
      4      -2.5090      2.00000
      5      -0.8151      2.00000
      6      -0.4774      2.00000
      7       0.2565      2.00000
      8       0.8947      2.00000
      9       3.1847      2.00000
     10       4.9635      2.00000
     11       5.6948      2.00000
     12       6.9179      2.00000
     13       8.3896      2.00000
     14       8.7578      2.00000
     15       9.0249      2.00000
     16       9.7566      2.00000
     17      10.4574      2.00000
     18      14.3686      0.00000
     19      14.4638      0.00000
     20      14.9051      0.00000
     21      15.8874      0.00000
     22      17.8129      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2626      2.00000
      2      -8.7189      2.00000
      3      -5.9008      2.00000
      4      -4.3715      2.00000
      5      -0.1958      2.00000
      6       0.8038      2.00000
      7       0.9678      2.00000
      8       2.8471      2.00000
      9       4.0848      2.00000
     10       4.4317      2.00000
     11       5.0120      2.00000
     12       5.5686      2.00000
     13       6.1109      2.00000
     14       8.0492      2.00000
     15       8.8064      2.00000
     16      10.6094      1.98711
     17      10.8116      0.70981
     18      12.0142      0.00000
     19      13.0782      0.00000
     20      13.4708      0.00000
     21      16.7293      0.00000
     22      17.6532      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8593      2.00000
      2      -7.8944      2.00000
      3      -5.7957      2.00000
      4      -5.6256      2.00000
      5      -1.6633      2.00000
      6      -0.9986      2.00000
      7       1.1408      2.00000
      8       1.9793      2.00000
      9       3.4342      2.00000
     10       3.9358      2.00000
     11       6.4742      2.00000
     12       7.5915      2.00000
     13       8.5531      2.00000
     14       8.8578      2.00000
     15       9.7450      2.00000
     16       9.7682      2.00000
     17      11.9502      0.00000
     18      12.3229      0.00000
     19      13.8477      0.00000
     20      14.9385      0.00000
     21      15.3855      0.00000
     22      18.3478      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9981      2.00000
      2      -8.7143      2.00000
      3      -5.0248      2.00000
      4      -3.6290      2.00000
      5      -3.1847      2.00000
      6      -2.7730      2.00000
      7      -1.1636      2.00000
      8      -0.6579      2.00000
      9       5.4444      2.00000
     10       5.8507      2.00000
     11       7.4903      2.00000
     12       8.7394      2.00000
     13       8.9164      2.00000
     14       9.3781      2.00000
     15      10.7541      1.34058
     16      10.8534      0.33527
     17      11.9232      0.00000
     18      12.1020      0.00000
     19      14.1228      0.00000
     20      15.1110      0.00000
     21      17.0136      0.00000
     22      18.4690      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6882      2.00000
      2      -7.8771      2.00000
      3      -7.4721      2.00000
      4      -3.5597      2.00000
      5      -3.0005      2.00000
      6      -2.4708      2.00000
      7      -0.6424      2.00000
      8       1.0506      2.00000
      9       3.6763      2.00000
     10       5.9884      2.00000
     11       7.3288      2.00000
     12       8.5087      2.00000
     13       8.6280      2.00000
     14       9.6309      2.00000
     15      10.0884      2.00000
     16      11.4223      0.00000
     17      11.7262      0.00000
     18      13.0674      0.00000
     19      14.2167      0.00000
     20      15.9817      0.00000
     21      16.7137      0.00000
     22      17.7069      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5171      2.00000
      2      -7.7646      2.00000
      3      -6.5479      2.00000
      4      -6.1463      2.00000
      5      -1.1654      2.00000
      6      -0.6578      2.00000
      7       1.0291      2.00000
      8       3.2254      2.00000
      9       4.0996      2.00000
     10       4.6023      2.00000
     11       5.4827      2.00000
     12       6.1803      2.00000
     13       6.7466      2.00000
     14       8.5814      2.00000
     15       9.4399      2.00000
     16      10.9438      0.02497
     17      12.1047      0.00000
     18      13.8603      0.00000
     19      13.9323      0.00000
     20      13.9885      0.00000
     21      17.6201      0.00000
     22      18.0844      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7064      2.00000
      2      -7.8957      2.00000
      3      -7.1308      2.00000
      4      -4.1623      2.00000
      5      -0.7629      2.00000
      6      -0.5775      2.00000
      7      -0.3778      2.00000
      8       0.9815      2.00000
      9       2.9210      2.00000
     10       6.5482      2.00000
     11       6.5872      2.00000
     12       7.2981      2.00000
     13       7.6726      2.00000
     14       8.3237      2.00000
     15       9.1702      2.00000
     16      11.4609      0.00000
     17      11.5898      0.00000
     18      12.1670      0.00000
     19      13.6776      0.00000
     20      13.7992      0.00000
     21      17.2795      0.00000
     22      18.6997      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8008      2.00000
      2      -7.5430      2.00000
      3      -4.9988      2.00000
      4      -3.8330      2.00000
      5      -2.7863      2.00000
      6      -2.4361      2.00000
      7      -2.2262      2.00000
      8      -0.8143      2.00000
      9       5.3749      2.00000
     10       6.0258      2.00000
     11       6.5175      2.00000
     12       7.4650      2.00000
     13       9.9660      2.00000
     14      10.6041      1.98959
     15      10.8157      0.66670
     16      12.0465      0.00000
     17      12.3105      0.00000
     18      12.7022      0.00000
     19      13.4228      0.00000
     20      14.8630      0.00000
     21      16.5339      0.00000
     22      18.2418      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7719      2.00000
      2      -7.8894      2.00000
      3      -6.4080      2.00000
      4      -5.8581      2.00000
      5      -2.4107      2.00000
      6      -1.5624      2.00000
      7      -1.5265      2.00000
      8       2.3426      2.00000
      9       5.3379      2.00000
     10       5.7112      2.00000
     11       7.1478      2.00000
     12       7.4267      2.00000
     13       8.2687      2.00000
     14       8.3726      2.00000
     15       9.9181      2.00000
     16      10.5981      1.99187
     17      12.6705      0.00000
     18      13.6698      0.00000
     19      14.3398      0.00000
     20      14.5655      0.00000
     21      15.5258      0.00000
     22      17.9263      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3828      2.00000
      2      -8.0514      2.00000
      3      -7.7159      2.00000
      4      -6.8259      2.00000
      5      -0.9704      2.00000
      6       1.7764      2.00000
      7       2.0867      2.00000
      8       2.3526      2.00000
      9       3.6498      2.00000
     10       4.2112      2.00000
     11       5.2602      2.00000
     12       6.1092      2.00000
     13       6.7725      2.00000
     14       8.6526      2.00000
     15       9.3320      2.00000
     16       9.7217      2.00000
     17      11.8135      0.00000
     18      12.8066      0.00000
     19      13.2648      0.00000
     20      14.3253      0.00000
     21      16.3388      0.00000
     22      19.6976      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8390      2.00000
      2      -7.6853      2.00000
      3      -6.2041      2.00000
      4      -3.3182      2.00000
      5      -1.1660      2.00000
      6       0.3025      2.00000
      7       0.6309      2.00000
      8       2.0655      2.00000
      9       3.5599      2.00000
     10       3.6089      2.00000
     11       4.8324      2.00000
     12       6.7720      2.00000
     13       8.0652      2.00000
     14       9.4417      2.00000
     15       9.6871      2.00000
     16      10.5112      1.99989
     17      10.7464      1.41760
     18      10.8491      0.36645
     19      11.4046      0.00000
     20      13.9406      0.00000
     21      16.9399      0.00000
     22      17.6303      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5024      2.00000
      2      -7.6680      2.00000
      3      -5.2064      2.00000
      4      -4.1511      2.00000
      5      -2.1480      2.00000
      6      -0.5781      2.00000
      7      -0.2856      2.00000
      8       0.7194      2.00000
      9       2.7623      2.00000
     10       5.7901      2.00000
     11       5.9048      2.00000
     12       7.2299      2.00000
     13       7.3686      2.00000
     14       9.3983      2.00000
     15      10.5829      1.99579
     16      11.0168      0.00106
     17      11.1730      0.00000
     18      12.8092      0.00000
     19      13.2418      0.00000
     20      15.1881      0.00000
     21      16.1486      0.00000
     22      19.5371      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9328      2.00000
      2      -8.8084      2.00000
      3      -7.5860      2.00000
      4      -4.2088      2.00000
      5      -1.4670      2.00000
      6       0.5945      2.00000
      7       2.0065      2.00000
      8       2.2724      2.00000
      9       3.1655      2.00000
     10       4.3067      2.00000
     11       4.6377      2.00000
     12       6.4524      2.00000
     13       7.3671      2.00000
     14       9.0019      2.00000
     15       9.3862      2.00000
     16       9.7492      2.00000
     17      11.8744      0.00000
     18      12.0753      0.00000
     19      13.9528      0.00000
     20      14.6505      0.00000
     21      15.2204      0.00000
     22      19.6924      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8637      2.00000
      2      -8.8809      2.00000
      3      -6.3538      2.00000
      4      -5.3322      2.00000
      5       1.0067      2.00000
      6       1.7665      2.00000
      7       3.0742      2.00000
      8       3.0883      2.00000
      9       3.2012      2.00000
     10       3.8068      2.00000
     11       5.1852      2.00000
     12       5.7603      2.00000
     13       6.1943      2.00000
     14       6.7743      2.00000
     15       6.8230      2.00000
     16       9.6808      2.00000
     17      12.0691      0.00000
     18      12.1211      0.00000
     19      12.3880      0.00000
     20      13.4654      0.00000
     21      14.8590      0.00000
     22      19.1061      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
  9.420  12.509  -0.004   0.003   0.001   0.014  -0.010  -0.004
 12.509  16.609  -0.005   0.003   0.002   0.019  -0.013  -0.006
 -0.004  -0.005  -3.644   0.001   0.001   7.130  -0.003  -0.002
  0.003   0.003   0.001  -3.641  -0.001  -0.003   7.127  -0.001
  0.001   0.002   0.001  -0.001  -3.643  -0.002  -0.001   7.132
  0.014   0.019   7.130  -0.003  -0.002 -16.042   0.007   0.005
 -0.010  -0.013  -0.003   7.127  -0.001   0.007 -16.042   0.005
 -0.004  -0.006  -0.002  -0.001   7.132   0.005   0.005 -16.055
 total augmentation occupancy for first ion, spin component:           1
  7.553  -3.442  -0.768   0.649   0.337  -0.121   0.103   0.052
 -3.442   1.802   0.487  -0.424  -0.229   0.064  -0.055  -0.027
 -0.768   0.487   1.787   0.096   0.095   0.144   0.002   0.012
  0.649  -0.424   0.096   1.504   0.202   0.002   0.116   0.019
  0.337  -0.229   0.095   0.202   1.238   0.012   0.019   0.099
 -0.121   0.064   0.144   0.002   0.012   0.016   0.000   0.001
  0.103  -0.055   0.002   0.116   0.019   0.000   0.012   0.003
  0.052  -0.027   0.012   0.019   0.099   0.001   0.003   0.010


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


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1410: real time    0.1410
    STRESS:  cpu time    0.3371: real time    0.3372
    FORCOR:  cpu time    0.0286: real time    0.0286
    FORHAR:  cpu time    0.0070: real time    0.0070
    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   123.33301   123.33301   123.33301
  Ewald    -566.01901  -337.78215  -512.36490    74.14251    73.03348   100.06486
  Hartree    21.97886    53.97599    21.73294    17.43220    26.34482    16.69021
  E(xc)    -122.04208  -121.88207  -122.22347     0.27134    -0.03637     0.10602
  Local      56.06924  -174.18448     8.87604   -88.88902   -93.55915  -105.64363
  n-local   -12.05446   -23.71979   -18.75993    -0.49784    -3.68419    -4.08382
  augment    -2.58134    -2.63483    -2.53538     0.01589     0.01759    -0.00374
  Kinetic   493.42056   541.56451   537.43367    -8.50203    38.48831     8.11886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.89521    58.67020    35.49199    -6.02695    40.60450    15.24876
  in kB    -296.74509  2205.14579  1333.98236  -226.52548  1526.13851   573.13148
  external pressure =     1080.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.221E+02 -.524E+02 0.490E+02   -.231E+02 0.574E+02 -.520E+02   0.274E+01 -.363E+01 0.402E+01   -.400E-03 -.153E-02 0.941E-03
   -.221E+02 0.524E+02 -.490E+02   0.231E+02 -.574E+02 0.520E+02   -.274E+01 0.363E+01 -.402E+01   0.400E-03 0.153E-02 -.941E-03
   0.221E+02 -.524E+02 0.490E+02   -.231E+02 0.574E+02 -.520E+02   0.274E+01 -.363E+01 0.402E+01   -.400E-03 -.153E-02 0.941E-03
   -.221E+02 0.524E+02 -.490E+02   0.231E+02 -.574E+02 0.520E+02   -.274E+01 0.363E+01 -.402E+01   0.400E-03 0.153E-02 -.941E-03
   0.221E+02 -.524E+02 0.490E+02   -.231E+02 0.574E+02 -.520E+02   0.274E+01 -.363E+01 0.402E+01   -.400E-03 -.153E-02 0.941E-03
   -.221E+02 0.524E+02 -.490E+02   0.231E+02 -.574E+02 0.520E+02   -.274E+01 0.363E+01 -.402E+01   0.400E-03 0.153E-02 -.941E-03
   0.221E+02 -.524E+02 0.490E+02   -.231E+02 0.574E+02 -.520E+02   0.274E+01 -.363E+01 0.402E+01   -.400E-03 -.153E-02 0.941E-03
   -.221E+02 0.524E+02 -.490E+02   0.231E+02 -.574E+02 0.520E+02   -.274E+01 0.363E+01 -.402E+01   0.400E-03 0.153E-02 -.941E-03
 -----------------------------------------------------------------------------------------------
   -.607E-12 0.118E-11 -.891E-12   0.000E+00 -.142E-13 0.000E+00   0.178E-14 -.133E-14 -.355E-14   -.387E-14 0.893E-14 -.383E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.05563     -1.03590      1.51165         1.714696      1.386063      1.008339
      2.78007     -0.81756      2.69833        -1.714696     -1.386063     -1.008339
      2.56124     -0.46466     -0.85593         1.714696      1.386063      1.008339
      3.28568     -0.24632      0.33074        -1.714696     -1.386063     -1.008339
      1.29882     -2.58824      0.41302         1.714696      1.386063      1.008339
      2.02326     -2.36989      1.59970        -1.714696     -1.386063     -1.008339
      3.83919     -2.36595      1.11591         1.714696      1.386063      1.008339
      4.56363     -2.14760      2.30259        -1.714696     -1.386063     -1.008339
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -47.66613673 eV

  energy  without entropy=      -47.64388784  energy(sigma->0) =      -47.65501229
 
 d Force = 0.1015896E+01[ 0.101E+01, 0.102E+01]  d Energy = 0.9672935E+00 0.486E-01
 d Force =-0.3182766E+02[-0.362E+02,-0.274E+02]  d Ewald  =-0.3160477E+02-0.223E+00


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


    POTLOK:  cpu time    0.0295: real time    0.0295


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.967293  1 .order   -1.015896   -1.021347   -1.010445
  (g-gl).g = 0.214E+01      g.g   = 0.234E+01  gl.gl    = 0.184E+01
 g(Force)  = 0.234E+01   g(Stress)= 0.000E+00 ortho     =-0.292E-01
 gamma     =   1.16510
 trial     =   0.44244
 opt step  =   1.76977  (harmonic =  41.45133) maximal distance =0.25552858
 next E    =   -94.542571   (d E  = -47.84373)


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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0282: real time    0.0282
     LOOP+:  cpu time    5.0912: real time    5.1003


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


    POTLOK:  cpu time    0.0273: real time    0.0273
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5620: real time    0.5620
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0410: real time    0.0501
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6342: real time    0.6434

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) : 0.2117107E+02  (-0.1094007E+03)
 number of electron      31.9999993 magnetization 
 augmentation part        1.0246227 magnetization 

 Broyden mixing:
  rms(total) = 0.23586E+01    rms(broyden)= 0.23585E+01
  rms(prec ) = 0.37907E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1232.66614061
  -Hartree energ DENC   =      -153.41137125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.72719496
  PAW double counting   =      3079.42192476    -3084.91381341
  entropy T*S    EENTRO =        -0.00273504
  eigenvalues    EBANDS =       -52.18543787
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.49506463 eV

  energy without entropy =      -26.49232959  energy(sigma->0) =      -26.49369711


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




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


    POTLOK:  cpu time    0.0219: real time    0.0219
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5100: real time    0.5100
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5765: real time    0.5765

 eigenvalue-minimisations  :  1698
 total energy-change (2. order) : 0.2100197E+01  (-0.3324147E+01)
 number of electron      31.9999993 magnetization 
 augmentation part        1.0549108 magnetization 

 Broyden mixing:
  rms(total) = 0.98485E+00    rms(broyden)= 0.98483E+00
  rms(prec ) = 0.20625E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8997
  0.8997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1232.66614061
  -Hartree energ DENC   =      -176.04654544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       118.27839125
  PAW double counting   =      5310.05361774    -5316.25781597
  entropy T*S    EENTRO =        -0.00713530
  eigenvalues    EBANDS =       -28.28455293
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.39486744 eV

  energy without entropy =      -24.38773214  energy(sigma->0) =      -24.39129979


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




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


    POTLOK:  cpu time    0.0214: real time    0.0214
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4623: real time    0.4623
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5283: real time    0.5283

 eigenvalue-minimisations  :  1498
 total energy-change (2. order) : 0.2008799E+01  (-0.3372839E+00)
 number of electron      31.9999994 magnetization 
 augmentation part        1.0079581 magnetization 

 Broyden mixing:
  rms(total) = 0.35547E+00    rms(broyden)= 0.35546E+00
  rms(prec ) = 0.66610E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3844
  1.0415  1.7272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1232.66614061
  -Hartree energ DENC   =      -196.52120397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       119.71163671
  PAW double counting   =      5360.46167087    -5367.35511506
  entropy T*S    EENTRO =        -0.00426581
  eigenvalues    EBANDS =        -6.54796421
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.38606826 eV

  energy without entropy =      -22.38180244  energy(sigma->0) =      -22.38393535


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0214: real time    0.0214
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4863: real time    0.4863
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0451: real time    0.0451
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5560: real time    0.5560

 eigenvalue-minimisations  :  1534
 total energy-change (2. order) : 0.1791075E+00  (-0.8409197E-01)
 number of electron      31.9999994 magnetization 
 augmentation part        0.9795244 magnetization 

 Broyden mixing:
  rms(total) = 0.71965E-01    rms(broyden)= 0.71956E-01
  rms(prec ) = 0.94178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5936
  0.9991  1.8908  1.8908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1232.66614061
  -Hartree energ DENC   =      -205.63280022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.36394749
  PAW double counting   =      5404.06640574    -5411.26233223
  entropy T*S    EENTRO =        -0.00431530
  eigenvalues    EBANDS =         2.39296054
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.20696078 eV

  energy without entropy =      -22.20264548  energy(sigma->0) =      -22.20480313


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0228: real time    0.0228
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6065: real time    0.6065
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6908: real time    0.6908

 eigenvalue-minimisations  :  1558
 total energy-change (2. order) :-0.4373194E-02  (-0.2866046E-02)
 number of electron      31.9999994 magnetization 
 augmentation part        0.9771455 magnetization 

 Broyden mixing:
  rms(total) = 0.44310E-01    rms(broyden)= 0.44309E-01
  rms(prec ) = 0.51053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5344
  0.9943  0.9943  1.7755  2.3734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1232.66614061
  -Hartree energ DENC   =      -205.52674838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.37242885
  PAW double counting   =      5445.24666291    -5452.44227291
  entropy T*S    EENTRO =        -0.00441122
  eigenvalues    EBANDS =         2.27383357
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.21133397 eV

  energy without entropy =      -22.20692275  energy(sigma->0) =      -22.20912836


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6638: real time    0.6638
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7552: real time    0.7552

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.7085328E-04  (-0.8459539E-04)
 number of electron      31.9999994 magnetization 
 augmentation part        0.9765494 magnetization 

 Broyden mixing:
  rms(total) = 0.11795E-01    rms(broyden)= 0.11795E-01
  rms(prec ) = 0.13123E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5655
  2.5730  1.7911  0.9666  1.0439  1.4527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1232.66614061
  -Hartree energ DENC   =      -205.87590099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.40215180
  PAW double counting   =      5417.30248004    -5424.50371754
  entropy T*S    EENTRO =        -0.00442401
  eigenvalues    EBANDS =         2.59883266
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.21140483 eV

  energy without entropy =      -22.20698081  energy(sigma->0) =      -22.20919282


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7086: real time    0.7087
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0456: real time    0.0456
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7871: real time    0.7871

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) :-0.9655303E-05  (-0.6570990E-05)
 number of electron      31.9999994 magnetization 
 augmentation part        0.9763530 magnetization 

 Broyden mixing:
  rms(total) = 0.30210E-02    rms(broyden)= 0.30209E-02
  rms(prec ) = 0.34256E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5927
  2.6329  2.2156  1.6585  1.0257  1.0257  0.9978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1232.66614061
  -Hartree energ DENC   =      -205.96972469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.40936981
  PAW double counting   =      5400.12402650    -5407.32451973
  entropy T*S    EENTRO =        -0.00441245
  eigenvalues    EBANDS =         2.68467286
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.21141448 eV

  energy without entropy =      -22.20700203  energy(sigma->0) =      -22.20920826


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0225: real time    0.0225
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4316: real time    0.4316
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.4993: real time    0.4993

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.2674684E-05  (-0.2943899E-06)
 number of electron      31.9999994 magnetization 
 augmentation part        0.9763240 magnetization 

 Broyden mixing:
  rms(total) = 0.29738E-03    rms(broyden)= 0.29733E-03
  rms(prec ) = 0.53643E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6475
  2.6899  2.1951  1.9938  1.6059  0.9838  1.0322  1.0322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1232.66614061
  -Hartree energ DENC   =      -205.99614061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.41132992
  PAW double counting   =      5392.67366345    -5399.87311665
  entropy T*S    EENTRO =        -0.00440691
  eigenvalues    EBANDS =         2.70808043
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.21141716 eV

  energy without entropy =      -22.20701024  energy(sigma->0) =      -22.20921370


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




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


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3075: real time    0.3075
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3312: real time    0.3312

 eigenvalue-minimisations  :   770
 total energy-change (2. order) :-0.3284799E-07  (-0.3000414E-07)
 number of electron      31.9999994 magnetization 
 augmentation part        0.9763240 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1232.66614061
  -Hartree energ DENC   =      -205.99842383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.41151350
  PAW double counting   =      5392.16459013    -5399.36365833
  entropy T*S    EENTRO =        -0.00440745
  eigenvalues    EBANDS =         2.70979559
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.21141719 eV

  energy without entropy =      -22.20700973  energy(sigma->0) =      -22.20921346


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.9432       2 -45.9432       3 -45.9432       4 -45.9432       5 -45.9432
       6 -45.9432       7 -45.9432       8 -45.9432
 
 
 
 E-fermi :   9.2575     XC(G=0): -13.2409     alpha+bet :-18.8091

 Fermi energy:         9.2575463436

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.3785      2.00000
      2      -7.7076      2.00000
      3      -6.6061      2.00000
      4      -5.8156      2.00000
      5      -3.8233      2.00000
      6      -3.5280      2.00000
      7      -1.6043      2.00000
      8       0.8616      2.00000
      9       3.1199      2.00000
     10       3.9100      2.00000
     11       4.8836      2.00000
     12       5.1020      2.00000
     13       6.2155      2.00000
     14       6.4152      2.00000
     15       7.5078      2.00000
     16       7.6333      2.00000
     17      10.5887      0.00000
     18      10.7868      0.00000
     19      11.1754      0.00000
     20      11.8603      0.00000
     21      12.5634      0.00000
     22      18.0403      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2617      2.00000
      2      -8.7180      2.00000
      3      -8.3554      2.00000
      4      -6.2238      2.00000
      5      -2.3719      2.00000
      6      -1.9611      2.00000
      7      -1.6938      2.00000
      8       1.6557      2.00000
      9       2.4877      2.00000
     10       2.6799      2.00000
     11       3.5852      2.00000
     12       4.1461      2.00000
     13       4.8763      2.00000
     14       7.4548      2.00000
     15       7.8208      2.00000
     16       8.1244      2.00000
     17       9.9748      0.00000
     18      12.0391      0.00000
     19      12.3165      0.00000
     20      13.8158      0.00000
     21      14.0940      0.00000
     22      18.1648      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0451      2.00000
      2      -9.1316      2.00000
      3      -8.4169      2.00000
      4      -6.3654      2.00000
      5      -1.3788      2.00000
      6      -0.4178      2.00000
      7      -0.2907      2.00000
      8       0.1803      2.00000
      9       0.2674      2.00000
     10       1.1307      2.00000
     11       3.4745      2.00000
     12       3.4779      2.00000
     13       5.6207      2.00000
     14       7.6392      2.00000
     15       8.4309      2.00000
     16       8.8717      2.00000
     17      10.6866      0.00000
     18      11.5104      0.00000
     19      11.6885      0.00000
     20      15.0744      0.00000
     21      15.5379      0.00000
     22      16.5074      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.3089      2.00000
      2      -7.7540      2.00000
      3      -6.8255      2.00000
      4      -6.5341      2.00000
      5      -2.4538      2.00000
      6      -2.3979      2.00000
      7      -1.6453      2.00000
      8       0.9972      2.00000
      9       1.4830      2.00000
     10       2.7183      2.00000
     11       2.8380      2.00000
     12       4.5707      2.00000
     13       7.2601      2.00000
     14       8.0525      2.00000
     15       8.2495      2.00000
     16       8.4896      2.00000
     17       9.9674      0.00000
     18      10.7334      0.00000
     19      11.2291      0.00000
     20      12.4991      0.00000
     21      12.8608      0.00000
     22      18.1008      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.2385      2.00000
      2      -9.6941      2.00000
      3      -6.2626      2.00000
      4      -5.9491      2.00000
      5      -4.2030      2.00000
      6      -3.2619      2.00000
      7      -0.9067      2.00000
      8       1.6140      2.00000
      9       3.0497      2.00000
     10       3.4980      2.00000
     11       4.7873      2.00000
     12       5.1679      2.00000
     13       5.5088      2.00000
     14       5.5884      2.00000
     15       6.0682      2.00000
     16       6.1727      2.00000
     17      11.8026      0.00000
     18      11.8348      0.00000
     19      13.2705      0.00000
     20      13.6300      0.00000
     21      15.9814      0.00000
     22      16.2602      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9357      2.00000
      2      -9.7305      2.00000
      3      -8.6055      2.00000
      4      -5.9398      2.00000
      5      -2.8696      2.00000
      6      -2.0714      2.00000
      7      -1.9902      2.00000
      8      -0.7350      2.00000
      9       2.2736      2.00000
     10       3.5237      2.00000
     11       4.6090      2.00000
     12       4.7301      2.00000
     13       5.0379      2.00000
     14       6.0429      2.00000
     15       7.1272      2.00000
     16       8.7630      2.00000
     17      12.1635      0.00000
     18      12.5554      0.00000
     19      13.4051      0.00000
     20      15.4756      0.00000
     21      16.2617      0.00000
     22      17.7830      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5513      2.00000
      2      -8.9327      2.00000
      3      -8.0104      2.00000
      4      -7.1900      2.00000
      5      -2.1794      2.00000
      6      -1.7552      2.00000
      7      -0.8739      2.00000
      8      -0.6225      2.00000
      9       1.2416      2.00000
     10       1.9812      2.00000
     11       2.3469      2.00000
     12       4.6028      2.00000
     13       4.8731      2.00000
     14       8.5015      2.00000
     15       8.6290      2.00000
     16       8.8566      2.00000
     17      12.0131      0.00000
     18      12.1580      0.00000
     19      12.9988      0.00000
     20      15.5110      0.00000
     21      17.3842      0.00000
     22      19.3464      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.4683      2.00000
      2      -8.7482      2.00000
      3      -7.5010      2.00000
      4      -6.4797      2.00000
      5      -2.5447      2.00000
      6      -2.4132      2.00000
      7       0.0260      2.00000
      8       1.1213      2.00000
      9       1.6198      2.00000
     10       1.7378      2.00000
     11       1.7497      2.00000
     12       5.2712      2.00000
     13       5.3761      2.00000
     14       5.9977      2.00000
     15       8.3275      2.00000
     16       8.9587      1.99998
     17      11.2555      0.00000
     18      12.1281      0.00000
     19      12.8066      0.00000
     20      13.4113      0.00000
     21      15.9980      0.00000
     22      17.8750      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.5023      2.00000
      2      -9.2472      2.00000
      3      -6.6652      2.00000
      4      -5.2759      2.00000
      5      -4.2890      2.00000
      6      -3.4830      2.00000
      7      -0.8787      2.00000
      8       0.7336      2.00000
      9       3.0647      2.00000
     10       3.9451      2.00000
     11       4.4181      2.00000
     12       4.6504      2.00000
     13       5.3630      2.00000
     14       5.5698      2.00000
     15       6.9620      2.00000
     16       7.0734      2.00000
     17      10.0431      0.00000
     18      12.5313      0.00000
     19      12.7337      0.00000
     20      15.0250      0.00000
     21      15.5806      0.00000
     22      18.7044      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0572      2.00000
      2      -8.2068      2.00000
      3      -7.8279      2.00000
      4      -6.7321      2.00000
      5      -3.4526      2.00000
      6      -2.3045      2.00000
      7      -1.8507      2.00000
      8      -0.6550      2.00000
      9       2.4569      2.00000
     10       3.1753      2.00000
     11       3.8634      2.00000
     12       3.9625      2.00000
     13       4.9165      2.00000
     14       7.3576      2.00000
     15       8.4342      2.00000
     16       8.6053      2.00000
     17      11.2332      0.00000
     18      13.5930      0.00000
     19      14.2199      0.00000
     20      14.8847      0.00000
     21      14.9255      0.00000
     22      20.8604      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5777      2.00000
      2      -9.1854      2.00000
      3      -9.0826      2.00000
      4      -7.5708      2.00000
      5      -1.3263      2.00000
      6      -1.3031      2.00000
      7      -1.2548      2.00000
      8       0.0787      2.00000
      9       1.5845      2.00000
     10       2.2941      2.00000
     11       2.5861      2.00000
     12       3.7980      2.00000
     13       5.6601      2.00000
     14       6.1522      2.00000
     15       6.8474      2.00000
     16       9.0643      1.99373
     17      12.9233      0.00000
     18      13.3534      0.00000
     19      13.7046      0.00000
     20      14.3658      0.00000
     21      17.0306      0.00000
     22      19.7529      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8159      2.00000
      2      -9.6946      2.00000
      3      -7.3412      2.00000
      4      -7.1953      2.00000
      5      -2.3483      2.00000
      6      -2.1135      2.00000
      7       0.5167      2.00000
      8       2.1356      2.00000
      9       2.6346      2.00000
     10       2.6499      2.00000
     11       2.8659      2.00000
     12       3.1352      2.00000
     13       4.6420      2.00000
     14       5.8390      2.00000
     15       6.5510      2.00000
     16       7.9721      2.00000
     17      10.5524      0.00000
     18      11.5961      0.00000
     19      13.0264      0.00000
     20      14.2780      0.00000
     21      17.6350      0.00000
     22      19.0507      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.4644      2.00000
      2      -7.3196      2.00000
      3      -6.8759      2.00000
      4      -5.2302      2.00000
      5      -3.9282      2.00000
      6      -3.7965      2.00000
      7      -2.1791      2.00000
      8       1.2767      2.00000
      9       3.1412      2.00000
     10       3.1720      2.00000
     11       5.1557      2.00000
     12       5.1814      2.00000
     13       5.5118      2.00000
     14       6.7798      2.00000
     15       7.9675      2.00000
     16       8.4784      2.00000
     17       8.4927      2.00000
     18      10.7799      0.00000
     19      11.1872      0.00000
     20      13.4015      0.00000
     21      13.5990      0.00000
     22      18.1325      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6502      2.00000
      2      -8.0032      2.00000
      3      -7.6260      2.00000
      4      -6.9046      2.00000
      5      -3.1831      2.00000
      6      -1.5543      2.00000
      7      -1.2737      2.00000
      8       1.1256      2.00000
      9       1.4901      2.00000
     10       1.8080      2.00000
     11       4.0547      2.00000
     12       4.8591      2.00000
     13       5.3824      2.00000
     14       6.7084      2.00000
     15       7.6924      2.00000
     16       9.1906      1.65627
     17      10.6797      0.00000
     18      12.0747      0.00000
     19      12.8743      0.00000
     20      13.4940      0.00000
     21      13.5566      0.00000
     22      18.5387      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5286      2.00000
      2      -9.7451      2.00000
      3      -8.0113      2.00000
      4      -7.4337      2.00000
      5      -1.1085      2.00000
      6      -0.1642      2.00000
      7       0.2660      2.00000
      8       0.7128      2.00000
      9       1.4383      2.00000
     10       1.6269      2.00000
     11       2.7995      2.00000
     12       3.7550      2.00000
     13       4.4073      2.00000
     14       6.1152      2.00000
     15       6.6451      2.00000
     16       8.9820      1.99990
     17      11.4838      0.00000
     18      12.4752      0.00000
     19      12.8246      0.00000
     20      13.9431      0.00000
     21      14.9472      0.00000
     22      17.0624      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0818      2.00000
      2      -7.7387      2.00000
      3      -7.5049      2.00000
      4      -7.0664      2.00000
      5      -2.1897      2.00000
      6      -2.1895      2.00000
      7      -1.0121      2.00000
      8       1.0914      2.00000
      9       3.1149      2.00000
     10       3.3980      2.00000
     11       4.2922      2.00000
     12       5.2732      2.00000
     13       5.3820      2.00000
     14       5.8232      2.00000
     15       5.9980      2.00000
     16       8.1572      2.00000
     17       8.9373      1.99999
     18      10.5399      0.00000
     19      11.3735      0.00000
     20      12.6488      0.00000
     21      15.5317      0.00000
     22      17.4694      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.6375      2.00000
      2      -8.6724      2.00000
      3      -7.7951      2.00000
      4      -5.9449      2.00000
      5      -3.0175      2.00000
      6      -1.5516      2.00000
      7      -0.9408      2.00000
      8       0.4571      2.00000
      9       2.1501      2.00000
     10       3.2135      2.00000
     11       3.3389      2.00000
     12       4.5022      2.00000
     13       4.9774      2.00000
     14       5.2402      2.00000
     15       6.6928      2.00000
     16       9.3522      0.18075
     17      12.1554      0.00000
     18      12.1753      0.00000
     19      13.2668      0.00000
     20      13.8542      0.00000
     21      16.0329      0.00000
     22      16.5701      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9872      2.00000
      2      -9.2523      2.00000
      3      -6.9274      2.00000
      4      -6.6200      2.00000
      5      -3.8237      2.00000
      6      -2.9475      2.00000
      7      -1.6212      2.00000
      8       1.2518      2.00000
      9       2.1813      2.00000
     10       3.7245      2.00000
     11       4.3481      2.00000
     12       5.2811      2.00000
     13       5.6182      2.00000
     14       5.8336      2.00000
     15       6.6575      2.00000
     16       7.3461      2.00000
     17      11.9500      0.00000
     18      12.4320      0.00000
     19      14.8421      0.00000
     20      15.3258      0.00000
     21      15.5344      0.00000
     22      16.4656      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0452      2.00000
      2      -9.4637      2.00000
      3      -9.3490      2.00000
      4      -5.3275      2.00000
      5      -2.5298      2.00000
      6      -2.0258      2.00000
      7      -1.1561      2.00000
      8      -0.8598      2.00000
      9       2.1978      2.00000
     10       2.8003      2.00000
     11       3.4853      2.00000
     12       4.8687      2.00000
     13       5.1073      2.00000
     14       6.2632      2.00000
     15       7.7865      2.00000
     16       9.1411      1.90054
     17      10.9248      0.00000
     18      11.4891      0.00000
     19      14.5868      0.00000
     20      16.3875      0.00000
     21      17.2618      0.00000
     22      17.4926      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1242      2.00000
      2      -9.8810      2.00000
      3      -7.3337      2.00000
      4      -6.2182      2.00000
      5      -1.4819      2.00000
      6      -0.5400      2.00000
      7      -0.0722      2.00000
      8       0.2093      2.00000
      9       0.4798      2.00000
     10       1.3578      2.00000
     11       1.6903      2.00000
     12       4.2216      2.00000
     13       6.2433      2.00000
     14       7.0454      2.00000
     15       7.9877      2.00000
     16       8.1582      2.00000
     17      10.9810      0.00000
     18      11.2886      0.00000
     19      12.6711      0.00000
     20      14.8365      0.00000
     21      18.1335      0.00000
     22      19.1918      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.6740      2.00000
      2      -9.0764      2.00000
      3      -7.5584      2.00000
      4      -7.3333      2.00000
      5      -3.0767      2.00000
      6      -1.8700      2.00000
      7      -1.4541      2.00000
      8       1.0286      2.00000
      9       2.0987      2.00000
     10       2.5960      2.00000
     11       3.0350      2.00000
     12       3.0657      2.00000
     13       6.4263      2.00000
     14       8.0466      2.00000
     15       8.3383      2.00000
     16       8.8953      2.00000
     17      11.2218      0.00000
     18      11.5067      0.00000
     19      11.9398      0.00000
     20      14.8129      0.00000
     21      15.9521      0.00000
     22      18.5587      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8732      2.00000
      2      -9.8223      2.00000
      3      -7.1274      2.00000
      4      -5.5240      2.00000
      5      -4.9931      2.00000
      6      -3.2581      2.00000
      7      -2.8577      2.00000
      8      -1.9306      2.00000
      9       4.2112      2.00000
     10       4.3895      2.00000
     11       5.2264      2.00000
     12       6.0039      2.00000
     13       6.7872      2.00000
     14       6.8047      2.00000
     15       7.0446      2.00000
     16       7.7626      2.00000
     17      10.6113      0.00000
     18      11.8666      0.00000
     19      13.9087      0.00000
     20      14.5066      0.00000
     21      17.4868      0.00000
     22      18.5476      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8526      2.00000
      2      -9.1234      2.00000
      3      -8.6198      2.00000
      4      -5.7576      2.00000
      5      -3.0791      2.00000
      6      -3.0730      2.00000
      7      -3.0236      2.00000
      8      -1.9534      2.00000
      9       2.7854      2.00000
     10       3.4334      2.00000
     11       3.7817      2.00000
     12       5.7047      2.00000
     13       7.2150      2.00000
     14       8.2514      2.00000
     15       8.3205      2.00000
     16       8.3774      2.00000
     17      10.6243      0.00000
     18      11.4154      0.00000
     19      13.1160      0.00000
     20      16.3767      0.00000
     21      17.1824      0.00000
     22      19.5095      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.4473      2.00000
      2      -9.1177      2.00000
      3      -7.9442      2.00000
      4      -7.6132      2.00000
      5      -1.5092      2.00000
      6      -1.4245      2.00000
      7      -0.1283      2.00000
      8       0.1210      2.00000
      9       0.7614      2.00000
     10       0.9615      2.00000
     11       1.3854      2.00000
     12       4.8569      2.00000
     13       5.8573      2.00000
     14       8.6129      2.00000
     15       9.3105      0.45360
     16       9.5586      0.00002
     17      10.5629      0.00000
     18      11.2356      0.00000
     19      11.8407      0.00000
     20      14.4483      0.00000
     21      19.0321      0.00000
     22      19.2267      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.6178      2.00000
      2      -8.9472      2.00000
      3      -8.5726      2.00000
      4      -6.2424      2.00000
      5      -2.7140      2.00000
      6      -1.8926      2.00000
      7      -1.4990      2.00000
      8      -0.9000      2.00000
      9       2.2057      2.00000
     10       2.6448      2.00000
     11       3.3709      2.00000
     12       5.4173      2.00000
     13       6.9495      2.00000
     14       7.4917      2.00000
     15       7.6478      2.00000
     16       8.5326      2.00000
     17       8.8785      2.00000
     18      11.0797      0.00000
     19      13.1249      0.00000
     20      15.7977      0.00000
     21      17.5301      0.00000
     22      19.3843      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.7035      2.00000
      2      -8.6640      2.00000
      3      -7.2516      2.00000
      4      -5.1485      2.00000
      5      -5.0523      2.00000
      6      -3.3147      2.00000
      7      -3.1144      2.00000
      8      -2.4748      2.00000
      9       4.5031      2.00000
     10       4.6356      2.00000
     11       4.7749      2.00000
     12       5.9297      2.00000
     13       6.1613      2.00000
     14       6.9859      2.00000
     15       8.1833      2.00000
     16       8.3381      2.00000
     17       8.5002      2.00000
     18      12.5396      0.00000
     19      15.1625      0.00000
     20      15.2233      0.00000
     21      17.2863      0.00000
     22      20.0052      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8475      2.00000
      2      -8.9961      2.00000
      3      -7.9446      2.00000
      4      -7.4201      2.00000
      5      -3.6450      2.00000
      6      -2.6580      2.00000
      7      -2.1696      2.00000
      8      -1.2483      2.00000
      9       3.4348      2.00000
     10       3.7567      2.00000
     11       4.1125      2.00000
     12       5.0649      2.00000
     13       6.3216      2.00000
     14       6.7993      2.00000
     15       7.9865      2.00000
     16       7.9935      2.00000
     17       9.9249      0.00000
     18      13.2491      0.00000
     19      14.6095      0.00000
     20      15.4172      0.00000
     21      16.2807      0.00000
     22      21.5903      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4857      2.00000
      2      -9.2192      2.00000
      3      -8.8697      2.00000
      4      -8.2721      2.00000
      5      -1.5224      2.00000
      6      -0.4741      2.00000
      7       0.2703      2.00000
      8       0.7606      2.00000
      9       1.4730      2.00000
     10       1.4954      2.00000
     11       1.9979      2.00000
     12       2.0290      2.00000
     13       6.4258      2.00000
     14       7.5403      2.00000
     15       7.6746      2.00000
     16       8.3168      2.00000
     17      11.9003      0.00000
     18      12.7740      0.00000
     19      12.8190      0.00000
     20      13.0076      0.00000
     21      18.3630      0.00000
     22      20.4169      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.5986      2.00000
      2      -9.0653      2.00000
      3      -7.5400      2.00000
      4      -5.4858      2.00000
      5      -2.5997      2.00000
      6      -2.0766      2.00000
      7      -1.9857      2.00000
      8       1.5350      2.00000
      9       1.5625      2.00000
     10       3.0493      2.00000
     11       3.5054      2.00000
     12       5.0614      2.00000
     13       5.1112      2.00000
     14       5.3516      2.00000
     15       7.9238      2.00000
     16       8.2224      2.00000
     17      10.0673      0.00000
     18      11.2637      0.00000
     19      12.9149      0.00000
     20      15.9426      0.00000
     21      16.9054      0.00000
     22      19.6371      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.2600      2.00000
      2      -8.7501      2.00000
      3      -7.2516      2.00000
      4      -6.1514      2.00000
      5      -3.9802      2.00000
      6      -2.9680      2.00000
      7      -1.4966      2.00000
      8       0.1454      2.00000
      9       1.7961      2.00000
     10       4.3398      2.00000
     11       4.8202      2.00000
     12       5.2824      2.00000
     13       5.3730      2.00000
     14       6.1703      2.00000
     15       6.6221      2.00000
     16       7.9452      2.00000
     17      10.2405      0.00000
     18      12.6261      0.00000
     19      14.6494      0.00000
     20      15.7321      0.00000
     21      17.4049      0.00000
     22      18.1374      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8611      2.00000
      2      -9.8048      2.00000
      3      -8.8516      2.00000
      4      -6.3936      2.00000
      5      -3.3573      2.00000
      6      -1.1964      2.00000
      7      -0.2459      2.00000
      8       1.0359      2.00000
      9       2.2123      2.00000
     10       2.3854      2.00000
     11       3.2410      2.00000
     12       3.7823      2.00000
     13       5.3389      2.00000
     14       5.8777      2.00000
     15       5.8855      2.00000
     16       9.1638      1.81514
     17      11.5333      0.00000
     18      13.1049      0.00000
     19      13.7908      0.00000
     20      15.7906      0.00000
     21      16.3370      0.00000
     22      18.9658      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7777      2.00000
      2      -9.9728      2.00000
      3      -7.7060      2.00000
      4      -6.9267      2.00000
      5      -0.5921      2.00000
      6      -0.5524      2.00000
      7       0.2808      2.00000
      8       0.5273      2.00000
      9       0.9350      2.00000
     10       1.6562      2.00000
     11       4.0633      2.00000
     12       4.1030      2.00000
     13       4.7449      2.00000
     14       4.7599      2.00000
     15       4.8478      2.00000
     16       9.5374      0.00008
     17      11.8282      0.00000
     18      12.4112      0.00000
     19      13.4070      0.00000
     20      13.4499      0.00000
     21      16.9488      0.00000
     22      19.2870      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
  9.535  12.663   0.001   0.019   0.013  -0.010  -0.081  -0.053
 12.663  16.815   0.002   0.025   0.017  -0.014  -0.108  -0.071
  0.001   0.002  -3.646  -0.022  -0.016   7.101   0.035   0.028
  0.019   0.025  -0.022  -3.704  -0.046   0.035   7.198   0.076
  0.013   0.017  -0.016  -0.046  -3.654   0.028   0.076   7.114
 -0.010  -0.014   7.101   0.035   0.028 -15.918  -0.055  -0.046
 -0.081  -0.108   0.035   7.198   0.076  -0.055 -16.082  -0.127
 -0.053  -0.071   0.028   0.076   7.114  -0.046  -0.127 -15.939
 total augmentation occupancy for first ion, spin component:           1
 10.592  -4.922  -0.425   1.190   0.671  -0.087   0.129   0.069
 -4.922   2.462   0.412  -0.510  -0.313   0.051  -0.066  -0.035
 -0.425   0.412   1.878   0.386   0.172   0.169   0.015   0.015
  1.190  -0.510   0.386   2.149   0.391   0.027   0.144   0.017
  0.671  -0.313   0.172   0.391   1.835   0.023   0.019   0.128
 -0.087   0.051   0.169   0.027   0.023   0.018   0.002   0.002
  0.129  -0.066   0.015   0.144   0.019   0.002   0.014   0.002
  0.069  -0.035   0.015   0.017   0.128   0.002   0.002   0.012


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


    CHARGE:  cpu time    0.0413: real time    0.0413
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1005: real time    0.1005
    STRESS:  cpu time    0.2406: real time    0.2406
    FORCOR:  cpu time    0.0216: real time    0.0216
    FORHAR:  cpu time    0.0053: real time    0.0053
    MIXING:  cpu time    0.0007: real time    0.0007
    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   123.33301   123.33301   123.33301
  Ewald    -540.06483  -387.04391  -305.55947   191.37056   336.78521   325.11576
  Hartree    61.08974    96.53934    48.36568    31.75870    80.42815    38.09919
  E(xc)    -130.71962  -130.09989  -130.46411     0.54306     0.66227     0.40518
  Local       2.07516  -182.54461  -104.01310  -178.67503  -356.37591  -255.48223
  n-local   -35.69086   -27.14050   -36.01113     2.21122    -3.21256    -5.51166
  augment    -4.73826    -4.34414    -6.95421    -0.82868    -1.07195    -2.10721
  Kinetic   608.04562   564.79480   590.20758   -21.12574    23.32489    -2.29440
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      83.32997    53.49410   178.90425    25.25409    80.54010    98.22464
  in kB    3131.99435  2010.59984  6724.19664   949.18634  3027.13591  3691.81712
  external pressure =     3955.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.543E+02 -.224E+02 0.105E+03   -.794E+02 0.134E+02 -.145E+03   0.174E+00 -.103E+02 -.438E+01   0.169E-03 -.761E-04 0.373E-03
   -.543E+02 0.224E+02 -.105E+03   0.794E+02 -.134E+02 0.145E+03   -.174E+00 0.103E+02 0.438E+01   -.169E-03 0.761E-04 -.373E-03
   0.543E+02 -.224E+02 0.105E+03   -.794E+02 0.134E+02 -.145E+03   0.174E+00 -.103E+02 -.438E+01   0.169E-03 -.761E-04 0.373E-03
   -.543E+02 0.224E+02 -.105E+03   0.794E+02 -.134E+02 0.145E+03   -.174E+00 0.103E+02 0.438E+01   -.169E-03 0.761E-04 -.373E-03
   0.543E+02 -.224E+02 0.105E+03   -.794E+02 0.134E+02 -.145E+03   0.174E+00 -.103E+02 -.438E+01   0.169E-03 -.761E-04 0.373E-03
   -.543E+02 0.224E+02 -.105E+03   0.794E+02 -.134E+02 0.145E+03   -.174E+00 0.103E+02 0.438E+01   -.169E-03 0.761E-04 -.373E-03
   0.543E+02 -.224E+02 0.105E+03   -.794E+02 0.134E+02 -.145E+03   0.174E+00 -.103E+02 -.438E+01   0.169E-03 -.761E-04 0.373E-03
   -.543E+02 0.224E+02 -.105E+03   0.794E+02 -.134E+02 0.145E+03   -.174E+00 0.103E+02 0.438E+01   -.169E-03 0.761E-04 -.373E-03
 -----------------------------------------------------------------------------------------------
   -.258E-11 0.255E-11 -.154E-11   -.284E-13 0.888E-14 -.284E-13   0.472E-15 0.000E+00 -.178E-14   -.125E-14 0.220E-13 -.213E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.17584     -1.05065      1.70330       -24.886222    -19.270963    -44.896216
      2.65987     -0.80281      2.50668        24.886222     19.270963     44.896216
      2.68145     -0.47941     -0.66429       -24.886222    -19.270963    -44.896216
      3.16548     -0.23157      0.13910        24.886222     19.270963     44.896216
      1.41902     -2.60299      0.60467       -24.886222    -19.270963    -44.896216
      1.90305     -2.35514      1.40805        24.886222     19.270963     44.896216
      3.95940     -2.38069      1.30756       -24.886222    -19.270963    -44.896216
      4.44343     -2.13285      2.11094        24.886222     19.270963     44.896216
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -22.21141719 eV

  energy  without entropy=      -22.20700973  energy(sigma->0) =      -22.20921346
 
 d Force =-0.4373003E+02[-0.905E+02, 0.303E+01]  d Energy =-0.2545472E+02-0.183E+02
 d Force =-0.2044875E+03[-0.300E+03,-0.109E+03]  d Ewald  =-0.1834977E+03-0.210E+02


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


    POTLOK:  cpu time    0.0222: real time    0.0222


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




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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0208: real time    0.0208
     LOOP+:  cpu time    5.8221: real time    5.8314


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


    POTLOK:  cpu time    0.0204: real time    0.0205
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4653: real time    0.4653
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0460: real time    0.0460
    MIXING:  cpu time    0.0007: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5348: real time    0.5348

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2968024E+02  (-0.1135985E+03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.5650800 magnetization 

 Broyden mixing:
  rms(total) = 0.25099E+01    rms(broyden)= 0.25098E+01
  rms(prec ) = 0.42408E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1412.59323852
  -Hartree energ DENC   =      -132.30511916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.03711197
  PAW double counting   =      5392.27795302    -5399.47685975
  entropy T*S    EENTRO =        -0.01305863
  eigenvalues    EBANDS =        83.64623727
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -51.89166000 eV

  energy without entropy =      -51.87860136  energy(sigma->0) =      -51.88513068


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0236: real time    0.0236
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6749: real time    0.6749
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7624: real time    0.7624

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) : 0.2791643E+01  (-0.4281577E+01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6111195 magnetization 

 Broyden mixing:
  rms(total) = 0.12886E+01    rms(broyden)= 0.12885E+01
  rms(prec ) = 0.19867E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7301
  0.7301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1412.59323852
  -Hartree energ DENC   =      -107.37659152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.22708551
  PAW double counting   =      6619.09654033    -6625.32216126
  entropy T*S    EENTRO =        -0.01739833
  eigenvalues    EBANDS =        62.35043282
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.10001717 eV

  energy without entropy =      -49.08261884  energy(sigma->0) =      -49.09131800


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6963: real time    0.6963
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7892: real time    0.7893

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1096984E+01  (-0.1849795E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6485340 magnetization 

 Broyden mixing:
  rms(total) = 0.82625E+00    rms(broyden)= 0.82625E+00
  rms(prec ) = 0.10486E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3887
  1.3887  1.3887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1412.59323852
  -Hartree energ DENC   =      -101.33826011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.79761629
  PAW double counting   =      5131.32022505    -5137.20543924
  entropy T*S    EENTRO =        -0.01946447
  eigenvalues    EBANDS =        57.50021389
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.00303330 eV

  energy without entropy =      -47.98356883  energy(sigma->0) =      -47.99330106


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6328: real time    0.6328
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7101: real time    0.7101

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.2336100E+00  (-0.3643374E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6635691 magnetization 

 Broyden mixing:
  rms(total) = 0.22914E+00    rms(broyden)= 0.22914E+00
  rms(prec ) = 0.27015E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5106
  2.1753  1.0275  1.3289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1412.59323852
  -Hartree energ DENC   =      -100.45876112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.73675152
  PAW double counting   =      3689.30759576    -3694.94811685
  entropy T*S    EENTRO =        -0.01726273
  eigenvalues    EBANDS =        56.66829480
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.76942332 eV

  energy without entropy =      -47.75216059  energy(sigma->0) =      -47.76079195


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0220: real time    0.0220
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4976: real time    0.4976
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5650: real time    0.5650

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) : 0.4944817E-02  (-0.5019369E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6646490 magnetization 

 Broyden mixing:
  rms(total) = 0.38478E-01    rms(broyden)= 0.38476E-01
  rms(prec ) = 0.48027E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5176
  2.3901  1.5443  1.0104  1.1256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1412.59323852
  -Hartree energ DENC   =      -100.66002723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.74826805
  PAW double counting   =      3217.77443821    -3223.32119843
  entropy T*S    EENTRO =        -0.01657079
  eigenvalues    EBANDS =        56.76853639
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.76447850 eV

  energy without entropy =      -47.74790771  energy(sigma->0) =      -47.75619310


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4587: real time    0.4587
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5250: real time    0.5250

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1640238E-03  (-0.1268321E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6647929 magnetization 

 Broyden mixing:
  rms(total) = 0.70494E-02    rms(broyden)= 0.70481E-02
  rms(prec ) = 0.10597E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5847
  2.5814  1.9874  1.3341  1.0102  1.0102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1412.59323852
  -Hartree energ DENC   =      -100.64982982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.74443187
  PAW double counting   =      3139.53049639    -3145.05692581
  entropy T*S    EENTRO =        -0.01648674
  eigenvalues    EBANDS =        56.74159629
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.76464253 eV

  energy without entropy =      -47.74815578  energy(sigma->0) =      -47.75639915


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4955: real time    0.4956
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5754: real time    0.5754

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) : 0.6226064E-05  (-0.7306852E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6649838 magnetization 

 Broyden mixing:
  rms(total) = 0.31070E-02    rms(broyden)= 0.31067E-02
  rms(prec ) = 0.36059E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7052
  2.6719  2.3491  0.9958  1.0554  1.2716  1.8873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1412.59323852
  -Hartree energ DENC   =      -100.59722367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.73978717
  PAW double counting   =      3131.77897160    -3137.30129145
  entropy T*S    EENTRO =        -0.01644575
  eigenvalues    EBANDS =        56.68949050
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.76463630 eV

  energy without entropy =      -47.74819055  energy(sigma->0) =      -47.75641343


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0023: real time    0.0022
     EDDAV:  cpu time    0.5312: real time    0.5312
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5586: real time    0.5677

 eigenvalue-minimisations  :  1412
 total energy-change (2. order) :-0.5644597E-07  (-0.5859224E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6649838 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1412.59323852
  -Hartree energ DENC   =      -100.58374179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.73849972
  PAW double counting   =      3136.97843424    -3142.50132960
  entropy T*S    EENTRO =        -0.01644408
  eigenvalues    EBANDS =        56.67786986
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.76463636 eV

  energy without entropy =      -47.74819227  energy(sigma->0) =      -47.75641431


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.0112       2 -45.0112       3 -45.0112       4 -45.0112       5 -45.0112
       6 -45.0112       7 -45.0112       8 -45.0112
 
 
 
 E-fermi :  10.7187     XC(G=0): -13.7974     alpha+bet :-18.8091

 Fermi energy:        10.7186811654

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7833      2.00000
      2      -6.4011      2.00000
      3      -3.8444      2.00000
      4      -3.6773      2.00000
      5      -2.2308      2.00000
      6      -1.4420      2.00000
      7      -0.7899      2.00000
      8       2.3532      2.00000
      9       4.0345      2.00000
     10       4.5346      2.00000
     11       6.2801      2.00000
     12       7.9397      2.00000
     13       8.0469      2.00000
     14       8.7095      2.00000
     15       9.1834      2.00000
     16       9.2643      2.00000
     17      10.1118      2.00000
     18      10.6292      1.79425
     19      11.1731      0.00000
     20      11.2263      0.00000
     21      16.7449      0.00000
     22      17.4320      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5624      2.00000
      2      -7.5325      2.00000
      3      -7.0115      2.00000
      4      -3.6149      2.00000
      5      -1.2095      2.00000
      6      -0.4983      2.00000
      7       1.2646      2.00000
      8       3.7988      2.00000
      9       3.9132      2.00000
     10       4.0450      2.00000
     11       4.8601      2.00000
     12       7.0895      2.00000
     13       7.6919      2.00000
     14       7.8395      2.00000
     15       8.4506      2.00000
     16       9.1466      2.00000
     17      10.7870      0.33424
     18      11.4677      0.00000
     19      12.1259      0.00000
     20      13.1496      0.00000
     21      17.4568      0.00000
     22      17.6622      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2408      2.00000
      2      -8.1319      2.00000
      3      -6.8743      2.00000
      4      -4.4066      2.00000
      5      -0.6875      2.00000
      6       0.9994      2.00000
      7       2.0579      2.00000
      8       2.6814      2.00000
      9       3.9381      2.00000
     10       4.4811      2.00000
     11       4.5353      2.00000
     12       5.8543      2.00000
     13       6.7572      2.00000
     14       7.4655      2.00000
     15       7.9646      2.00000
     16       9.2022      2.00000
     17      11.0526      0.00000
     18      13.4074      0.00000
     19      13.6154      0.00000
     20      13.7806      0.00000
     21      15.8158      0.00000
     22      16.8479      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6801      2.00000
      2      -5.8111      2.00000
      3      -5.3114      2.00000
      4      -4.8906      2.00000
      5      -0.5684      2.00000
      6      -0.2570      2.00000
      7       0.5850      2.00000
      8       2.1744      2.00000
      9       2.6963      2.00000
     10       3.0627      2.00000
     11       6.4925      2.00000
     12       6.8741      2.00000
     13       8.0957      2.00000
     14       8.3750      2.00000
     15       8.3841      2.00000
     16      10.4034      1.99999
     17      10.8273      0.12447
     18      11.7279      0.00000
     19      11.8230      0.00000
     20      12.6670      0.00000
     21      14.5535      0.00000
     22      17.1508      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5435      2.00000
      2      -8.7474      2.00000
      3      -3.9229      2.00000
      4      -2.7730      2.00000
      5      -2.5417      2.00000
      6      -1.8378      2.00000
      7      -0.3107      2.00000
      8       3.0288      2.00000
      9       3.7987      2.00000
     10       5.4412      2.00000
     11       5.5038      2.00000
     12       6.0983      2.00000
     13       6.2196      2.00000
     14       6.9521      2.00000
     15      10.2412      2.00000
     16      10.6178      1.84651
     17      11.0876      0.00000
     18      12.0994      0.00000
     19      12.7505      0.00000
     20      15.1091      0.00000
     21      16.8717      0.00000
     22      17.2085      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0866      2.00000
      2      -8.6845      2.00000
      3      -7.3139      2.00000
      4      -3.5692      2.00000
      5      -1.5319      2.00000
      6      -0.0946      2.00000
      7       0.4961      2.00000
      8       0.6711      2.00000
      9       2.3761      2.00000
     10       4.4189      2.00000
     11       6.4413      2.00000
     12       7.4426      2.00000
     13       8.0644      2.00000
     14       8.5804      2.00000
     15      10.1704      2.00000
     16      10.6957      1.25466
     17      11.2315      0.00000
     18      12.2584      0.00000
     19      13.4907      0.00000
     20      15.1384      0.00000
     21      17.1079      0.00000
     22      17.5320      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6649      2.00000
      2      -7.5720      2.00000
      3      -6.7267      2.00000
      4      -5.6977      2.00000
      5      -1.4030      2.00000
      6      -0.5757      2.00000
      7       1.0331      2.00000
      8       3.3122      2.00000
      9       3.8568      2.00000
     10       3.9964      2.00000
     11       4.0796      2.00000
     12       5.2404      2.00000
     13       6.7179      2.00000
     14      10.4896      1.99880
     15      10.5548      1.97950
     16      10.8528      0.05794
     17      11.3690      0.00000
     18      12.9878      0.00000
     19      14.6870      0.00000
     20      15.1958      0.00000
     21      17.0768      0.00000
     22      18.1204      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7572      2.00000
      2      -7.6875      2.00000
      3      -5.5694      2.00000
      4      -4.5085      2.00000
      5      -0.3248      2.00000
      6      -0.0183      2.00000
      7       1.2031      2.00000
      8       1.4709      2.00000
      9       1.8381      2.00000
     10       3.8400      2.00000
     11       4.3902      2.00000
     12       7.2310      2.00000
     13       7.8506      2.00000
     14       8.5209      2.00000
     15       9.4462      2.00000
     16       9.7065      2.00000
     17      10.2190      2.00000
     18      14.2397      0.00000
     19      14.6851      0.00000
     20      14.8498      0.00000
     21      15.9277      0.00000
     22      16.5951      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7979      2.00000
      2      -8.3110      2.00000
      3      -3.8012      2.00000
      4      -3.2216      2.00000
      5      -2.4311      2.00000
      6      -1.4696      2.00000
      7       0.2125      2.00000
      8       1.4826      2.00000
      9       4.1602      2.00000
     10       4.2235      2.00000
     11       4.9038      2.00000
     12       5.1802      2.00000
     13       8.1360      2.00000
     14       8.8873      2.00000
     15       9.9093      2.00000
     16      10.5536      1.98045
     17      10.5697      1.96485
     18      12.8322      0.00000
     19      13.9504      0.00000
     20      14.0386      0.00000
     21      16.0050      0.00000
     22      18.2039      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.2683      2.00000
      2      -7.0147      2.00000
      3      -6.1743      2.00000
      4      -5.0571      2.00000
      5      -1.4562      2.00000
      6      -1.0734      2.00000
      7       0.2934      2.00000
      8       1.5401      2.00000
      9       2.4076      2.00000
     10       3.0840      2.00000
     11       5.7041      2.00000
     12       7.8226      2.00000
     13       8.3103      2.00000
     14       9.4464      2.00000
     15      10.5869      1.93770
     16      11.2875      0.00000
     17      12.1151      0.00000
     18      13.3660      0.00000
     19      14.0391      0.00000
     20      14.3707      0.00000
     21      15.6498      0.00000
     22      19.4128      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5097      2.00000
      2      -8.0512      2.00000
      3      -8.0363      2.00000
      4      -6.0042      2.00000
      5      -0.4839      2.00000
      6       0.3600      2.00000
      7       1.7073      2.00000
      8       2.8507      2.00000
      9       3.0224      2.00000
     10       4.3663      2.00000
     11       4.3727      2.00000
     12       5.2736      2.00000
     13       7.8794      2.00000
     14       8.2374      2.00000
     15       8.8805      2.00000
     16      11.5765      0.00000
     17      11.9705      0.00000
     18      13.2913      0.00000
     19      13.7341      0.00000
     20      13.9610      0.00000
     21      16.1005      0.00000
     22      18.7570      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0383      2.00000
      2      -8.7668      2.00000
      3      -5.6949      2.00000
      4      -5.2882      2.00000
      5       0.2531      2.00000
      6       0.7287      2.00000
      7       2.0474      2.00000
      8       2.4913      2.00000
      9       3.4418      2.00000
     10       3.5011      2.00000
     11       4.8052      2.00000
     12       5.8801      2.00000
     13       7.0407      2.00000
     14       7.1598      2.00000
     15       8.0808      2.00000
     16      10.3788      2.00000
     17      11.3530      0.00000
     18      11.4582      0.00000
     19      12.5296      0.00000
     20      13.6924      0.00000
     21      17.4689      0.00000
     22      18.6017      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8663      2.00000
      2      -5.9855      2.00000
      3      -4.1330      2.00000
      4      -3.1096      2.00000
      5      -2.6085      2.00000
      6      -1.2942      2.00000
      7      -1.1424      2.00000
      8       2.6409      2.00000
      9       3.7484      2.00000
     10       4.3788      2.00000
     11       4.6471      2.00000
     12       7.4733      2.00000
     13       7.5053      2.00000
     14       9.4683      2.00000
     15       9.6990      2.00000
     16      10.1487      2.00000
     17      10.5997      1.90763
     18      11.3972      0.00000
     19      11.5965      0.00000
     20      12.4519      0.00000
     21      15.0145      0.00000
     22      17.3541      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9673      2.00000
      2      -6.7159      2.00000
      3      -6.2123      2.00000
      4      -4.6377      2.00000
      5      -1.2381      2.00000
      6      -0.2342      2.00000
      7       1.9605      2.00000
      8       2.0010      2.00000
      9       2.0252      2.00000
     10       3.4582      2.00000
     11       5.4415      2.00000
     12       7.8535      2.00000
     13       8.3246      2.00000
     14       8.4946      2.00000
     15       9.3395      2.00000
     16       9.7764      2.00000
     17      10.5814      1.94773
     18      11.5650      0.00000
     19      12.7366      0.00000
     20      14.2290      0.00000
     21      15.7147      0.00000
     22      17.5872      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.6785      2.00000
      2      -8.8021      2.00000
      3      -6.4763      2.00000
      4      -5.8309      2.00000
      5       0.9218      2.00000
      6       2.0265      2.00000
      7       2.9174      2.00000
      8       2.9626      2.00000
      9       3.4094      2.00000
     10       4.9176      2.00000
     11       4.9901      2.00000
     12       5.0071      2.00000
     13       5.1844      2.00000
     14       6.7173      2.00000
     15       7.5824      2.00000
     16      10.2868      2.00000
     17      10.6932      1.28165
     18      12.2595      0.00000
     19      12.5456      0.00000
     20      13.1588      0.00000
     21      15.5513      0.00000
     22      18.8384      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4330      2.00000
      2      -6.1692      2.00000
      3      -5.8819      2.00000
      4      -5.5765      2.00000
      5       0.1028      2.00000
      6       0.1295      2.00000
      7       1.1955      2.00000
      8       3.2927      2.00000
      9       4.5086      2.00000
     10       5.2578      2.00000
     11       5.6019      2.00000
     12       6.0009      2.00000
     13       7.0703      2.00000
     14       7.4053      2.00000
     15       7.8147      2.00000
     16       8.2596      2.00000
     17       9.7311      2.00000
     18      10.3731      2.00000
     19      11.3344      0.00000
     20      12.5560      0.00000
     21      15.0885      0.00000
     22      18.7210      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9221      2.00000
      2      -7.2148      2.00000
      3      -6.4846      2.00000
      4      -3.8653      2.00000
      5      -0.8419      2.00000
      6      -0.3473      2.00000
      7       1.2302      2.00000
      8       2.2397      2.00000
      9       2.5957      2.00000
     10       4.7306      2.00000
     11       4.9397      2.00000
     12       6.9282      2.00000
     13       7.3526      2.00000
     14       8.7872      2.00000
     15       9.2161      2.00000
     16      10.6475      1.68619
     17      10.9611      0.00061
     18      11.3996      0.00000
     19      12.3789      0.00000
     20      12.5888      0.00000
     21      16.4245      0.00000
     22      18.6869      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2554      2.00000
      2      -8.1817      2.00000
      3      -5.1109      2.00000
      4      -4.4470      2.00000
      5      -1.8080      2.00000
      6      -1.2475      2.00000
      7      -0.7245      2.00000
      8       2.4603      2.00000
      9       3.8620      2.00000
     10       5.0833      2.00000
     11       5.8577      2.00000
     12       6.8112      2.00000
     13       7.3406      2.00000
     14       8.0475      2.00000
     15      10.5231      1.99432
     16      10.8287      0.11981
     17      10.9055      0.00824
     18      13.3564      0.00000
     19      13.5987      0.00000
     20      14.0695      0.00000
     21      16.5069      0.00000
     22      17.5666      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0259      2.00000
      2      -8.4190      2.00000
      3      -8.3121      2.00000
      4      -2.5533      2.00000
      5      -0.8038      2.00000
      6      -0.5495      2.00000
      7       0.2468      2.00000
      8       0.8275      2.00000
      9       3.1839      2.00000
     10       4.9628      2.00000
     11       5.6616      2.00000
     12       6.8992      2.00000
     13       8.3496      2.00000
     14       8.6106      2.00000
     15       8.9372      2.00000
     16       9.8253      2.00000
     17      10.4746      1.99944
     18      14.3760      0.00000
     19      14.4263      0.00000
     20      14.9451      0.00000
     21      15.7867      0.00000
     22      17.8090      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2792      2.00000
      2      -8.7431      2.00000
      3      -5.9275      2.00000
      4      -4.4091      2.00000
      5      -0.2033      2.00000
      6       0.8127      2.00000
      7       0.9659      2.00000
      8       2.7845      2.00000
      9       4.0270      2.00000
     10       4.3529      2.00000
     11       4.9813      2.00000
     12       5.4501      2.00000
     13       6.1242      2.00000
     14       8.0225      2.00000
     15       8.8462      2.00000
     16      10.5899      1.93142
     17      10.7997      0.25216
     18      11.9568      0.00000
     19      13.0482      0.00000
     20      13.4970      0.00000
     21      16.7305      0.00000
     22      17.6960      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8743      2.00000
      2      -7.9195      2.00000
      3      -5.8314      2.00000
      4      -5.6542      2.00000
      5      -1.6491      2.00000
      6      -1.0494      2.00000
      7       1.1079      2.00000
      8       1.9768      2.00000
      9       3.3730      2.00000
     10       3.9304      2.00000
     11       6.4148      2.00000
     12       7.5368      2.00000
     13       8.5130      2.00000
     14       8.8875      2.00000
     15       9.6565      2.00000
     16       9.7059      2.00000
     17      11.8848      0.00000
     18      12.3542      0.00000
     19      13.8072      0.00000
     20      14.9191      0.00000
     21      15.3842      0.00000
     22      18.2846      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0137      2.00000
      2      -8.7384      2.00000
      3      -5.0446      2.00000
      4      -3.6839      2.00000
      5      -3.1699      2.00000
      6      -2.8163      2.00000
      7      -1.1695      2.00000
      8      -0.7330      2.00000
      9       5.4424      2.00000
     10       5.8399      2.00000
     11       7.4421      2.00000
     12       8.7358      2.00000
     13       8.8722      2.00000
     14       9.4252      2.00000
     15      10.5923      1.92604
     16      10.7572      0.58572
     17      11.8097      0.00000
     18      12.1225      0.00000
     19      14.1637      0.00000
     20      15.0335      0.00000
     21      17.0414      0.00000
     22      18.2457      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7138      2.00000
      2      -7.8989      2.00000
      3      -7.4933      2.00000
      4      -3.6017      2.00000
      5      -2.9854      2.00000
      6      -2.4734      2.00000
      7      -0.6975      2.00000
      8       0.9783      2.00000
      9       3.6610      2.00000
     10       5.9735      2.00000
     11       7.2904      2.00000
     12       8.4219      2.00000
     13       8.4860      2.00000
     14       9.6455      2.00000
     15      10.0798      2.00000
     16      11.4524      0.00000
     17      11.6787      0.00000
     18      12.9994      0.00000
     19      14.2529      0.00000
     20      15.9639      0.00000
     21      16.6475      0.00000
     22      17.7967      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5344      2.00000
      2      -7.7939      2.00000
      3      -6.5742      2.00000
      4      -6.1765      2.00000
      5      -1.1518      2.00000
      6      -0.6595      2.00000
      7       1.0402      2.00000
      8       3.1691      2.00000
      9       4.0294      2.00000
     10       4.4960      2.00000
     11       5.3647      2.00000
     12       6.1583      2.00000
     13       6.7248      2.00000
     14       8.5553      2.00000
     15       9.4266      2.00000
     16      10.9697      0.00039
     17      12.1493      0.00000
     18      13.8223      0.00000
     19      13.8447      0.00000
     20      13.9425      0.00000
     21      17.6906      0.00000
     22      18.0851      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7249      2.00000
      2      -7.9147      2.00000
      3      -7.1569      2.00000
      4      -4.2044      2.00000
      5      -0.7671      2.00000
      6      -0.5651      2.00000
      7      -0.4324      2.00000
      8       0.9299      2.00000
      9       2.8945      2.00000
     10       6.5711      2.00000
     11       6.5763      2.00000
     12       7.2690      2.00000
     13       7.5926      2.00000
     14       8.2986      2.00000
     15       9.0057      2.00000
     16      11.4535      0.00000
     17      11.5172      0.00000
     18      12.1829      0.00000
     19      13.6620      0.00000
     20      13.7742      0.00000
     21      17.2753      0.00000
     22      19.1437      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8193      2.00000
      2      -7.5636      2.00000
      3      -5.0201      2.00000
      4      -3.8874      2.00000
      5      -2.7893      2.00000
      6      -2.4712      2.00000
      7      -2.2151      2.00000
      8      -0.8968      2.00000
      9       5.3894      2.00000
     10       6.0119      2.00000
     11       6.4790      2.00000
     12       7.4618      2.00000
     13       9.9578      2.00000
     14      10.5058      1.99739
     15      10.6334      1.77196
     16      11.9955      0.00000
     17      12.2350      0.00000
     18      12.6780      0.00000
     19      13.4594      0.00000
     20      14.8609      0.00000
     21      16.5322      0.00000
     22      18.6193      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7943      2.00000
      2      -7.9103      2.00000
      3      -6.4331      2.00000
      4      -5.8875      2.00000
      5      -2.3994      2.00000
      6      -1.5787      2.00000
      7      -1.5657      2.00000
      8       2.2538      2.00000
      9       5.3133      2.00000
     10       5.6836      2.00000
     11       7.1301      2.00000
     12       7.4408      2.00000
     13       8.2439      2.00000
     14       8.2507      2.00000
     15       9.8018      2.00000
     16      10.5703      1.96417
     17      12.6783      0.00000
     18      13.6116      0.00000
     19      14.3333      0.00000
     20      14.5304      0.00000
     21      15.5711      0.00000
     22      18.1017      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4048      2.00000
      2      -8.0738      2.00000
      3      -7.7368      2.00000
      4      -6.8568      2.00000
      5      -0.9586      2.00000
      6       1.7707      2.00000
      7       2.0954      2.00000
      8       2.3290      2.00000
      9       3.5928      2.00000
     10       4.1424      2.00000
     11       5.1506      2.00000
     12       5.9717      2.00000
     13       6.7425      2.00000
     14       8.6689      2.00000
     15       9.3403      2.00000
     16       9.6857      2.00000
     17      11.8011      0.00000
     18      12.7649      0.00000
     19      13.3066      0.00000
     20      14.2732      0.00000
     21      16.3672      0.00000
     22      19.6941      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8540      2.00000
      2      -7.7116      2.00000
      3      -6.2292      2.00000
      4      -3.3557      2.00000
      5      -1.1731      2.00000
      6       0.2208      2.00000
      7       0.5673      2.00000
      8       2.0814      2.00000
      9       3.5484      2.00000
     10       3.6277      2.00000
     11       4.8413      2.00000
     12       6.7335      2.00000
     13       7.9919      2.00000
     14       9.2726      2.00000
     15       9.7099      2.00000
     16      10.5203      1.99498
     17      10.6994      1.21489
     18      10.8369      0.09463
     19      11.3968      0.00000
     20      13.9255      0.00000
     21      16.9717      0.00000
     22      17.6651      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5170      2.00000
      2      -7.6882      2.00000
      3      -5.2373      2.00000
      4      -4.1812      2.00000
      5      -2.2061      2.00000
      6      -0.5875      2.00000
      7      -0.3681      2.00000
      8       0.7296      2.00000
      9       2.7651      2.00000
     10       5.7628      2.00000
     11       5.9369      2.00000
     12       7.1957      2.00000
     13       7.3491      2.00000
     14       9.3901      2.00000
     15      10.4705      1.99955
     16      10.8587      0.04769
     17      11.1413      0.00000
     18      12.8085      0.00000
     19      13.2737      0.00000
     20      15.1812      0.00000
     21      16.1294      0.00000
     22      17.7819      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9504      2.00000
      2      -8.8279      2.00000
      3      -7.6096      2.00000
      4      -4.2408      2.00000
      5      -1.5258      2.00000
      6       0.5993      2.00000
      7       2.0047      2.00000
      8       2.1865      2.00000
      9       3.1636      2.00000
     10       4.2927      2.00000
     11       4.6160      2.00000
     12       6.4179      2.00000
     13       7.3360      2.00000
     14       8.8607      2.00000
     15       9.2793      2.00000
     16       9.7970      2.00000
     17      11.9425      0.00000
     18      12.0448      0.00000
     19      13.9813      0.00000
     20      14.6375      0.00000
     21      15.1372      0.00000
     22      19.5947      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8816      2.00000
      2      -8.9027      2.00000
      3      -6.3799      2.00000
      4      -5.3615      2.00000
      5       0.9984      2.00000
      6       1.7603      2.00000
      7       3.0552      2.00000
      8       3.0568      2.00000
      9       3.1170      2.00000
     10       3.7980      2.00000
     11       5.1717      2.00000
     12       5.7193      2.00000
     13       6.1333      2.00000
     14       6.7083      2.00000
     15       6.7261      2.00000
     16       9.7360      2.00000
     17      12.0939      0.00000
     18      12.1418      0.00000
     19      12.3538      0.00000
     20      13.4850      0.00000
     21      14.7711      0.00000
     22      19.1580      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
  9.419  12.508  -0.003   0.002   0.001   0.013  -0.009  -0.004
 12.508  16.607  -0.004   0.003   0.001   0.018  -0.012  -0.005
 -0.003  -0.004  -3.642   0.001   0.001   7.125  -0.003  -0.003
  0.002   0.003   0.001  -3.639  -0.001  -0.003   7.122  -0.001
  0.001   0.001   0.001  -0.001  -3.641  -0.003  -0.001   7.127
  0.013   0.018   7.125  -0.003  -0.003 -16.032   0.009   0.007
 -0.009  -0.012  -0.003   7.122  -0.001   0.009 -16.031   0.005
 -0.004  -0.005  -0.003  -0.001   7.127   0.007   0.005 -16.045
 total augmentation occupancy for first ion, spin component:           1
  7.662  -3.500  -0.765   0.669   0.351  -0.121   0.106   0.054
 -3.500   1.826   0.483  -0.432  -0.235   0.064  -0.057  -0.028
 -0.765   0.483   1.797   0.118   0.111   0.145   0.004   0.012
  0.669  -0.432   0.118   1.529   0.218   0.003   0.119   0.020
  0.351  -0.235   0.111   0.218   1.246   0.012   0.021   0.100
 -0.121   0.064   0.145   0.003   0.012   0.016   0.000   0.002
  0.106  -0.057   0.004   0.119   0.021   0.000   0.012   0.003
  0.054  -0.028   0.012   0.020   0.100   0.002   0.003   0.010


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


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1450: real time    0.1450
    STRESS:  cpu time    0.3220: real time    0.3220
    FORCOR:  cpu time    0.0284: real time    0.0284
    FORHAR:  cpu time    0.0070: real time    0.0070
    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   123.33301   123.33301   123.33301
  Ewald    -566.31816  -337.34747  -508.92982    77.44203    79.86808   105.41042
  Hartree    22.66670    55.38399    22.54419    18.21224    28.10318    17.56442
  E(xc)    -122.26314  -122.08904  -122.44006     0.27130    -0.02828     0.10910
  Local      56.25487  -176.27092     5.41860   -93.30139  -102.28981  -111.48150
  n-local   -12.85985   -24.55048   -19.96008    -0.90386    -4.18033    -4.44348
  augment    -2.64670    -2.70074    -2.60427     0.02165     0.02122    -0.00739
  Kinetic   494.66344   543.07194   539.96332    -5.90034    40.98040     9.39668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.16982    58.83028    37.32490    -4.15837    42.47446    16.54825
  in kB    -269.48106  2211.16253  1402.87304  -156.29428  1596.42150   621.97325
  external pressure =     1114.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.230E+02 -.527E+02 0.506E+02   -.239E+02 0.574E+02 -.534E+02   0.268E+01 -.347E+01 0.382E+01   -.970E-03 0.173E-02 -.182E-02
   -.230E+02 0.527E+02 -.506E+02   0.239E+02 -.574E+02 0.534E+02   -.268E+01 0.347E+01 -.382E+01   0.970E-03 -.173E-02 0.182E-02
   0.230E+02 -.527E+02 0.506E+02   -.239E+02 0.574E+02 -.534E+02   0.268E+01 -.347E+01 0.382E+01   -.970E-03 0.173E-02 -.182E-02
   -.230E+02 0.527E+02 -.506E+02   0.239E+02 -.574E+02 0.534E+02   -.268E+01 0.347E+01 -.382E+01   0.970E-03 -.173E-02 0.182E-02
   0.230E+02 -.527E+02 0.506E+02   -.239E+02 0.574E+02 -.534E+02   0.268E+01 -.347E+01 0.382E+01   -.970E-03 0.173E-02 -.182E-02
   -.230E+02 0.527E+02 -.506E+02   0.239E+02 -.574E+02 0.534E+02   -.268E+01 0.347E+01 -.382E+01   0.970E-03 -.173E-02 0.182E-02
   0.230E+02 -.527E+02 0.506E+02   -.239E+02 0.574E+02 -.534E+02   0.268E+01 -.347E+01 0.382E+01   -.970E-03 0.173E-02 -.182E-02
   -.230E+02 0.527E+02 -.506E+02   0.239E+02 -.574E+02 0.534E+02   -.268E+01 0.347E+01 -.382E+01   0.970E-03 -.173E-02 0.182E-02
 -----------------------------------------------------------------------------------------------
   -.156E-11 0.932E-12 -.874E-12   -.355E-14 0.142E-13 -.711E-14   0.444E-15 0.444E-15 0.355E-14   -.654E-14 0.247E-13 -.171E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.05953     -1.03638      1.51786         1.760976      1.181853      0.946015
      2.77618     -0.81708      2.69212        -1.760976     -1.181853     -0.946015
      2.56514     -0.46514     -0.84972         1.760976      1.181853      0.946015
      3.28179     -0.24584      0.32453        -1.760976     -1.181853     -0.946015
      1.30271     -2.58871      0.41923         1.760976      1.181853      0.946015
      2.01936     -2.36941      1.59348        -1.760976     -1.181853     -0.946015
      3.84309     -2.36642      1.12213         1.760976      1.181853      0.946015
      4.55974     -2.14712      2.29638        -1.760976     -1.181853     -0.946015
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -47.76463636 eV

  energy  without entropy=      -47.74819227  energy(sigma->0) =      -47.75641431
 
 d Force = 0.4232565E+02[-0.291E+01, 0.876E+02]  d Energy = 0.2555322E+02 0.168E+02
 d Force = 0.1993407E+03[ 0.108E+03, 0.291E+03]  d Ewald  = 0.1799271E+03 0.194E+02


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


    POTLOK:  cpu time    0.0293: real time    0.0293


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




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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0272: real time    0.0272
     LOOP+:  cpu time    5.6532: real time    5.6624


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


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5948: real time    0.5948
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6856: real time    0.6857

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) : 0.1937473E+01  (-0.2601276E+02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7892257 magnetization 

 Broyden mixing:
  rms(total) = 0.75582E+00    rms(broyden)= 0.75572E+00
  rms(prec ) = 0.13752E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1344.61997280
  -Hartree energ DENC   =      -126.89410738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.23594328
  PAW double counting   =      3136.64990287    -3142.17294473
  entropy T*S    EENTRO =        -0.01104398
  eigenvalues    EBANDS =        15.44974580
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.82716312 eV

  energy without entropy =      -45.81611914  energy(sigma->0) =      -45.82164113


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5672: real time    0.5673
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6424: real time    0.6424

 eigenvalue-minimisations  :  1628
 total energy-change (2. order) : 0.3323817E+00  (-0.4390175E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8039466 magnetization 

 Broyden mixing:
  rms(total) = 0.34259E+00    rms(broyden)= 0.34258E+00
  rms(prec ) = 0.74866E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3019
  1.3019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1344.61997280
  -Hartree energ DENC   =      -134.56200776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.75500379
  PAW double counting   =      3754.28343632    -3759.98914401
  entropy T*S    EENTRO =        -0.01240383
  eigenvalues    EBANDS =        23.11499306
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.49478142 eV

  energy without entropy =      -45.48237759  energy(sigma->0) =      -45.48857950


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0214: real time    0.0214
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4434: real time    0.4434
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5099: real time    0.5099

 eigenvalue-minimisations  :  1474
 total energy-change (2. order) : 0.2992338E+00  (-0.6744210E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7865186 magnetization 

 Broyden mixing:
  rms(total) = 0.68953E-01    rms(broyden)= 0.68945E-01
  rms(prec ) = 0.11316E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4744
  0.9683  1.9805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1344.61997280
  -Hartree energ DENC   =      -143.08844886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.36853740
  PAW double counting   =      4090.01523881    -4095.99952719
  entropy T*S    EENTRO =        -0.01404842
  eigenvalues    EBANDS =        31.60735962
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.19554763 eV

  energy without entropy =      -45.18149921  energy(sigma->0) =      -45.18852342


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4835: real time    0.4835
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5496: real time    0.5496

 eigenvalue-minimisations  :  1674
 total energy-change (2. order) :-0.3897182E-02  (-0.7088680E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7829432 magnetization 

 Broyden mixing:
  rms(total) = 0.28712E-01    rms(broyden)= 0.28711E-01
  rms(prec ) = 0.47557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4252
  0.9907  1.7969  1.4879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1344.61997280
  -Hartree energ DENC   =      -143.56630687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.41447385
  PAW double counting   =      4167.45110929    -4173.45942748
  entropy T*S    EENTRO =        -0.01417017
  eigenvalues    EBANDS =        32.05953555
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.19944482 eV

  energy without entropy =      -45.18527464  energy(sigma->0) =      -45.19235973


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4810: real time    0.4810
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0473: real time    0.0473
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.5526: real time    0.5526

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) : 0.2361893E-03  (-0.1151998E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7834188 magnetization 

 Broyden mixing:
  rms(total) = 0.10600E-01    rms(broyden)= 0.10600E-01
  rms(prec ) = 0.16075E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5534
  2.3993  1.6671  1.0062  1.1410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1344.61997280
  -Hartree energ DENC   =      -143.33702648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.40712436
  PAW double counting   =      4194.64016110    -4200.64450328
  entropy T*S    EENTRO =        -0.01441484
  eigenvalues    EBANDS =        31.83410950
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.19920863 eV

  energy without entropy =      -45.18479378  energy(sigma->0) =      -45.19200120


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0240: real time    0.0240
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5828: real time    0.5828
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6710: real time    0.6710

 eigenvalue-minimisations  :  1486
 total energy-change (2. order) :-0.2219048E-04  (-0.1730109E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7832972 magnetization 

 Broyden mixing:
  rms(total) = 0.17696E-02    rms(broyden)= 0.17695E-02
  rms(prec ) = 0.32133E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6627
  2.4223  2.1715  1.6434  1.0244  1.0520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1344.61997280
  -Hartree energ DENC   =      -143.44710313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.41859827
  PAW double counting   =      4211.91125693    -4217.91896047
  entropy T*S    EENTRO =        -0.01442400
  eigenvalues    EBANDS =        31.93606055
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.19923082 eV

  energy without entropy =      -45.18480682  energy(sigma->0) =      -45.19201882


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6371: real time    0.6371
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0605: real time    0.0605
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7306: real time    0.7306

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.3102241E-07  (-0.1660729E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7833117 magnetization 

 Broyden mixing:
  rms(total) = 0.36358E-03    rms(broyden)= 0.36356E-03
  rms(prec ) = 0.55919E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5841
  2.5326  1.9621  1.7716  1.0070  1.1156  1.1156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1344.61997280
  -Hartree energ DENC   =      -143.42395235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.41698069
  PAW double counting   =      4212.21543207    -4218.22141722
  entropy T*S    EENTRO =        -0.01441777
  eigenvalues    EBANDS =        31.91280272
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.19923085 eV

  energy without entropy =      -45.18481307  energy(sigma->0) =      -45.19202196


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0295: real time    0.0295
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.4347: real time    0.4347
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4679: real time    0.4679

 eigenvalue-minimisations  :   778
 total energy-change (2. order) :-0.4394708E-06  (-0.5452499E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7833117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1344.61997280
  -Hartree energ DENC   =      -143.42804423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.41730533
  PAW double counting   =      4212.31676001    -4218.32276429
  entropy T*S    EENTRO =        -0.01441665
  eigenvalues    EBANDS =        31.91658752
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.19923129 eV

  energy without entropy =      -45.18481464  energy(sigma->0) =      -45.19202296


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.1130       2 -45.1130       3 -45.1130       4 -45.1130       5 -45.1130
       6 -45.1130       7 -45.1130       8 -45.1130
 
 
 
 E-fermi :  10.4095     XC(G=0): -13.5758     alpha+bet :-18.8091

 Fermi energy:        10.4094506607

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.2127      2.00000
      2      -7.2611      2.00000
      3      -5.2355      2.00000
      4      -4.7481      2.00000
      5      -3.1474      2.00000
      6      -3.0283      2.00000
      7      -1.0218      2.00000
      8       1.7925      2.00000
      9       3.7984      2.00000
     10       5.0454      2.00000
     11       5.9422      2.00000
     12       7.4537      2.00000
     13       7.7457      2.00000
     14       8.2995      2.00000
     15       8.5870      2.00000
     16       8.8021      2.00000
     17       9.4262      2.00000
     18       9.8168      2.00000
     19       9.9888      2.00000
     20      10.8090      0.00000
     21      14.6728      0.00000
     22      17.2736      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0420      2.00000
      2      -8.2142      2.00000
      3      -7.8831      2.00000
      4      -5.0511      2.00000
      5      -1.6678      2.00000
      6      -1.2392      2.00000
      7      -0.5236      2.00000
      8       3.1320      2.00000
      9       3.4405      2.00000
     10       3.4908      2.00000
     11       4.6529      2.00000
     12       5.5150      2.00000
     13       6.8524      2.00000
     14       7.1368      2.00000
     15       8.6099      2.00000
     16       9.2756      2.00000
     17      10.6556      0.00050
     18      11.6225      0.00000
     19      11.7950      0.00000
     20      12.5490      0.00000
     21      15.3778      0.00000
     22      17.9950      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7618      2.00000
      2      -8.7575      2.00000
      3      -7.8258      2.00000
      4      -5.5896      2.00000
      5      -0.7723      2.00000
      6       0.6202      2.00000
      7       1.0589      2.00000
      8       1.3594      2.00000
      9       2.2821      2.00000
     10       2.3145      2.00000
     11       4.0098      2.00000
     12       4.5484      2.00000
     13       6.7825      2.00000
     14       7.2513      2.00000
     15       8.3535      2.00000
     16      10.3736      1.38801
     17      10.9466      0.00000
     18      11.8894      0.00000
     19      12.9396      0.00000
     20      14.4076      0.00000
     21      15.2924      0.00000
     22      15.6440      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.1239      2.00000
      2      -6.9151      2.00000
      3      -6.2891      2.00000
      4      -5.8121      2.00000
      5      -1.4414      2.00000
      6      -1.1152      2.00000
      7      -0.9547      2.00000
      8       1.9241      2.00000
      9       2.2184      2.00000
     10       2.9789      2.00000
     11       5.2978      2.00000
     12       6.3111      2.00000
     13       8.0754      2.00000
     14       8.1366      2.00000
     15       8.4462      2.00000
     16       9.7753      2.00000
     17       9.9162      2.00000
     18      10.6970      0.00005
     19      11.5091      0.00000
     20      12.0705      0.00000
     21      14.6256      0.00000
     22      15.7063      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0248      2.00000
      2      -9.3788      2.00000
      3      -4.9969      2.00000
      4      -4.4599      2.00000
      5      -3.7587      2.00000
      6      -2.8402      2.00000
      7      -0.4116      2.00000
      8       2.5957      2.00000
      9       3.8836      2.00000
     10       4.5161      2.00000
     11       5.5176      2.00000
     12       6.1324      2.00000
     13       6.1995      2.00000
     14       6.6292      2.00000
     15       7.6867      2.00000
     16       8.0346      2.00000
     17      12.1115      0.00000
     18      12.1305      0.00000
     19      12.3114      0.00000
     20      13.9722      0.00000
     21      16.1074      0.00000
     22      16.1736      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6501      2.00000
      2      -9.3736      2.00000
      3      -8.0461      2.00000
      4      -4.8909      2.00000
      5      -1.6388      2.00000
      6      -1.6064      2.00000
      7      -0.9042      2.00000
      8       0.0514      2.00000
      9       2.5237      2.00000
     10       4.4530      2.00000
     11       5.3616      2.00000
     12       5.9353      2.00000
     13       6.7957      2.00000
     14       7.5432      2.00000
     15       9.0720      2.00000
     16      10.1233      1.99995
     17      11.8963      0.00000
     18      12.1588      0.00000
     19      13.9548      0.00000
     20      14.4509      0.00000
     21      16.5274      0.00000
     22      17.9351      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.2284      2.00000
      2      -8.4201      2.00000
      3      -7.5228      2.00000
      4      -6.6062      2.00000
      5      -1.5384      2.00000
      6      -0.9561      2.00000
      7       0.3366      2.00000
      8       1.2229      2.00000
      9       2.2971      2.00000
     10       2.9294      2.00000
     11       3.6661      2.00000
     12       4.3315      2.00000
     13       5.8026      2.00000
     14      10.2268      1.99020
     15      10.4186      0.89674
     16      10.4526      0.54147
     17      11.5009      0.00000
     18      12.0050      0.00000
     19      14.2914      0.00000
     20      15.0633      0.00000
     21      16.9214      0.00000
     22      18.5551      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.2431      2.00000
      2      -8.3732      2.00000
      3      -6.6711      2.00000
      4      -5.6150      2.00000
      5      -1.4880      2.00000
      6      -1.3292      2.00000
      7       0.8542      2.00000
      8       1.2957      2.00000
      9       1.8420      2.00000
     10       2.9567      2.00000
     11       3.7316      2.00000
     12       5.8935      2.00000
     13       7.0595      2.00000
     14       7.2410      2.00000
     15       8.5262      2.00000
     16      10.2194      1.99281
     17      10.7486      0.00000
     18      13.3580      0.00000
     19      13.4162      0.00000
     20      13.9086      0.00000
     21      15.5130      0.00000
     22      17.0510      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.2892      2.00000
      2      -8.9302      2.00000
      3      -5.2778      2.00000
      4      -4.0202      2.00000
      5      -3.7002      2.00000
      6      -3.0135      2.00000
      7      -0.1855      2.00000
      8       1.3819      2.00000
      9       4.1518      2.00000
     10       4.3147      2.00000
     11       4.7217      2.00000
     12       5.2845      2.00000
     13       7.0752      2.00000
     14       7.7722      2.00000
     15       7.9667      2.00000
     16       8.7022      2.00000
     17      11.1820      0.00000
     18      11.4710      0.00000
     19      13.5412      0.00000
     20      13.9700      0.00000
     21      15.6494      0.00000
     22      18.1650      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8035      2.00000
      2      -7.7912      2.00000
      3      -7.0848      2.00000
      4      -6.0007      2.00000
      5      -2.4512      2.00000
      6      -1.7296      2.00000
      7      -0.3848      2.00000
      8       0.0794      2.00000
      9       2.4721      2.00000
     10       3.2837      2.00000
     11       5.1078      2.00000
     12       5.6843      2.00000
     13       7.0404      2.00000
     14       8.1392      2.00000
     15      10.0235      2.00000
     16      10.7438      0.00000
     17      12.2669      0.00000
     18      12.7503      0.00000
     19      13.9216      0.00000
     20      14.2766      0.00000
     21      15.2957      0.00000
     22      19.9539      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1799      2.00000
      2      -8.7460      2.00000
      3      -8.6870      2.00000
      4      -6.9680      2.00000
      5      -0.6986      2.00000
      6      -0.1505      2.00000
      7       0.3305      2.00000
      8       1.7703      2.00000
      9       2.5488      2.00000
     10       2.9130      2.00000
     11       2.9737      2.00000
     12       4.4920      2.00000
     13       6.9058      2.00000
     14       7.4502      2.00000
     15       8.0246      2.00000
     16      11.3494      0.00000
     17      12.6782      0.00000
     18      12.7421      0.00000
     19      13.4651      0.00000
     20      14.5373      0.00000
     21      15.9650      0.00000
     22      19.3296      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5619      2.00000
      2      -9.3702      2.00000
      3      -6.6238      2.00000
      4      -6.3527      2.00000
      5      -1.1139      2.00000
      6      -1.0114      2.00000
      7       1.6436      2.00000
      8       2.6521      2.00000
      9       3.3146      2.00000
     10       3.3471      2.00000
     11       3.9008      2.00000
     12       4.5657      2.00000
     13       5.5879      2.00000
     14       6.7197      2.00000
     15       8.2964      2.00000
     16       8.7502      2.00000
     17      11.0386      0.00000
     18      11.5119      0.00000
     19      12.2548      0.00000
     20      13.6215      0.00000
     21      18.0983      0.00000
     22      18.2068      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.2988      2.00000
      2      -6.8663      2.00000
      3      -5.5614      2.00000
      4      -4.0020      2.00000
      5      -3.5580      2.00000
      6      -3.0382      2.00000
      7      -1.5259      2.00000
      8       2.1963      2.00000
      9       3.6507      2.00000
     10       4.3557      2.00000
     11       5.3138      2.00000
     12       7.5045      2.00000
     13       7.6510      2.00000
     14       7.8459      2.00000
     15       8.4264      2.00000
     16       8.9388      2.00000
     17       9.5619      2.00000
     18      10.4054      1.04594
     19      11.1359      0.00000
     20      12.0698      0.00000
     21      15.1947      0.00000
     22      15.9270      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4404      2.00000
      2      -7.4517      2.00000
      3      -7.1245      2.00000
      4      -5.8729      2.00000
      5      -2.4350      2.00000
      6      -0.6026      2.00000
      7       0.0023      2.00000
      8       1.7850      2.00000
      9       2.0628      2.00000
     10       2.9945      2.00000
     11       5.6878      2.00000
     12       6.1030      2.00000
     13       6.1756      2.00000
     14       7.8592      2.00000
     15       9.0530      2.00000
     16       9.9466      2.00000
     17      10.6388      0.00118
     18      11.5610      0.00000
     19      13.3143      0.00000
     20      13.4828      0.00000
     21      13.6569      0.00000
     22      17.4798      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2234      2.00000
      2      -9.3972      2.00000
      3      -7.4105      2.00000
      4      -6.7894      2.00000
      5       0.1436      2.00000
      6       1.4112      2.00000
      7       1.7185      2.00000
      8       1.9627      2.00000
      9       2.4965      2.00000
     10       2.7722      2.00000
     11       3.6511      2.00000
     12       4.5898      2.00000
     13       4.6987      2.00000
     14       6.8390      2.00000
     15       7.3432      2.00000
     16      10.3887      1.23086
     17      11.5993      0.00000
     18      11.8543      0.00000
     19      12.6780      0.00000
     20      13.1081      0.00000
     21      14.3446      0.00000
     22      17.8200      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8876      2.00000
      2      -7.0192      2.00000
      3      -6.9254      2.00000
      4      -6.4138      2.00000
      5      -1.2128      2.00000
      6      -0.7268      2.00000
      7      -0.3118      2.00000
      8       2.4108      2.00000
      9       4.1347      2.00000
     10       5.4582      2.00000
     11       5.6884      2.00000
     12       5.6914      2.00000
     13       6.2292      2.00000
     14       6.3327      2.00000
     15       6.8682      2.00000
     16       8.8866      2.00000
     17       9.2777      2.00000
     18      10.1346      1.99990
     19      10.5530      0.04235
     20      11.8051      0.00000
     21      15.5677      0.00000
     22      16.9689      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.4149      2.00000
      2      -8.0544      2.00000
      3      -7.3389      2.00000
      4      -4.9760      2.00000
      5      -2.1263      2.00000
      6      -0.4336      2.00000
      7      -0.2798      2.00000
      8       1.6064      2.00000
      9       2.5994      2.00000
     10       4.1104      2.00000
     11       5.0305      2.00000
     12       5.6415      2.00000
     13       6.6824      2.00000
     14       6.9274      2.00000
     15       6.9788      2.00000
     16      11.0552      0.00000
     17      11.5422      0.00000
     18      11.5833      0.00000
     19      12.4819      0.00000
     20      12.6247      0.00000
     21      15.8584      0.00000
     22      17.0781      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7615      2.00000
      2      -8.9001      2.00000
      3      -6.0075      2.00000
      4      -5.5518      2.00000
      5      -3.1003      2.00000
      6      -2.1816      2.00000
      7      -1.2404      2.00000
      8       2.0748      2.00000
      9       3.2584      2.00000
     10       4.8450      2.00000
     11       5.2919      2.00000
     12       6.6646      2.00000
     13       7.2757      2.00000
     14       7.5523      2.00000
     15       7.7194      2.00000
     16       8.0751      2.00000
     17      11.5647      0.00000
     18      13.8132      0.00000
     19      14.1522      0.00000
     20      14.4454      0.00000
     21      15.3463      0.00000
     22      15.6772      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.7029      2.00000
      2      -9.0332      2.00000
      3      -8.9821      2.00000
      4      -4.0282      2.00000
      5      -1.8162      2.00000
      6      -0.7882      2.00000
      7      -0.7304      2.00000
      8      -0.1314      2.00000
      9       2.9434      2.00000
     10       4.3885      2.00000
     11       5.2836      2.00000
     12       5.8822      2.00000
     13       6.2703      2.00000
     14       7.3089      2.00000
     15       7.9766      2.00000
     16      10.4108      0.98493
     17      10.8610      0.00000
     18      13.1160      0.00000
     19      14.2916      0.00000
     20      15.1981      0.00000
     21      15.9389      0.00000
     22      17.4005      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8255      2.00000
      2      -9.4596      2.00000
      3      -6.7956      2.00000
      4      -5.5140      2.00000
      5      -0.5835      2.00000
      6       0.6549      2.00000
      7       0.6694      2.00000
      8       1.2927      2.00000
      9       2.3142      2.00000
     10       2.7217      2.00000
     11       3.2788      2.00000
     12       4.5721      2.00000
     13       6.2626      2.00000
     14       7.7302      2.00000
     15       9.7818      2.00000
     16       9.7974      2.00000
     17      10.0309      2.00000
     18      11.0976      0.00000
     19      12.8730      0.00000
     20      14.0529      0.00000
     21      17.3731      0.00000
     22      18.6085      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.4102      2.00000
      2      -8.6824      2.00000
      3      -6.8198      2.00000
      4      -6.5728      2.00000
      5      -2.2013      2.00000
      6      -1.5673      2.00000
      7      -0.1715      2.00000
      8       1.6856      2.00000
      9       2.6686      2.00000
     10       3.6783      2.00000
     11       4.7459      2.00000
     12       5.4205      2.00000
     13       7.8908      2.00000
     14       8.1538      2.00000
     15       9.4654      2.00000
     16       9.9340      2.00000
     17      10.6075      0.00510
     18      12.1454      0.00000
     19      13.2155      0.00000
     20      14.3111      0.00000
     21      15.2480      0.00000
     22      17.6948      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5956      2.00000
      2      -9.4783      2.00000
      3      -6.0202      2.00000
      4      -4.6403      2.00000
      5      -4.1808      2.00000
      6      -3.0340      2.00000
      7      -2.1550      2.00000
      8      -1.4219      2.00000
      9       5.2736      2.00000
     10       5.8029      2.00000
     11       6.9398      2.00000
     12       7.0131      2.00000
     13       8.0380      2.00000
     14       8.4559      2.00000
     15       8.4707      2.00000
     16       9.1366      2.00000
     17      11.6489      0.00000
     18      11.8146      0.00000
     19      14.1572      0.00000
     20      15.2609      0.00000
     21      15.3012      0.00000
     22      17.5846      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4777      2.00000
      2      -8.5977      2.00000
      3      -8.2398      2.00000
      4      -4.7972      2.00000
      5      -2.8492      2.00000
      6      -2.5979      2.00000
      7      -1.9982      2.00000
      8      -0.6850      2.00000
      9       3.4361      2.00000
     10       5.8017      2.00000
     11       5.8394      2.00000
     12       6.1601      2.00000
     13       6.9543      2.00000
     14       9.6333      2.00000
     15       9.7556      2.00000
     16      10.3950      1.16206
     17      11.4183      0.00000
     18      12.2000      0.00000
     19      14.4917      0.00000
     20      15.2771      0.00000
     21      15.7677      0.00000
     22      18.6796      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1121      2.00000
      2      -8.6270      2.00000
      3      -7.4183      2.00000
      4      -7.0593      2.00000
      5      -1.1031      2.00000
      6      -0.8424      2.00000
      7       0.9644      2.00000
      8       1.5656      2.00000
      9       2.3489      2.00000
     10       2.4262      2.00000
     11       3.1345      2.00000
     12       5.6733      2.00000
     13       6.3988      2.00000
     14       8.4443      2.00000
     15       9.3962      2.00000
     16      11.3646      0.00000
     17      12.0304      0.00000
     18      12.5576      0.00000
     19      12.7616      0.00000
     20      13.0726      0.00000
     21      18.2669      0.00000
     22      18.6942      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.3254      2.00000
      2      -8.5866      2.00000
      3      -7.9569      2.00000
      4      -5.3584      2.00000
      5      -1.7018      2.00000
      6      -0.9956      2.00000
      7      -0.5851      2.00000
      8      -0.5469      2.00000
      9       2.6426      2.00000
     10       5.0066      2.00000
     11       5.9987      2.00000
     12       6.1566      2.00000
     13       7.2008      2.00000
     14       7.4654      2.00000
     15       8.0326      2.00000
     16      10.0999      1.99999
     17      10.5936      0.00920
     18      12.5040      0.00000
     19      12.6943      0.00000
     20      14.0243      0.00000
     21      17.2408      0.00000
     22      19.3164      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.4287      2.00000
      2      -8.3062      2.00000
      3      -6.0931      2.00000
      4      -4.7561      2.00000
      5      -3.7536      2.00000
      6      -2.9071      2.00000
      7      -2.4126      2.00000
      8      -2.1784      2.00000
      9       5.5910      2.00000
     10       5.9257      2.00000
     11       6.0534      2.00000
     12       6.8604      2.00000
     13       7.4239      2.00000
     14       8.0802      2.00000
     15       9.5382      2.00000
     16      10.4541      0.52819
     17      10.6140      0.00382
     18      13.2019      0.00000
     19      14.7511      0.00000
     20      14.8798      0.00000
     21      15.1151      0.00000
     22      18.8908      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4994      2.00000
      2      -8.6236      2.00000
      3      -7.2572      2.00000
      4      -6.7567      2.00000
      5      -2.7551      2.00000
      6      -2.3459      2.00000
      7      -1.7297      2.00000
      8       0.2948      2.00000
      9       4.9136      2.00000
     10       5.2919      2.00000
     11       5.7375      2.00000
     12       5.8961      2.00000
     13       7.7194      2.00000
     14       7.7557      2.00000
     15       7.9613      2.00000
     16       9.6980      2.00000
     17      11.8271      0.00000
     18      13.1761      0.00000
     19      14.6687      0.00000
     20      14.8031      0.00000
     21      15.3418      0.00000
     22      19.6264      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0819      2.00000
      2      -8.7828      2.00000
      3      -8.4273      2.00000
      4      -7.7425      2.00000
      5      -0.9662      2.00000
      6       1.1017      2.00000
      7       1.3503      2.00000
      8       1.9041      2.00000
      9       2.6282      2.00000
     10       2.7509      2.00000
     11       3.0515      2.00000
     12       3.5098      2.00000
     13       6.5022      2.00000
     14       8.6007      2.00000
     15       9.0450      2.00000
     16       9.3221      2.00000
     17      11.5639      0.00000
     18      12.3616      0.00000
     19      13.2199      0.00000
     20      13.5858      0.00000
     21      17.0563      0.00000
     22      19.9353      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.3666      2.00000
      2      -8.4906      2.00000
      3      -7.0835      2.00000
      4      -4.5146      2.00000
      5      -1.4297      2.00000
      6      -1.4138      2.00000
      7      -0.8992      2.00000
      8       2.0814      2.00000
      9       2.9373      2.00000
     10       3.7012      2.00000
     11       4.9886      2.00000
     12       6.1579      2.00000
     13       6.1881      2.00000
     14       6.3397      2.00000
     15       9.6021      2.00000
     16       9.8847      2.00000
     17      10.2264      1.99038
     18      11.1413      0.00000
     19      11.3333      0.00000
     20      14.3019      0.00000
     21      17.3039      0.00000
     22      17.8925      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.0346      2.00000
      2      -8.3958      2.00000
      3      -6.2489      2.00000
      4      -5.1604      2.00000
      5      -3.3796      2.00000
      6      -2.0245      2.00000
      7      -0.8943      2.00000
      8       0.6637      2.00000
      9       2.5519      2.00000
     10       5.3492      2.00000
     11       6.3757      2.00000
     12       6.4038      2.00000
     13       6.5732      2.00000
     14       7.8589      2.00000
     15       8.1257      2.00000
     16       9.0260      2.00000
     17      10.6615      0.00036
     18      13.3414      0.00000
     19      13.7107      0.00000
     20      15.2611      0.00000
     21      15.7134      0.00000
     22      17.5756      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.5561      2.00000
      2      -9.4710      2.00000
      3      -8.3280      2.00000
      4      -5.3581      2.00000
      5      -2.6704      2.00000
      6       0.3072      2.00000
      7       0.4341      2.00000
      8       1.7293      2.00000
      9       2.9041      2.00000
     10       3.7826      2.00000
     11       3.8846      2.00000
     12       5.9422      2.00000
     13       6.1790      2.00000
     14       6.7988      2.00000
     15       7.3352      2.00000
     16      10.5030      0.18603
     17      11.3908      0.00000
     18      12.8988      0.00000
     19      13.7152      0.00000
     20      14.8306      0.00000
     21      14.9522      0.00000
     22      19.0721      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4573      2.00000
      2      -9.5741      2.00000
      3      -7.1972      2.00000
      4      -6.2987      2.00000
      5       0.5795      2.00000
      6       0.9605      2.00000
      7       1.4051      2.00000
      8       2.0340      2.00000
      9       2.3462      2.00000
     10       2.7514      2.00000
     11       4.9940      2.00000
     12       5.0026      2.00000
     13       5.1050      2.00000
     14       5.1427      2.00000
     15       5.9240      2.00000
     16      10.7892      0.00000
     17      11.9548      0.00000
     18      12.1867      0.00000
     19      12.6420      0.00000
     20      12.7995      0.00000
     21      14.9789      0.00000
     22      19.2361      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
  9.443  12.539  -0.002   0.005   0.003   0.008  -0.022  -0.014
 12.539  16.650  -0.003   0.006   0.004   0.011  -0.029  -0.018
 -0.002  -0.003  -3.638  -0.002  -0.002   7.105   0.001   0.003
  0.005   0.006  -0.002  -3.644  -0.008   0.001   7.114   0.012
  0.003   0.004  -0.002  -0.008  -3.636   0.003   0.012   7.104
  0.008   0.011   7.105   0.001   0.003 -15.967   0.004  -0.002
 -0.022  -0.029   0.001   7.114   0.012   0.004 -15.982  -0.014
 -0.014  -0.018   0.003   0.012   7.104  -0.002  -0.014 -15.971
 total augmentation occupancy for first ion, spin component:           1
  9.616  -4.548  -0.614   1.144   0.656  -0.102   0.170   0.094
 -4.548   2.341   0.416  -0.659  -0.398   0.056  -0.089  -0.049
 -0.614   0.416   1.830   0.303   0.185   0.161   0.023   0.022
  1.144  -0.659   0.303   1.872   0.384   0.024   0.156   0.037
  0.656  -0.398   0.185   0.384   1.464   0.023   0.038   0.118
 -0.102   0.056   0.161   0.024   0.023   0.018   0.003   0.003
  0.170  -0.089   0.023   0.156   0.038   0.003   0.016   0.005
  0.094  -0.049   0.022   0.037   0.118   0.003   0.005   0.012


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


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1210: real time    0.1211
    STRESS:  cpu time    0.2558: real time    0.2558
    FORCOR:  cpu time    0.0216: real time    0.0216
    FORHAR:  cpu time    0.0053: real time    0.0053
    MIXING:  cpu time    0.0007: real time    0.0007
    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   123.33301   123.33301   123.33301
  Ewald    -562.39960  -350.52317  -431.69930   130.58825   196.46295   202.19707
  Hartree    36.60254    73.22822    33.59590    26.57715    53.16112    28.77967
  E(xc)    -125.59147  -125.23149  -125.61375     0.38714     0.24473     0.21831
  Local      39.09807  -186.01929   -52.57014  -142.71038  -228.90555  -192.22955
  n-local   -20.67479   -25.42322   -26.14804    -0.30057    -4.71306    -5.28737
  augment    -3.32131    -3.37672    -3.65745    -0.13671    -0.14838    -0.34775
  Kinetic   536.88033   550.69657   559.00137   -11.04583    37.29195     7.19816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      23.92677    56.68392    76.24159     3.35904    53.39376    40.52853
  in kB     899.29848  2130.49075  2865.57448   126.25115  2006.82851  1523.28316
  external pressure =     1965.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.364E+02 -.460E+02 0.741E+02   -.425E+02 0.477E+02 -.846E+02   0.186E+01 -.509E+01 0.473E+00   -.216E-03 -.201E-03 0.312E-03
   -.364E+02 0.460E+02 -.741E+02   0.425E+02 -.477E+02 0.846E+02   -.186E+01 0.509E+01 -.473E+00   0.216E-03 0.201E-03 -.312E-03
   0.364E+02 -.460E+02 0.741E+02   -.425E+02 0.477E+02 -.846E+02   0.186E+01 -.509E+01 0.473E+00   -.216E-03 -.201E-03 0.312E-03
   -.364E+02 0.460E+02 -.741E+02   0.425E+02 -.477E+02 0.846E+02   -.186E+01 0.509E+01 -.473E+00   0.216E-03 0.201E-03 -.312E-03
   0.364E+02 -.460E+02 0.741E+02   -.425E+02 0.477E+02 -.846E+02   0.186E+01 -.509E+01 0.473E+00   -.216E-03 -.201E-03 0.312E-03
   -.364E+02 0.460E+02 -.741E+02   0.425E+02 -.477E+02 0.846E+02   -.186E+01 0.509E+01 -.473E+00   0.216E-03 0.201E-03 -.312E-03
   0.364E+02 -.460E+02 0.741E+02   -.425E+02 0.477E+02 -.846E+02   0.186E+01 -.509E+01 0.473E+00   -.216E-03 -.201E-03 0.312E-03
   -.364E+02 0.460E+02 -.741E+02   0.425E+02 -.477E+02 0.846E+02   -.186E+01 0.509E+01 -.473E+00   0.216E-03 0.201E-03 -.312E-03
 -----------------------------------------------------------------------------------------------
   -.528E-12 0.644E-12 -.255E-12   -.142E-13 0.711E-14 0.142E-13   -.311E-14 -.178E-14 0.111E-15   -.123E-13 0.226E-13 -.241E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.11768     -1.04352      1.61058        -4.149666     -3.392137    -10.001573
      2.71802     -0.80995      2.59940         4.149666      3.392137     10.001573
      2.62329     -0.47228     -0.75700        -4.149666     -3.392137    -10.001573
      3.22363     -0.23871      0.23181         4.149666      3.392137     10.001573
      1.36087     -2.59585      0.51195        -4.149666     -3.392137    -10.001573
      1.96121     -2.36228      1.50077         4.149666      3.392137     10.001573
      3.90124     -2.37356      1.21484        -4.149666     -3.392137    -10.001573
      4.50158     -2.13999      2.20366         4.149666      3.392137     10.001573
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -45.19923129 eV

  energy  without entropy=      -45.18481464  energy(sigma->0) =      -45.19202296
 
 d Force =-0.3850995E+01[-0.916E+01, 0.145E+01]  d Energy =-0.2565405E+01-0.129E+01
 d Force =-0.6961567E+02[-0.852E+02,-0.540E+02]  d Ewald  =-0.6797327E+02-0.164E+01


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


    POTLOK:  cpu time    0.0222: real time    0.0222


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




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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0209: real time    0.0209
     LOOP+:  cpu time    5.3348: real time    5.3350


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


    POTLOK:  cpu time    0.0206: real time    0.0206
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4382: real time    0.4382
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5040: real time    0.5040

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3182586E+01  (-0.2042195E+02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6465180 magnetization 

 Broyden mixing:
  rms(total) = 0.58708E+00    rms(broyden)= 0.58698E+00
  rms(prec ) = 0.13082E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1404.97235287
  -Hartree energ DENC   =      -117.30396575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.90022453
  PAW double counting   =      4212.10559847    -4218.11149327
  entropy T*S    EENTRO =        -0.02246892
  eigenvalues    EBANDS =        64.48732671
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.38181728 eV

  energy without entropy =      -48.35934837  energy(sigma->0) =      -48.37058283


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5063: real time    0.5063
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5727: real time    0.5727

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) : 0.3031457E+00  (-0.4372946E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6749223 magnetization 

 Broyden mixing:
  rms(total) = 0.36146E+00    rms(broyden)= 0.36145E+00
  rms(prec ) = 0.60046E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8268
  0.8268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1404.97235287
  -Hartree energ DENC   =      -109.22902602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.31970044
  PAW double counting   =      4147.80150788    -4153.54154308
  entropy T*S    EENTRO =        -0.01701247
  eigenvalues    EBANDS =        57.02474069
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.07867162 eV

  energy without entropy =      -48.06165915  energy(sigma->0) =      -48.07016538


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4950: real time    0.4950
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0485: real time    0.0485
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5679: real time    0.5679

 eigenvalue-minimisations  :  1538
 total energy-change (2. order) : 0.1212074E+00  (-0.1988772E-01)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6842791 magnetization 

 Broyden mixing:
  rms(total) = 0.19390E+00    rms(broyden)= 0.19390E+00
  rms(prec ) = 0.25141E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5391
  1.2532  1.8249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1404.97235287
  -Hartree energ DENC   =      -106.77794925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.14147627
  PAW double counting   =      3719.36413675    -3725.00033307
  entropy T*S    EENTRO =        -0.01293818
  eigenvalues    EBANDS =        54.76518231
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.95746422 eV

  energy without entropy =      -47.94452603  energy(sigma->0) =      -47.95099512


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6622: real time    0.6622
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7516: real time    0.7516

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) : 0.1231674E-01  (-0.4050211E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6865609 magnetization 

 Broyden mixing:
  rms(total) = 0.51439E-01    rms(broyden)= 0.51439E-01
  rms(prec ) = 0.58985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6103
  2.3330  1.0339  1.4640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1404.97235287
  -Hartree energ DENC   =      -106.57622106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.12177791
  PAW double counting   =      3387.37876512    -3392.97365903
  entropy T*S    EENTRO =        -0.01205986
  eigenvalues    EBANDS =        54.55328850
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.94514748 eV

  energy without entropy =      -47.93308762  energy(sigma->0) =      -47.93911755


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0297: real time    0.0297
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.7163: real time    0.7163
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8099: real time    0.8099

 eigenvalue-minimisations  :  1682
 total energy-change (2. order) :-0.2766875E-04  (-0.2367396E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6865036 magnetization 

 Broyden mixing:
  rms(total) = 0.10106E-01    rms(broyden)= 0.10106E-01
  rms(prec ) = 0.13066E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7214
  2.7619  0.9902  1.3379  1.7956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1404.97235287
  -Hartree energ DENC   =      -106.62016168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.12222558
  PAW double counting   =      3281.39498280    -3286.98050522
  entropy T*S    EENTRO =        -0.01213433
  eigenvalues    EBANDS =        54.58745674
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.94517515 eV

  energy without entropy =      -47.93304082  energy(sigma->0) =      -47.93910798


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6054: real time    0.6054
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6827: real time    0.6827

 eigenvalue-minimisations  :  1564
 total energy-change (2. order) : 0.1722965E-04  (-0.7578098E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6865795 magnetization 

 Broyden mixing:
  rms(total) = 0.30476E-02    rms(broyden)= 0.30474E-02
  rms(prec ) = 0.40338E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6017
  2.4389  2.1171  1.0334  1.0334  1.3856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1404.97235287
  -Hartree energ DENC   =      -106.59974678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.11952276
  PAW double counting   =      3254.77392945    -3260.35736172
  entropy T*S    EENTRO =        -0.01210884
  eigenvalues    EBANDS =        54.56764626
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.94515792 eV

  energy without entropy =      -47.93304908  energy(sigma->0) =      -47.93910350


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0215: real time    0.0215
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4693: real time    0.4693
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5364: real time    0.5364

 eigenvalue-minimisations  :  1580
 total energy-change (2. order) : 0.1670661E-05  (-0.1138939E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6865934 magnetization 

 Broyden mixing:
  rms(total) = 0.52239E-03    rms(broyden)= 0.52235E-03
  rms(prec ) = 0.80307E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7638
  2.9163  2.2072  2.0993  0.9667  1.0397  1.3536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1404.97235287
  -Hartree energ DENC   =      -106.59283093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.11906445
  PAW double counting   =      3261.00913959    -3266.59329091
  entropy T*S    EENTRO =        -0.01209882
  eigenvalues    EBANDS =        54.56189943
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.94515625 eV

  energy without entropy =      -47.93305742  energy(sigma->0) =      -47.93910684


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2900: real time    0.2900
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3135: real time    0.3135

 eigenvalue-minimisations  :   734
 total energy-change (2. order) : 0.7450574E-06  (-0.1063856E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6865934 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1404.97235287
  -Hartree energ DENC   =      -106.58984967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.11876947
  PAW double counting   =      3260.41698536    -3266.00120201
  entropy T*S    EENTRO =        -0.01209353
  eigenvalues    EBANDS =        54.55927393
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.94515550 eV

  energy without entropy =      -47.93306197  energy(sigma->0) =      -47.93910874


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9578       2 -44.9578       3 -44.9578       4 -44.9578       5 -44.9578
       6 -44.9578       7 -44.9578       8 -44.9578
 
 
 
 E-fermi :  10.6424     XC(G=0): -13.7660     alpha+bet :-18.8091

 Fermi energy:        10.6423614997

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8111      2.00000
      2      -6.4661      2.00000
      3      -3.8987      2.00000
      4      -3.8005      2.00000
      5      -2.3446      2.00000
      6      -1.6194      2.00000
      7      -0.7878      2.00000
      8       2.2943      2.00000
      9       4.0188      2.00000
     10       4.6099      2.00000
     11       6.3528      2.00000
     12       7.9198      2.00000
     13       8.1925      2.00000
     14       8.7578      2.00000
     15       9.2345      2.00000
     16       9.2960      2.00000
     17       9.8064      2.00000
     18      10.4259      1.99780
     19      10.8311      0.00762
     20      11.1678      0.00000
     21      16.7647      0.00000
     22      17.0718      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5940      2.00000
      2      -7.5824      2.00000
      3      -7.0810      2.00000
      4      -3.7346      2.00000
      5      -1.1896      2.00000
      6      -0.6279      2.00000
      7       1.0845      2.00000
      8       3.7842      2.00000
      9       3.8707      2.00000
     10       3.9909      2.00000
     11       4.8450      2.00000
     12       7.0845      2.00000
     13       7.4509      2.00000
     14       7.9222      2.00000
     15       8.5590      2.00000
     16       8.9391      2.00000
     17      10.8927      0.00040
     18      11.5850      0.00000
     19      11.9795      0.00000
     20      12.9500      0.00000
     21      17.2011      0.00000
     22      17.7492      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2773      2.00000
      2      -8.1757      2.00000
      3      -6.9542      2.00000
      4      -4.5034      2.00000
      5      -0.6689      2.00000
      6       0.9792      2.00000
      7       1.9912      2.00000
      8       2.5585      2.00000
      9       3.7559      2.00000
     10       4.2628      2.00000
     11       4.4617      2.00000
     12       5.7036      2.00000
     13       6.8060      2.00000
     14       7.4081      2.00000
     15       8.0264      2.00000
     16       9.3405      2.00000
     17      11.1317      0.00000
     18      13.2222      0.00000
     19      13.6786      0.00000
     20      13.7094      0.00000
     21      15.6964      0.00000
     22      16.6975      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7096      2.00000
      2      -5.9056      2.00000
      3      -5.3857      2.00000
      4      -4.9585      2.00000
      5      -0.5913      2.00000
      6      -0.3586      2.00000
      7       0.4061      2.00000
      8       2.1390      2.00000
      9       2.7449      2.00000
     10       2.9683      2.00000
     11       6.6871      2.00000
     12       7.0367      2.00000
     13       7.7852      2.00000
     14       8.1380      2.00000
     15       8.4086      2.00000
     16      10.3915      1.99961
     17      10.7523      0.12011
     18      11.7587      0.00000
     19      11.7687      0.00000
     20      12.4553      0.00000
     21      14.6160      0.00000
     22      16.8378      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5752      2.00000
      2      -8.7930      2.00000
      3      -3.9762      2.00000
      4      -2.8901      2.00000
      5      -2.6981      2.00000
      6      -1.9820      2.00000
      7      -0.2929      2.00000
      8       3.0202      2.00000
      9       3.8216      2.00000
     10       5.4070      2.00000
     11       5.4584      2.00000
     12       6.1215      2.00000
     13       6.2226      2.00000
     14       6.9640      2.00000
     15       9.9449      2.00000
     16      10.3044      2.00000
     17      11.1978      0.00000
     18      12.1312      0.00000
     19      12.6726      0.00000
     20      15.0451      0.00000
     21      16.7726      0.00000
     22      17.0522      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1245      2.00000
      2      -8.7363      2.00000
      3      -7.3680      2.00000
      4      -3.6778      2.00000
      5      -1.5180      2.00000
      6      -0.2486      2.00000
      7       0.4675      2.00000
      8       0.4940      2.00000
      9       2.4053      2.00000
     10       4.4181      2.00000
     11       6.3975      2.00000
     12       7.2248      2.00000
     13       8.0184      2.00000
     14       8.4665      2.00000
     15      10.2031      2.00000
     16      10.5022      1.95262
     17      11.3324      0.00000
     18      12.1839      0.00000
     19      13.6069      0.00000
     20      15.0180      0.00000
     21      17.0754      0.00000
     22      17.5839      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.7050      2.00000
      2      -7.6404      2.00000
      3      -6.7848      2.00000
      4      -5.7676      2.00000
      5      -1.3924      2.00000
      6      -0.5997      2.00000
      7       0.9884      2.00000
      8       3.0882      2.00000
      9       3.6814      2.00000
     10       3.9589      2.00000
     11       4.0481      2.00000
     12       5.0787      2.00000
     13       6.6026      2.00000
     14      10.5129      1.93288
     15      10.6860      0.53715
     16      10.8314      0.00752
     17      11.3054      0.00000
     18      12.8693      0.00000
     19      14.7204      0.00000
     20      15.0977      0.00000
     21      17.0510      0.00000
     22      18.2042      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7900      2.00000
      2      -7.7374      2.00000
      3      -5.6625      2.00000
      4      -4.5945      2.00000
      5      -0.4129      2.00000
      6      -0.1433      2.00000
      7       1.2064      2.00000
      8       1.4311      2.00000
      9       1.8377      2.00000
     10       3.7414      2.00000
     11       4.4214      2.00000
     12       7.0420      2.00000
     13       7.7506      2.00000
     14       8.5233      2.00000
     15       9.2013      2.00000
     16       9.8144      2.00000
     17      10.2513      2.00000
     18      14.1597      0.00000
     19      14.6149      0.00000
     20      14.7558      0.00000
     21      15.8277      0.00000
     22      16.6528      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8312      2.00000
      2      -8.3533      2.00000
      3      -3.8639      2.00000
      4      -3.3708      2.00000
      5      -2.4726      2.00000
      6      -1.7016      2.00000
      7       0.1924      2.00000
      8       1.5057      2.00000
      9       4.1637      2.00000
     10       4.2918      2.00000
     11       4.8584      2.00000
     12       5.2041      2.00000
     13       8.1415      2.00000
     14       8.7812      2.00000
     15       9.8442      2.00000
     16      10.2681      2.00000
     17      10.4518      1.99295
     18      12.6965      0.00000
     19      13.9297      0.00000
     20      14.0255      0.00000
     21      15.9632      0.00000
     22      18.1944      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3056      2.00000
      2      -7.0699      2.00000
      3      -6.2433      2.00000
      4      -5.1295      2.00000
      5      -1.4757      2.00000
      6      -1.2175      2.00000
      7       0.2991      2.00000
      8       1.3265      2.00000
      9       2.4195      2.00000
     10       3.1208      2.00000
     11       5.6695      2.00000
     12       7.5817      2.00000
     13       8.3127      2.00000
     14       9.1824      2.00000
     15      10.5518      1.79962
     16      11.3851      0.00000
     17      12.0619      0.00000
     18      13.3440      0.00000
     19      13.9927      0.00000
     20      14.2727      0.00000
     21      15.6437      0.00000
     22      19.1625      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5595      2.00000
      2      -8.1026      2.00000
      3      -8.0836      2.00000
      4      -6.0801      2.00000
      5      -0.4941      2.00000
      6       0.3439      2.00000
      7       1.6252      2.00000
      8       2.7712      2.00000
      9       2.9385      2.00000
     10       4.1960      2.00000
     11       4.2372      2.00000
     12       5.1805      2.00000
     13       7.7661      2.00000
     14       8.1631      2.00000
     15       8.7850      2.00000
     16      11.6880      0.00000
     17      12.0629      0.00000
     18      13.1106      0.00000
     19      13.7343      0.00000
     20      14.0580      0.00000
     21      16.0521      0.00000
     22      18.8572      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0745      2.00000
      2      -8.8091      2.00000
      3      -5.7679      2.00000
      4      -5.3742      2.00000
      5       0.1146      2.00000
      6       0.5476      2.00000
      7       2.0546      2.00000
      8       2.5172      2.00000
      9       3.4793      2.00000
     10       3.4926      2.00000
     11       4.7129      2.00000
     12       5.7584      2.00000
     13       6.9596      2.00000
     14       7.0212      2.00000
     15       8.1717      2.00000
     16      10.1136      2.00000
     17      11.3924      0.00000
     18      11.5637      0.00000
     19      12.3669      0.00000
     20      13.6808      0.00000
     21      17.5496      0.00000
     22      18.5558      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8946      2.00000
      2      -6.0488      2.00000
      3      -4.2387      2.00000
      4      -3.1574      2.00000
      5      -2.7295      2.00000
      6      -1.4942      2.00000
      7      -1.1713      2.00000
      8       2.6071      2.00000
      9       3.7497      2.00000
     10       4.4320      2.00000
     11       4.7325      2.00000
     12       7.5468      2.00000
     13       7.6271      2.00000
     14       9.5155      2.00000
     15       9.5587      2.00000
     16       9.8469      2.00000
     17      10.2661      2.00000
     18      11.3806      0.00000
     19      11.6590      0.00000
     20      12.2193      0.00000
     21      15.0554      0.00000
     22      17.0687      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9989      2.00000
      2      -6.7703      2.00000
      3      -6.2820      2.00000
      4      -4.7362      2.00000
      5      -1.3711      2.00000
      6      -0.2628      2.00000
      7       1.7881      2.00000
      8       1.9639      2.00000
      9       2.0424      2.00000
     10       3.4643      2.00000
     11       5.4915      2.00000
     12       7.6797      2.00000
     13       8.0908      2.00000
     14       8.4395      2.00000
     15       9.4078      2.00000
     16       9.7193      2.00000
     17      10.6689      0.70717
     18      11.4597      0.00000
     19      12.8219      0.00000
     20      14.1210      0.00000
     21      15.4533      0.00000
     22      17.5502      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7170      2.00000
      2      -8.8442      2.00000
      3      -6.5525      2.00000
      4      -5.9065      2.00000
      5       0.8870      2.00000
      6       2.0074      2.00000
      7       2.7896      2.00000
      8       2.9306      2.00000
      9       3.2888      2.00000
     10       4.7762      2.00000
     11       4.8128      2.00000
     12       4.8674      2.00000
     13       5.1180      2.00000
     14       6.7706      2.00000
     15       7.5833      2.00000
     16      10.3335      1.99999
     17      10.8388      0.00548
     18      12.3588      0.00000
     19      12.4197      0.00000
     20      13.0757      0.00000
     21      15.3599      0.00000
     22      18.7384      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4634      2.00000
      2      -6.2321      2.00000
      3      -5.9689      2.00000
      4      -5.6389      2.00000
      5      -0.0036      2.00000
      6       0.0839      2.00000
      7       0.9900      2.00000
      8       3.1962      2.00000
      9       4.4706      2.00000
     10       5.2892      2.00000
     11       5.7045      2.00000
     12       6.0944      2.00000
     13       7.0580      2.00000
     14       7.3700      2.00000
     15       7.7954      2.00000
     16       8.0115      2.00000
     17       9.8371      2.00000
     18      10.2306      2.00000
     19      11.1957      0.00000
     20      12.4694      0.00000
     21      15.0570      0.00000
     22      18.5059      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9561      2.00000
      2      -7.2829      2.00000
      3      -6.5499      2.00000
      4      -3.9436      2.00000
      5      -0.9790      2.00000
      6      -0.3319      2.00000
      7       1.0948      2.00000
      8       2.1902      2.00000
      9       2.6113      2.00000
     10       4.6468      2.00000
     11       4.9959      2.00000
     12       6.8626      2.00000
     13       7.3088      2.00000
     14       8.5643      2.00000
     15       8.9129      2.00000
     16      10.7068      0.36224
     17      11.0365      0.00000
     18      11.4210      0.00000
     19      12.3725      0.00000
     20      12.5455      0.00000
     21      16.3246      0.00000
     22      18.5663      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2891      2.00000
      2      -8.2355      2.00000
      3      -5.1727      2.00000
      4      -4.5318      2.00000
      5      -1.9436      2.00000
      6      -1.2256      2.00000
      7      -0.8854      2.00000
      8       2.4435      2.00000
      9       3.8170      2.00000
     10       5.0982      2.00000
     11       5.7969      2.00000
     12       6.8238      2.00000
     13       7.3519      2.00000
     14       7.9584      2.00000
     15      10.2049      2.00000
     16      10.5361      1.86714
     17      11.0033      0.00000
     18      13.4374      0.00000
     19      13.6268      0.00000
     20      14.0082      0.00000
     21      16.4297      0.00000
     22      17.3520      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0777      2.00000
      2      -8.4606      2.00000
      3      -8.3625      2.00000
      4      -2.6603      2.00000
      5      -0.7798      2.00000
      6      -0.7034      2.00000
      7       0.2230      2.00000
      8       0.6773      2.00000
      9       3.1818      2.00000
     10       4.9562      2.00000
     11       5.5999      2.00000
     12       6.8557      2.00000
     13       8.2776      2.00000
     14       8.2959      2.00000
     15       8.7494      2.00000
     16       9.9679      2.00000
     17      10.5071      1.94431
     18      14.3637      0.00000
     19      14.3810      0.00000
     20      15.0401      0.00000
     21      15.5824      0.00000
     22      17.7945      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3189      2.00000
      2      -8.7999      2.00000
      3      -5.9914      2.00000
      4      -4.4976      2.00000
      5      -0.2224      2.00000
      6       0.8301      2.00000
      7       0.9611      2.00000
      8       2.6425      2.00000
      9       3.8901      2.00000
     10       4.1799      2.00000
     11       4.9219      2.00000
     12       5.1963      2.00000
     13       6.1565      2.00000
     14       7.9723      2.00000
     15       8.9381      2.00000
     16      10.5415      1.84621
     17      10.7715      0.06775
     18      11.8377      0.00000
     19      12.9967      0.00000
     20      13.5576      0.00000
     21      16.7520      0.00000
     22      17.7952      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9110      2.00000
      2      -7.9792      2.00000
      3      -5.9140      2.00000
      4      -5.7221      2.00000
      5      -1.6181      2.00000
      6      -1.1614      2.00000
      7       1.0254      2.00000
      8       1.9680      2.00000
      9       3.2537      2.00000
     10       3.9164      2.00000
     11       6.2769      2.00000
     12       7.3897      2.00000
     13       8.4415      2.00000
     14       8.9551      2.00000
     15       9.4250      2.00000
     16       9.6583      2.00000
     17      11.7448      0.00000
     18      12.4315      0.00000
     19      13.6856      0.00000
     20      14.9116      0.00000
     21      15.3679      0.00000
     22      18.1501      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0523      2.00000
      2      -8.7963      2.00000
      3      -5.0956      2.00000
      4      -3.8025      2.00000
      5      -3.1368      2.00000
      6      -2.9182      2.00000
      7      -1.1841      2.00000
      8      -0.8967      2.00000
      9       5.4437      2.00000
     10       5.8209      2.00000
     11       7.3527      2.00000
     12       8.7266      2.00000
     13       8.7638      2.00000
     14       9.5155      2.00000
     15      10.2608      2.00000
     16      10.5337      1.87575
     17      11.6035      0.00000
     18      12.1563      0.00000
     19      14.2621      0.00000
     20      14.8772      0.00000
     21      17.0907      0.00000
     22      17.9586      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7750      2.00000
      2      -7.9507      2.00000
      3      -7.5450      2.00000
      4      -3.6990      2.00000
      5      -2.9521      2.00000
      6      -2.4795      2.00000
      7      -0.8208      2.00000
      8       0.8141      2.00000
      9       3.6363      2.00000
     10       5.9484      2.00000
     11       7.2212      2.00000
     12       8.1814      2.00000
     13       8.2164      2.00000
     14       9.6917      2.00000
     15      10.0581      2.00000
     16      11.5046      0.00000
     17      11.5699      0.00000
     18      12.8628      0.00000
     19      14.3425      0.00000
     20      15.9287      0.00000
     21      16.4749      0.00000
     22      18.1704      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5760      2.00000
      2      -7.8626      2.00000
      3      -6.6371      2.00000
      4      -6.2472      2.00000
      5      -1.1226      2.00000
      6      -0.6643      2.00000
      7       1.0631      2.00000
      8       3.0376      2.00000
      9       3.8731      2.00000
     10       4.2624      2.00000
     11       5.1111      2.00000
     12       6.1109      2.00000
     13       6.6848      2.00000
     14       8.5128      2.00000
     15       9.4091      2.00000
     16      11.0246      0.00000
     17      12.2499      0.00000
     18      13.6552      0.00000
     19      13.7382      0.00000
     20      13.8354      0.00000
     21      17.8391      0.00000
     22      18.0898      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7693      2.00000
      2      -7.9613      2.00000
      3      -7.2184      2.00000
      4      -4.3013      2.00000
      5      -0.7779      2.00000
      6      -0.5537      2.00000
      7      -0.5393      2.00000
      8       0.8052      2.00000
      9       2.8497      2.00000
     10       6.5345      2.00000
     11       6.6414      2.00000
     12       7.1195      2.00000
     13       7.5083      2.00000
     14       8.2561      2.00000
     15       8.6539      2.00000
     16      11.3623      0.00000
     17      11.4297      0.00000
     18      12.2199      0.00000
     19      13.6150      0.00000
     20      13.7354      0.00000
     21      17.2687      0.00000
     22      19.1760      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8640      2.00000
      2      -7.6143      2.00000
      3      -5.0762      2.00000
      4      -4.0033      2.00000
      5      -2.7957      2.00000
      6      -2.5541      2.00000
      7      -2.1913      2.00000
      8      -1.0785      2.00000
      9       5.4291      2.00000
     10       5.9847      2.00000
     11       6.4079      2.00000
     12       7.4516      2.00000
     13       9.9373      2.00000
     14      10.2484      2.00000
     15      10.2747      2.00000
     16      11.8677      0.00000
     17      12.0682      0.00000
     18      12.6576      0.00000
     19      13.5638      0.00000
     20      14.8627      0.00000
     21      16.4903      0.00000
     22      18.6299      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8483      2.00000
      2      -7.9610      2.00000
      3      -6.4930      2.00000
      4      -5.9560      2.00000
      5      -2.3747      2.00000
      6      -1.6943      2.00000
      7      -1.5738      2.00000
      8       2.0554      2.00000
      9       5.2682      2.00000
     10       5.6310      2.00000
     11       7.0819      2.00000
     12       7.4754      2.00000
     13       7.9818      2.00000
     14       8.1924      2.00000
     15       9.5562      2.00000
     16      10.5092      1.94025
     17      12.7082      0.00000
     18      13.4593      0.00000
     19      14.3363      0.00000
     20      14.4906      0.00000
     21      15.6499      0.00000
     22      18.4433      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4566      2.00000
      2      -8.1271      2.00000
      3      -7.7868      2.00000
      4      -6.9292      2.00000
      5      -0.9336      2.00000
      6       1.7561      2.00000
      7       2.1122      2.00000
      8       2.2673      2.00000
      9       3.4715      2.00000
     10       3.9884      2.00000
     11       4.9139      2.00000
     12       5.6778      2.00000
     13       6.6909      2.00000
     14       8.7015      2.00000
     15       9.3596      2.00000
     16       9.6163      2.00000
     17      11.7767      0.00000
     18      12.6847      0.00000
     19      13.3893      0.00000
     20      14.1566      0.00000
     21      16.4378      0.00000
     22      19.7418      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8903      2.00000
      2      -7.7732      2.00000
      3      -6.2904      2.00000
      4      -3.4432      2.00000
      5      -1.1889      2.00000
      6       0.0409      2.00000
      7       0.4258      2.00000
      8       2.1132      2.00000
      9       3.5210      2.00000
     10       3.6673      2.00000
     11       4.8628      2.00000
     12       6.6585      2.00000
     13       7.8257      2.00000
     14       8.9117      2.00000
     15       9.7526      2.00000
     16      10.5592      1.76026
     17      10.6113      1.33934
     18      10.7966      0.02914
     19      11.3781      0.00000
     20      13.9119      0.00000
     21      17.0535      0.00000
     22      17.7012      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5527      2.00000
      2      -7.7378      2.00000
      3      -5.3108      2.00000
      4      -4.2518      2.00000
      5      -2.3331      2.00000
      6      -0.6090      2.00000
      7      -0.5490      2.00000
      8       0.7496      2.00000
      9       2.7698      2.00000
     10       5.7111      2.00000
     11       6.0056      2.00000
     12       7.1284      2.00000
     13       7.2990      2.00000
     14       9.3713      2.00000
     15      10.2125      2.00000
     16      10.5237      1.90673
     17      11.0790      0.00000
     18      12.8382      0.00000
     19      13.3333      0.00000
     20      15.1873      0.00000
     21      16.0690      0.00000
     22      17.7581      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9932      2.00000
      2      -8.8749      2.00000
      3      -7.6646      2.00000
      4      -4.3186      2.00000
      5      -1.6531      2.00000
      6       0.6083      2.00000
      7       1.9962      2.00000
      8       1.9971      2.00000
      9       3.1598      2.00000
     10       4.2634      2.00000
     11       4.5626      2.00000
     12       6.3507      2.00000
     13       7.2745      2.00000
     14       8.5575      2.00000
     15       9.0518      2.00000
     16       9.9022      2.00000
     17      11.9823      0.00000
     18      12.0839      0.00000
     19      14.0543      0.00000
     20      14.6275      0.00000
     21      14.9573      0.00000
     22      19.5677      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9242      2.00000
      2      -8.9544      2.00000
      3      -6.4417      2.00000
      4      -5.4317      2.00000
      5       0.9788      2.00000
      6       1.7401      2.00000
      7       2.9313      2.00000
      8       2.9790      2.00000
      9       3.0102      2.00000
     10       3.7689      2.00000
     11       5.1500      2.00000
     12       5.6381      2.00000
     13       5.9916      2.00000
     14       6.4694      2.00000
     15       6.6363      2.00000
     16       9.8567      2.00000
     17      12.1538      0.00000
     18      12.1814      0.00000
     19      12.2950      0.00000
     20      13.5177      0.00000
     21      14.6140      0.00000
     22      19.2382      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
  9.418  12.506  -0.003   0.002   0.001   0.011  -0.009  -0.004
 12.506  16.605  -0.004   0.003   0.001   0.015  -0.012  -0.005
 -0.003  -0.004  -3.638   0.002   0.001   7.116  -0.005  -0.004
  0.002   0.003   0.002  -3.636  -0.001  -0.005   7.113  -0.000
  0.001   0.001   0.001  -0.001  -3.637  -0.004  -0.000   7.118
  0.011   0.015   7.116  -0.005  -0.004 -16.010   0.012   0.009
 -0.009  -0.012  -0.005   7.113  -0.000   0.012 -16.010   0.005
 -0.004  -0.005  -0.004  -0.000   7.118   0.009   0.005 -16.025
 total augmentation occupancy for first ion, spin component:           1
  7.898  -3.628  -0.756   0.716   0.381  -0.120   0.113   0.059
 -3.628   1.885   0.476  -0.453  -0.250   0.064  -0.061  -0.031
 -0.756   0.476   1.815   0.159   0.138   0.147   0.006   0.014
  0.716  -0.453   0.159   1.576   0.244   0.006   0.124   0.023
  0.381  -0.250   0.138   0.244   1.262   0.014   0.023   0.102
 -0.120   0.064   0.147   0.006   0.014   0.016   0.001   0.002
  0.113  -0.061   0.006   0.124   0.023   0.001   0.013   0.003
  0.059  -0.031   0.014   0.023   0.102   0.002   0.003   0.010


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


    CHARGE:  cpu time    0.0420: real time    0.0420
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1006: real time    0.1006
    STRESS:  cpu time    0.2304: real time    0.2304
    FORCOR:  cpu time    0.0213: real time    0.0213
    FORHAR:  cpu time    0.0053: real time    0.0053
    MIXING:  cpu time    0.0007: real time    0.0007
    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   123.33301   123.33301   123.33301
  Ewald    -566.73706  -336.99302  -501.24449    84.30440    94.26965   116.80941
  Hartree    24.16122    58.20406    24.22653    19.78339    31.67508    19.22671
  E(xc)    -122.72730  -122.53210  -122.89228     0.27803    -0.00653     0.11726
  Local      56.22095  -180.15066    -1.96690  -101.84231  -120.15962  -122.75626
  n-local   -13.94905   -25.77458   -21.62087    -1.52271    -4.97116    -4.79850
  augment    -2.75984    -2.81173    -2.72939     0.02489     0.02442    -0.02400
  Kinetic   497.43683   546.39972   544.03229    -1.84954    45.20061    10.33658
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.02124    59.67469    41.13789    -0.82385    46.03246    18.91121
  in kB    -188.72569  2242.89996  1546.18606   -30.96472  1730.15063   710.78613
  external pressure =     1200.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.249E+02 -.532E+02 0.537E+02   -.258E+02 0.571E+02 -.566E+02   0.248E+01 -.340E+01 0.344E+01   -.313E-03 0.103E-03 -.499E-03
   -.249E+02 0.532E+02 -.537E+02   0.258E+02 -.571E+02 0.566E+02   -.248E+01 0.340E+01 -.344E+01   0.313E-03 -.103E-03 0.499E-03
   0.249E+02 -.532E+02 0.537E+02   -.258E+02 0.571E+02 -.566E+02   0.248E+01 -.340E+01 0.344E+01   -.313E-03 0.103E-03 -.499E-03
   -.249E+02 0.532E+02 -.537E+02   0.258E+02 -.571E+02 0.566E+02   -.248E+01 0.340E+01 -.344E+01   0.313E-03 -.103E-03 0.499E-03
   0.249E+02 -.532E+02 0.537E+02   -.258E+02 0.571E+02 -.566E+02   0.248E+01 -.340E+01 0.344E+01   -.313E-03 0.103E-03 -.499E-03
   -.249E+02 0.532E+02 -.537E+02   0.258E+02 -.571E+02 0.566E+02   -.248E+01 0.340E+01 -.344E+01   0.313E-03 -.103E-03 0.499E-03
   0.249E+02 -.532E+02 0.537E+02   -.258E+02 0.571E+02 -.566E+02   0.248E+01 -.340E+01 0.344E+01   -.313E-03 0.103E-03 -.499E-03
   -.249E+02 0.532E+02 -.537E+02   0.258E+02 -.571E+02 0.566E+02   -.248E+01 0.340E+01 -.344E+01   0.313E-03 -.103E-03 0.499E-03
 -----------------------------------------------------------------------------------------------
   0.109E-11 -.251E-12 -.181E-13   -.711E-14 0.711E-14 0.711E-14   0.444E-15 0.311E-14 0.311E-14   -.957E-14 0.139E-13 -.120E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.06750     -1.03736      1.53057         1.645225      0.549236      0.536041
      2.76821     -0.81610      2.67941        -1.645225     -0.549236     -0.536041
      2.57311     -0.46612     -0.83702         1.645225      0.549236      0.536041
      3.27382     -0.24486      0.31183        -1.645225     -0.549236     -0.536041
      1.31068     -2.58969      0.43193         1.645225      0.549236      0.536041
      2.01139     -2.36844      1.58078        -1.645225     -0.549236     -0.536041
      3.85106     -2.36740      1.13483         1.645225      0.549236      0.536041
      4.55177     -2.14615      2.28368        -1.645225     -0.549236     -0.536041
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -47.94515550 eV

  energy  without entropy=      -47.93306197  energy(sigma->0) =      -47.93910874
 
 d Force = 0.3462254E+01[-0.977E+00, 0.790E+01]  d Energy = 0.2745924E+01 0.716E+00
 d Force = 0.6146305E+02[ 0.494E+02, 0.735E+02]  d Ewald  = 0.6035238E+02 0.111E+01


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


    POTLOK:  cpu time    0.0220: real time    0.0220


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




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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0195: real time    0.0195
     LOOP+:  cpu time    5.1908: real time    5.1909


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


    POTLOK:  cpu time    0.0203: real time    0.0203
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4557: real time    0.4557
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0500: real time    0.0500
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5292: real time    0.5292

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) : 0.1722972E+00  (-0.4764141E+01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7306305 magnetization 

 Broyden mixing:
  rms(total) = 0.24218E+00    rms(broyden)= 0.24212E+00
  rms(prec ) = 0.48661E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1377.97685352
  -Hartree energ DENC   =      -117.96098304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.76760862
  PAW double counting   =      3260.74922662    -3266.33348581
  entropy T*S    EENTRO =        -0.01068224
  eigenvalues    EBANDS =        38.45699648
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.77285907 eV

  energy without entropy =      -47.76217684  energy(sigma->0) =      -47.76751795


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.6631: real time    0.6631
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7510: real time    0.7510

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.3466344E-01  (-0.6650635E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7357338 magnetization 

 Broyden mixing:
  rms(total) = 0.13976E+00    rms(broyden)= 0.13975E+00
  rms(prec ) = 0.28210E+00
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1377.97685352
  -Hartree energ DENC   =      -120.62558695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.95369610
  PAW double counting   =      3428.98584110    -3434.64029971
  entropy T*S    EENTRO =        -0.01031088
  eigenvalues    EBANDS =        41.04000441
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.73819563 eV

  energy without entropy =      -47.72788475  energy(sigma->0) =      -47.73304019


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6155: real time    0.6155
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7065: real time    0.7065

 eigenvalue-minimisations  :  1438
 total energy-change (2. order) : 0.3943634E-01  (-0.1140615E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7297522 magnetization 

 Broyden mixing:
  rms(total) = 0.24418E-01    rms(broyden)= 0.24414E-01
  rms(prec ) = 0.45052E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5530
  0.9475  2.1586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1377.97685352
  -Hartree energ DENC   =      -123.82279885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.18882955
  PAW double counting   =      3624.67693630    -3630.44218367
  entropy T*S    EENTRO =        -0.00910522
  eigenvalues    EBANDS =        44.15110229
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.69875929 eV

  energy without entropy =      -47.68965407  energy(sigma->0) =      -47.69420668


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6121: real time    0.6122
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0442: real time    0.0442
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6889: real time    0.6889

 eigenvalue-minimisations  :  1562
 total energy-change (2. order) :-0.2419982E-03  (-0.1069548E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7297190 magnetization 

 Broyden mixing:
  rms(total) = 0.14962E-01    rms(broyden)= 0.14962E-01
  rms(prec ) = 0.20824E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6175
  2.1925  1.2173  1.4429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1377.97685352
  -Hartree energ DENC   =      -123.43093847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.16373143
  PAW double counting   =      3635.24157076    -3640.99717536
  entropy T*S    EENTRO =        -0.00926944
  eigenvalues    EBANDS =        43.77461948
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.69900129 eV

  energy without entropy =      -47.68973185  energy(sigma->0) =      -47.69436657


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0220: real time    0.0220
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5056: real time    0.5056
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5723: real time    0.5723

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) : 0.2072331E-04  (-0.2093485E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7298636 magnetization 

 Broyden mixing:
  rms(total) = 0.25033E-02    rms(broyden)= 0.25032E-02
  rms(prec ) = 0.34587E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5686
  2.3933  1.7227  1.1755  0.9831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1377.97685352
  -Hartree energ DENC   =      -123.36959871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.16278748
  PAW double counting   =      3663.62087719    -3669.37627576
  entropy T*S    EENTRO =        -0.00931209
  eigenvalues    EBANDS =        43.71408102
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.69898056 eV

  energy without entropy =      -47.68966847  energy(sigma->0) =      -47.69432452


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4651: real time    0.4651
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5306: real time    0.5306

 eigenvalue-minimisations  :  1590
 total energy-change (2. order) :-0.4470343E-05  (-0.9055817E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7298956 magnetization 

 Broyden mixing:
  rms(total) = 0.66200E-03    rms(broyden)= 0.66198E-03
  rms(prec ) = 0.11305E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6666
  2.5047  1.9026  1.8066  1.0596  1.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1377.97685352
  -Hartree energ DENC   =      -123.36306035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.16285075
  PAW double counting   =      3668.70535936    -3674.46053347
  entropy T*S    EENTRO =        -0.00931663
  eigenvalues    EBANDS =        43.70725500
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.69898504 eV

  energy without entropy =      -47.68966841  energy(sigma->0) =      -47.69432672


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2889: real time    0.2889
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3124: real time    0.3124

 eigenvalue-minimisations  :   734
 total energy-change (2. order) :-0.4608210E-06  (-0.8933449E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7298956 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1377.97685352
  -Hartree energ DENC   =      -123.35923088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.16262653
  PAW double counting   =      3669.77851376    -3675.53335924
  entropy T*S    EENTRO =        -0.00931746
  eigenvalues    EBANDS =        43.70332149
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.69898550 eV

  energy without entropy =      -47.68966804  energy(sigma->0) =      -47.69432677


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.0127       2 -45.0127       3 -45.0127       4 -45.0127       5 -45.0127
       6 -45.0127       7 -45.0127       8 -45.0127
 
 
 
 E-fermi :  10.5248     XC(G=0): -13.6802     alpha+bet :-18.8091

 Fermi energy:        10.5247770679

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0202      2.00000
      2      -6.8819      2.00000
      3      -4.4680      2.00000
      4      -4.2794      2.00000
      5      -2.8149      2.00000
      6      -2.3762      2.00000
      7      -0.8697      2.00000
      8       2.0687      2.00000
      9       3.9433      2.00000
     10       4.8427      2.00000
     11       6.3419      2.00000
     12       7.8376      2.00000
     13       8.5627      2.00000
     14       8.8258      2.00000
     15       8.8331      2.00000
     16       9.0616      2.00000
     17       9.5229      2.00000
     18       9.6434      2.00000
     19       9.8681      2.00000
     20      10.9671      0.00000
     21      15.8641      0.00000
     22      16.8950      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8254      2.00000
      2      -7.8951      2.00000
      3      -7.4995      2.00000
      4      -4.3731      2.00000
      5      -1.1878      2.00000
      6      -1.1704      2.00000
      7       0.2820      2.00000
      8       3.5808      2.00000
      9       3.6853      2.00000
     10       3.7335      2.00000
     11       4.7549      2.00000
     12       6.4870      2.00000
     13       7.0811      2.00000
     14       7.7083      2.00000
     15       8.4869      2.00000
     16       8.8966      2.00000
     17      11.2658      0.00000
     18      11.3955      0.00000
     19      12.0356      0.00000
     20      12.3117      0.00000
     21      16.2794      0.00000
     22      17.9033      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5242      2.00000
      2      -8.4708      2.00000
      3      -7.4010      2.00000
      4      -5.0554      2.00000
      5      -0.6685      2.00000
      6       0.8304      2.00000
      7       1.6083      2.00000
      8       1.9884      2.00000
      9       3.0171      2.00000
     10       3.2988      2.00000
     11       4.2175      2.00000
     12       5.0773      2.00000
     13       6.9909      2.00000
     14       7.1231      2.00000
     15       8.1923      2.00000
     16       9.8535      2.00000
     17      11.2214      0.00000
     18      12.5390      0.00000
     19      13.3478      0.00000
     20      14.0512      0.00000
     21      15.3532      0.00000
     22      16.1210      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9243      2.00000
      2      -6.4054      2.00000
      3      -5.8543      2.00000
      4      -5.3786      2.00000
      5      -0.8936      2.00000
      6      -0.7521      2.00000
      7      -0.3613      2.00000
      8       2.0382      2.00000
      9       2.6280      2.00000
     10       2.8727      2.00000
     11       6.5547      2.00000
     12       7.2109      2.00000
     13       7.3983      2.00000
     14       7.5473      2.00000
     15       8.4439      2.00000
     16      10.2232      1.99998
     17      10.3565      1.98268
     18      11.5850      0.00000
     19      11.5937      0.00000
     20      11.9075      0.00000
     21      15.0081      0.00000
     22      15.7385      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8077      2.00000
      2      -9.0976      2.00000
      3      -4.3985      2.00000
      4      -3.6090      2.00000
      5      -3.3213      2.00000
      6      -2.5013      2.00000
      7      -0.3142      2.00000
      8       2.8544      2.00000
      9       3.8852      2.00000
     10       4.9987      2.00000
     11       5.4906      2.00000
     12       6.1555      2.00000
     13       6.2233      2.00000
     14       6.9102      2.00000
     15       8.7974      2.00000
     16       9.1205      2.00000
     17      11.6269      0.00000
     18      12.1618      0.00000
     19      12.4134      0.00000
     20      14.6544      0.00000
     21      16.4001      0.00000
     22      16.5144      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3941      2.00000
      2      -9.0681      2.00000
      3      -7.7021      2.00000
      4      -4.2711      2.00000
      5      -1.5218      2.00000
      6      -0.9422      2.00000
      7      -0.2413      2.00000
      8       0.2887      2.00000
      9       2.4764      2.00000
     10       4.4208      2.00000
     11       6.2052      2.00000
     12       6.3030      2.00000
     13       7.5515      2.00000
     14       8.0245      2.00000
     15       9.7812      2.00000
     16      10.2265      1.99998
     17      11.6430      0.00000
     18      12.0373      0.00000
     19      14.0037      0.00000
     20      14.5168      0.00000
     21      16.8200      0.00000
     22      17.7635      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9710      2.00000
      2      -8.0419      2.00000
      3      -7.1582      2.00000
      4      -6.1910      2.00000
      5      -1.4105      2.00000
      6      -0.7400      2.00000
      7       0.7239      2.00000
      8       2.1665      2.00000
      9       2.9656      2.00000
     10       3.4217      2.00000
     11       4.1848      2.00000
     12       4.3610      2.00000
     13       6.1955      2.00000
     14      10.5360      0.87414
     15      10.6203      0.17671
     16      10.9509      0.00000
     17      11.1194      0.00000
     18      12.4109      0.00000
     19      14.7051      0.00000
     20      14.8476      0.00000
     21      16.9543      0.00000
     22      18.3724      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0237      2.00000
      2      -8.0643      2.00000
      3      -6.1663      2.00000
      4      -5.0942      2.00000
      5      -0.9158      2.00000
      6      -0.7335      2.00000
      7       1.0721      2.00000
      8       1.3417      2.00000
      9       1.8330      2.00000
     10       3.3799      2.00000
     11       4.2863      2.00000
     12       6.3111      2.00000
     13       7.4231      2.00000
     14       8.2002      2.00000
     15       8.5266      2.00000
     16      10.2596      1.99982
     17      10.2907      1.99907
     18      13.8038      0.00000
     19      14.1426      0.00000
     20      14.3414      0.00000
     21      15.5601      0.00000
     22      16.8140      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0696      2.00000
      2      -8.6500      2.00000
      3      -4.4723      2.00000
      4      -3.8050      2.00000
      5      -2.8498      2.00000
      6      -2.6172      2.00000
      7       0.0243      2.00000
      8       1.4900      2.00000
      9       4.1724      2.00000
     10       4.5192      2.00000
     11       4.6402      2.00000
     12       5.2656      2.00000
     13       8.0909      2.00000
     14       8.1179      2.00000
     15       8.8749      2.00000
     16       9.3548      2.00000
     17      10.7019      0.01225
     18      12.1333      0.00000
     19      13.8531      0.00000
     20      13.8695      0.00000
     21      15.7894      0.00000
     22      18.1286      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5641      2.00000
      2      -7.4401      2.00000
      3      -6.6537      2.00000
      4      -5.5575      2.00000
      5      -1.8479      2.00000
      6      -1.5833      2.00000
      7       0.2396      2.00000
      8       0.4534      2.00000
      9       2.4540      2.00000
     10       3.1986      2.00000
     11       5.4374      2.00000
     12       6.6218      2.00000
     13       8.1191      2.00000
     14       8.2709      2.00000
     15      10.3377      1.99184
     16      11.5303      0.00000
     17      11.7863      0.00000
     18      13.4517      0.00000
     19      13.5023      0.00000
     20      14.2066      0.00000
     21      15.5282      0.00000
     22      19.2845      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8770      2.00000
      2      -8.4278      2.00000
      3      -8.3887      2.00000
      4      -6.5295      2.00000
      5      -0.5684      2.00000
      6       0.1823      2.00000
      7       1.0751      2.00000
      8       2.4544      2.00000
      9       2.5760      2.00000
     10       3.5241      2.00000
     11       3.5855      2.00000
     12       4.7795      2.00000
     13       7.3498      2.00000
     14       7.8365      2.00000
     15       8.4213      2.00000
     16      11.8754      0.00000
     17      12.3720      0.00000
     18      12.5808      0.00000
     19      13.6487      0.00000
     20      14.3355      0.00000
     21      15.9167      0.00000
     22      19.0940      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3258      2.00000
      2      -9.0968      2.00000
      3      -6.1932      2.00000
      4      -5.8502      2.00000
      5      -0.5203      2.00000
      6      -0.2377      2.00000
      7       1.9192      2.00000
      8       2.5945      2.00000
      9       3.4296      2.00000
     10       3.4614      2.00000
     11       4.3481      2.00000
     12       5.2277      2.00000
     13       6.2087      2.00000
     14       6.9155      2.00000
     15       8.4618      2.00000
     16       9.1497      2.00000
     17      11.4714      0.00000
     18      11.7340      0.00000
     19      11.9111      0.00000
     20      13.6167      0.00000
     21      17.8172      0.00000
     22      18.3336      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.1055      2.00000
      2      -6.4734      2.00000
      3      -4.8407      2.00000
      4      -3.5233      2.00000
      5      -3.2216      2.00000
      6      -2.3316      2.00000
      7      -1.3340      2.00000
      8       2.4480      2.00000
      9       3.7356      2.00000
     10       4.4797      2.00000
     11       5.0139      2.00000
     12       7.6786      2.00000
     13       8.2054      2.00000
     14       8.7094      2.00000
     15       8.9616      2.00000
     16       9.0431      2.00000
     17       9.6052      2.00000
     18      11.2533      0.00000
     19      11.3287      0.00000
     20      11.8388      0.00000
     21      15.3348      0.00000
     22      16.1091      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2279      2.00000
      2      -7.1069      2.00000
      3      -6.7170      2.00000
      4      -5.2865      2.00000
      5      -1.9368      2.00000
      6      -0.4152      2.00000
      7       0.8851      2.00000
      8       1.9179      2.00000
      9       2.0834      2.00000
     10       3.3420      2.00000
     11       5.5991      2.00000
     12       6.9125      2.00000
     13       7.1125      2.00000
     14       8.1720      2.00000
     15       9.4183      2.00000
     16       9.6433      2.00000
     17      11.0664      0.00000
     18      11.0783      0.00000
     19      13.0956      0.00000
     20      13.8344      0.00000
     21      14.4858      0.00000
     22      17.4239      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9745      2.00000
      2      -9.1261      2.00000
      3      -6.9861      2.00000
      4      -6.3526      2.00000
      5       0.6123      2.00000
      6       1.7848      2.00000
      7       2.3022      2.00000
      8       2.6018      2.00000
      9       2.7406      2.00000
     10       3.8026      2.00000
     11       4.1773      2.00000
     12       4.7280      2.00000
     13       4.8636      2.00000
     14       6.8294      2.00000
     15       7.4872      2.00000
     16      10.4288      1.82542
     17      11.3523      0.00000
     18      11.9934      0.00000
     19      12.7247      0.00000
     20      12.8452      0.00000
     21      14.7374      0.00000
     22      18.2917      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6832      2.00000
      2      -6.6366      2.00000
      3      -6.4368      2.00000
      4      -6.0223      2.00000
      5      -0.6252      2.00000
      6      -0.0915      2.00000
      7       0.1188      2.00000
      8       2.8446      2.00000
      9       4.3268      2.00000
     10       5.3803      2.00000
     11       5.9875      2.00000
     12       6.2539      2.00000
     13       6.4332      2.00000
     14       6.9530      2.00000
     15       7.1524      2.00000
     16       8.2451      2.00000
     17       9.7537      2.00000
     18      10.1975      2.00000
     19      10.6913      0.01854
     20      12.0837      0.00000
     21      15.1352      0.00000
     22      17.7320      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1928      2.00000
      2      -7.6644      2.00000
      3      -6.9622      2.00000
      4      -4.4367      2.00000
      5      -1.5763      2.00000
      6      -0.3427      2.00000
      7       0.4188      2.00000
      8       1.9451      2.00000
      9       2.6249      2.00000
     10       4.3751      2.00000
     11       5.0625      2.00000
     12       6.4187      2.00000
     13       7.1412      2.00000
     14       7.6154      2.00000
     15       7.8231      2.00000
     16      11.0678      0.00000
     17      11.2855      0.00000
     18      11.3428      0.00000
     19      12.4221      0.00000
     20      12.4931      0.00000
     21      15.9878      0.00000
     22      17.8557      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5338      2.00000
      2      -8.5838      2.00000
      3      -5.5571      2.00000
      4      -5.0063      2.00000
      5      -2.5563      2.00000
      6      -1.5874      2.00000
      7      -1.1956      2.00000
      8       2.2934      2.00000
      9       3.5720      2.00000
     10       5.0361      2.00000
     11       5.5718      2.00000
     12       6.7792      2.00000
     13       7.3275      2.00000
     14       7.7160      2.00000
     15       8.9601      2.00000
     16       9.3256      2.00000
     17      11.3171      0.00000
     18      13.7296      0.00000
     19      13.8461      0.00000
     20      13.9572      0.00000
     21      16.0507      0.00000
     22      16.3859      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.4022      2.00000
      2      -8.7553      2.00000
      3      -8.6686      2.00000
      4      -3.3057      2.00000
      5      -1.3172      2.00000
      6      -0.7503      2.00000
      7      -0.0209      2.00000
      8       0.0735      2.00000
      9       3.0925      2.00000
     10       4.7844      2.00000
     11       5.4351      2.00000
     12       6.5960      2.00000
     13       7.0933      2.00000
     14       7.9750      2.00000
     15       8.0834      2.00000
     16      10.4540      1.68284
     17      10.5210      1.04299
     18      14.0392      0.00000
     19      14.2651      0.00000
     20      15.0971      0.00000
     21      15.4217      0.00000
     22      17.6009      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5762      2.00000
      2      -9.1359      2.00000
      3      -6.4002      2.00000
      4      -5.0178      2.00000
      5      -0.3563      2.00000
      6       0.7955      2.00000
      7       0.8530      2.00000
      8       1.9988      2.00000
      9       3.1611      2.00000
     10       3.4409      2.00000
     11       4.2187      2.00000
     12       4.7225      2.00000
     13       6.2198      2.00000
     14       7.8203      2.00000
     15       9.3331      2.00000
     16      10.2355      1.99996
     17      10.5488      0.73361
     18      11.3965      0.00000
     19      12.9129      0.00000
     20      13.7837      0.00000
     21      16.9172      0.00000
     22      18.1081      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1668      2.00000
      2      -8.3477      2.00000
      3      -6.3647      2.00000
      4      -6.1314      2.00000
      5      -1.6911      2.00000
      6      -1.5566      2.00000
      7       0.4847      2.00000
      8       1.8488      2.00000
      9       2.9105      2.00000
     10       3.8130      2.00000
     11       5.6108      2.00000
     12       6.5054      2.00000
     13       8.2528      2.00000
     14       8.5874      2.00000
     15       9.1886      2.00000
     16       9.7270      2.00000
     17      11.1670      0.00000
     18      12.7649      0.00000
     19      13.0009      0.00000
     20      15.0186      0.00000
     21      15.0643      0.00000
     22      17.7536      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3320      2.00000
      2      -9.1581      2.00000
      3      -5.4861      2.00000
      4      -4.2907      2.00000
      5      -3.4941      2.00000
      6      -3.0487      2.00000
      7      -1.5965      2.00000
      8      -1.2870      2.00000
      9       5.4396      2.00000
     10       5.7443      2.00000
     11       7.0982      2.00000
     12       8.1032      2.00000
     13       8.6293      2.00000
     14       9.1853      2.00000
     15       9.2846      2.00000
     16       9.6631      2.00000
     17      11.2869      0.00000
     18      12.1248      0.00000
     19      14.3930      0.00000
     20      14.6615      0.00000
     21      16.6322      0.00000
     22      17.3847      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1455      2.00000
      2      -8.2679      2.00000
      3      -7.9029      2.00000
      4      -4.2377      2.00000
      5      -2.8644      2.00000
      6      -2.5205      2.00000
      7      -1.4049      2.00000
      8       0.0557      2.00000
      9       3.5356      2.00000
     10       5.8888      2.00000
     11       6.9967      2.00000
     12       7.0323      2.00000
     13       7.2434      2.00000
     14       9.8050      2.00000
     15       9.8966      2.00000
     16      11.0538      0.00000
     17      11.5730      0.00000
     18      12.4255      0.00000
     19      14.6990      0.00000
     20      15.6084      0.00000
     21      15.7743      0.00000
     22      18.3605      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8468      2.00000
      2      -8.2566      2.00000
      3      -7.0310      2.00000
      4      -6.6621      2.00000
      5      -1.0737      2.00000
      6      -0.7299      2.00000
      7       1.0540      2.00000
      8       2.3512      2.00000
      9       3.1648      2.00000
     10       3.3165      2.00000
     11       4.1124      2.00000
     12       5.8895      2.00000
     13       6.5256      2.00000
     14       8.4340      2.00000
     15       9.3657      2.00000
     16      11.2093      0.00000
     17      12.5907      0.00000
     18      12.9102      0.00000
     19      13.2963      0.00000
     20      13.3418      0.00000
     21      18.1141      0.00000
     22      18.2587      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0583      2.00000
      2      -8.2807      2.00000
      3      -7.5783      2.00000
      4      -4.8294      2.00000
      5      -1.1319      2.00000
      6      -0.8728      2.00000
      7      -0.5121      2.00000
      8       0.1372      2.00000
      9       2.7361      2.00000
     10       6.1212      2.00000
     11       6.3524      2.00000
     12       6.8813      2.00000
     13       7.3297      2.00000
     14       7.4752      2.00000
     15       8.1393      2.00000
     16      10.7862      0.00022
     17      11.1333      0.00000
     18      12.3526      0.00000
     19      13.2606      0.00000
     20      13.7183      0.00000
     21      17.2193      0.00000
     22      19.2346      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1608      2.00000
      2      -7.9725      2.00000
      3      -5.5037      2.00000
      4      -4.4602      2.00000
      5      -3.0764      2.00000
      6      -2.8351      2.00000
      7      -2.1528      2.00000
      8      -1.8339      2.00000
      9       5.6089      2.00000
     10       5.8423      2.00000
     11       6.2016      2.00000
     12       7.2716      2.00000
     13       8.8289      2.00000
     14       9.1965      2.00000
     15       9.7802      2.00000
     16      11.2349      0.00000
     17      11.4116      0.00000
     18      12.7932      0.00000
     19      14.0238      0.00000
     20      14.8446      0.00000
     21      15.9872      0.00000
     22      18.6706      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1905      2.00000
      2      -8.3005      2.00000
      3      -6.8612      2.00000
      4      -6.3509      2.00000
      5      -2.3236      2.00000
      6      -2.2310      2.00000
      7      -1.6371      2.00000
      8       1.1701      2.00000
      9       5.0938      2.00000
     10       5.4386      2.00000
     11       6.6397      2.00000
     12       6.8834      2.00000
     13       7.5958      2.00000
     14       7.9778      2.00000
     15       8.6956      2.00000
     16      10.1639      2.00000
     17      12.7200      0.00000
     18      12.8634      0.00000
     19      14.4508      0.00000
     20      14.5089      0.00000
     21      15.6903      0.00000
     22      19.3632      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7748      2.00000
      2      -8.4566      2.00000
      3      -8.1079      2.00000
      4      -7.3506      2.00000
      5      -0.8980      2.00000
      6       1.5977      2.00000
      7       1.7795      2.00000
      8       2.0623      2.00000
      9       3.0532      2.00000
     10       3.3057      2.00000
     11       3.9673      2.00000
     12       4.5658      2.00000
     13       6.5681      2.00000
     14       8.7014      2.00000
     15       9.3595      2.00000
     16       9.3629      2.00000
     17      11.6581      0.00000
     18      12.4689      0.00000
     19      13.5743      0.00000
     20      13.6862      0.00000
     21      16.6864      0.00000
     22      19.8122      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1370      2.00000
      2      -8.1259      2.00000
      3      -6.7002      2.00000
      4      -3.9665      2.00000
      5      -1.2827      2.00000
      6      -0.7188      2.00000
      7      -0.2399      2.00000
      8       2.1345      2.00000
      9       3.3158      2.00000
     10       3.7200      2.00000
     11       4.9371      2.00000
     12       6.4102      2.00000
     13       7.0714      2.00000
     14       7.5514      2.00000
     15       9.7819      2.00000
     16      10.3974      1.92837
     17      10.4460      1.73459
     18      10.8596      0.00000
     19      11.2442      0.00000
     20      13.9844      0.00000
     21      17.3594      0.00000
     22      17.5539      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8039      2.00000
      2      -8.0783      2.00000
      3      -5.7413      2.00000
      4      -4.6739      2.00000
      5      -2.9017      2.00000
      6      -1.3340      2.00000
      7      -0.7335      2.00000
      8       0.7455      2.00000
      9       2.7072      2.00000
     10       5.5363      2.00000
     11       6.1959      2.00000
     12       6.8705      2.00000
     13       6.9632      2.00000
     14       9.0716      2.00000
     15       9.2309      2.00000
     16       9.2677      2.00000
     17      10.8941      0.00000
     18      13.1540      0.00000
     19      13.4252      0.00000
     20      15.3339      0.00000
     21      15.6851      0.00000
     22      17.6098      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2853      2.00000
      2      -9.1809      2.00000
      3      -7.9926      2.00000
      4      -4.8050      2.00000
      5      -2.1971      2.00000
      6       0.5690      2.00000
      7       1.1491      2.00000
      8       1.8910      2.00000
      9       3.0639      2.00000
     10       4.0862      2.00000
     11       4.2404      2.00000
     12       6.1447      2.00000
     13       7.0437      2.00000
     14       7.3763      2.00000
     15       8.1522      2.00000
     16      10.2039      1.99999
     17      11.7499      0.00000
     18      12.5378      0.00000
     19      14.2764      0.00000
     20      14.3753      0.00000
     21      14.7139      0.00000
     22      19.3256      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1955      2.00000
      2      -9.2676      2.00000
      3      -6.8282      2.00000
      4      -5.8673      2.00000
      5       0.8153      2.00000
      6       1.4944      2.00000
      7       2.1528      2.00000
      8       2.6103      2.00000
      9       2.6309      2.00000
     10       3.4025      2.00000
     11       5.0825      2.00000
     12       5.3336      2.00000
     13       5.4527      2.00000
     14       5.6800      2.00000
     15       6.2987      2.00000
     16      10.3148      1.99701
     17      12.1986      0.00000
     18      12.2386      0.00000
     19      12.3802      0.00000
     20      13.2202      0.00000
     21      14.4890      0.00000
     22      19.2752      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
  9.428  12.519  -0.003   0.003   0.002   0.010  -0.014  -0.007
 12.519  16.622  -0.003   0.004   0.002   0.013  -0.019  -0.009
 -0.003  -0.003  -3.638   0.001   0.000   7.111  -0.003  -0.002
  0.003   0.004   0.001  -3.638  -0.003  -0.003   7.111   0.003
  0.002   0.002   0.000  -0.003  -3.636  -0.002   0.003   7.112
  0.010   0.013   7.111  -0.003  -0.002 -15.992   0.010   0.006
 -0.014  -0.019  -0.003   7.111   0.003   0.010 -15.993  -0.001
 -0.007  -0.009  -0.002   0.003   7.112   0.006  -0.001 -16.000
 total augmentation occupancy for first ion, spin component:           1
  8.670  -4.046  -0.711   0.906   0.505  -0.114   0.141   0.076
 -4.046   2.094   0.456  -0.548  -0.316   0.061  -0.074  -0.039
 -0.711   0.456   1.823   0.234   0.170   0.154   0.015   0.018
  0.906  -0.548   0.234   1.720   0.320   0.015   0.140   0.031
  0.505  -0.316   0.170   0.320   1.344   0.019   0.031   0.109
 -0.114   0.061   0.154   0.015   0.019   0.017   0.002   0.002
  0.141  -0.074   0.015   0.140   0.031   0.002   0.015   0.004
  0.076  -0.039   0.018   0.031   0.109   0.002   0.004   0.011


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


    CHARGE:  cpu time    0.0412: real time    0.0412
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1007: real time    0.1007
    STRESS:  cpu time    0.2630: real time    0.2630
    FORCOR:  cpu time    0.0250: real time    0.0250
    FORHAR:  cpu time    0.0062: real time    0.0062
    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   123.33301   123.33301   123.33301
  Ewald    -566.18952  -340.47985  -471.30963   106.68512   142.74160   156.41598
  Hartree    29.34911    65.26680    28.74313    23.44885    41.78724    23.90222
  E(xc)    -124.01808  -123.74743  -124.12494     0.32610     0.10064     0.15842
  Local      50.15656  -184.50835   -26.56870  -123.17072  -172.41468  -157.28532
  n-local   -16.73997   -25.69754   -24.08375    -1.33796    -5.08824    -5.20952
  augment    -2.99779    -3.07315    -3.07629    -0.02875    -0.03298    -0.12052
  Kinetic   513.18566   548.56717   551.51912    -4.19518    42.79172     9.90828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.07898    59.66066    54.43196     1.72745    49.88530    27.76953
  in kB     228.48120  2242.37274  2045.84953    64.92714  1874.96144  1043.73022
  external pressure =     1505.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.302E+02 -.511E+02 0.628E+02   -.328E+02 0.543E+02 -.685E+02   0.210E+01 -.388E+01 0.228E+01   -.112E-03 -.168E-04 0.486E-04
   -.302E+02 0.511E+02 -.628E+02   0.328E+02 -.543E+02 0.685E+02   -.210E+01 0.388E+01 -.228E+01   0.112E-03 0.168E-04 -.486E-04
   0.302E+02 -.511E+02 0.628E+02   -.328E+02 0.543E+02 -.685E+02   0.210E+01 -.388E+01 0.228E+01   -.112E-03 -.168E-04 0.486E-04
   -.302E+02 0.511E+02 -.628E+02   0.328E+02 -.543E+02 0.685E+02   -.210E+01 0.388E+01 -.228E+01   0.112E-03 0.168E-04 -.486E-04
   0.302E+02 -.511E+02 0.628E+02   -.328E+02 0.543E+02 -.685E+02   0.210E+01 -.388E+01 0.228E+01   -.112E-03 -.168E-04 0.486E-04
   -.302E+02 0.511E+02 -.628E+02   0.328E+02 -.543E+02 0.685E+02   -.210E+01 0.388E+01 -.228E+01   0.112E-03 0.168E-04 -.486E-04
   0.302E+02 -.511E+02 0.628E+02   -.328E+02 0.543E+02 -.685E+02   0.210E+01 -.388E+01 0.228E+01   -.112E-03 -.168E-04 0.486E-04
   -.302E+02 0.511E+02 -.628E+02   0.328E+02 -.543E+02 0.685E+02   -.210E+01 0.388E+01 -.228E+01   0.112E-03 0.168E-04 -.486E-04
 -----------------------------------------------------------------------------------------------
   -.131E-11 0.197E-11 -.645E-12   0.142E-13 0.284E-13 -.142E-13   -.888E-15 0.000E+00 -.178E-14   -.300E-14 0.149E-13 -.129E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.09243     -1.04042      1.57032        -0.524694     -0.713378     -3.487208
      2.74327     -0.81304      2.63966         0.524694      0.713378      3.487208
      2.59804     -0.46918     -0.79726        -0.524694     -0.713378     -3.487208
      3.24889     -0.24181      0.27208         0.524694      0.713378      3.487208
      1.33562     -2.59275      0.47169        -0.524694     -0.713378     -3.487208
      1.98646     -2.36538      1.54103         0.524694      0.713378      3.487208
      3.87599     -2.37046      1.17458        -0.524694     -0.713378     -3.487208
      4.52683     -2.14309      2.24392         0.524694      0.713378      3.487208
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -47.69898550 eV

  energy  without entropy=      -47.68966804  energy(sigma->0) =      -47.69432677
 
 d Force =-0.3555091E+00[-0.120E+01, 0.485E+00]  d Energy =-0.2461700E+00-0.109E+00
 d Force =-0.2710951E+02[-0.297E+02,-0.245E+02]  d Ewald  =-0.2699550E+02-0.114E+00


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


    POTLOK:  cpu time    0.0258: real time    0.0259


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




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


    WAVPRE:  cpu time    0.0055: real time    0.0055
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0238: real time    0.0238
     LOOP+:  cpu time    4.5885: real time    4.5886


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


    POTLOK:  cpu time    0.0244: real time    0.0244
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.5613: real time    0.5613
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6488: real time    0.6488

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.3711367E+00  (-0.2480665E+01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6971367 magnetization 

 Broyden mixing:
  rms(total) = 0.15621E+00    rms(broyden)= 0.15616E+00
  rms(prec ) = 0.34166E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1397.69768613
  -Hartree energ DENC   =      -114.79887235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.67086678
  PAW double counting   =      3669.73476491    -3675.48956321
  entropy T*S    EENTRO =        -0.01057477
  eigenvalues    EBANDS =        54.98562926
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.07012169 eV

  energy without entropy =      -48.05954692  energy(sigma->0) =      -48.06483431


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7066: real time    0.7066
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7987: real time    0.7987

 eigenvalue-minimisations  :  1742
 total energy-change (2. order) : 0.1363323E-01  (-0.3820992E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6974577 magnetization 

 Broyden mixing:
  rms(total) = 0.10743E+00    rms(broyden)= 0.10743E+00
  rms(prec ) = 0.19533E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1481
  1.1481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1397.69768613
  -Hartree energ DENC   =      -112.84969133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.52962969
  PAW double counting   =      3605.72736098    -3611.41736872
  entropy T*S    EENTRO =        -0.00980082
  eigenvalues    EBANDS =        53.12575406
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.05648846 eV

  energy without entropy =      -48.04668763  energy(sigma->0) =      -48.05158805


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5762: real time    0.5762
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6532: real time    0.6532

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.1687641E-01  (-0.3251226E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7003015 magnetization 

 Broyden mixing:
  rms(total) = 0.32733E-01    rms(broyden)= 0.32733E-01
  rms(prec ) = 0.41734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5806
  1.2036  1.9577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1397.69768613
  -Hartree energ DENC   =      -111.46690968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.42806318
  PAW double counting   =      3455.62014727    -3461.25853327
  entropy T*S    EENTRO =        -0.00894239
  eigenvalues    EBANDS =        51.80893514
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.03961205 eV

  energy without entropy =      -48.03066966  energy(sigma->0) =      -48.03514086


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0219: real time    0.0219
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5004: real time    0.5004
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5676: real time    0.5676

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.9816993E-04  (-0.3975168E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7006885 magnetization 

 Broyden mixing:
  rms(total) = 0.16301E-01    rms(broyden)= 0.16301E-01
  rms(prec ) = 0.18479E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8514
  1.0066  1.9669  2.5807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1397.69768613
  -Hartree energ DENC   =      -111.45016092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.42473688
  PAW double counting   =      3410.82984421    -3416.46327705
  entropy T*S    EENTRO =        -0.00893884
  eigenvalues    EBANDS =        51.79045782
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.03971022 eV

  energy without entropy =      -48.03077138  energy(sigma->0) =      -48.03524080


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4682: real time    0.4683
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5350: real time    0.5350

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) : 0.1792869E-04  (-0.7468291E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7006416 magnetization 

 Broyden mixing:
  rms(total) = 0.24607E-02    rms(broyden)= 0.24606E-02
  rms(prec ) = 0.30931E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5943
  2.3915  1.0009  1.6963  1.2886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1397.69768613
  -Hartree energ DENC   =      -111.49216245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.42608026
  PAW double counting   =      3377.63441225    -3383.26698181
  entropy T*S    EENTRO =        -0.00896753
  eigenvalues    EBANDS =        51.83029929
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.03969229 eV

  energy without entropy =      -48.03072476  energy(sigma->0) =      -48.03520853


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4443: real time    0.4443
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5104: real time    0.5104

 eigenvalue-minimisations  :  1476
 total energy-change (2. order) : 0.2117088E-05  (-0.8718350E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7006659 magnetization 

 Broyden mixing:
  rms(total) = 0.86038E-03    rms(broyden)= 0.86037E-03
  rms(prec ) = 0.11837E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6652
  2.5087  2.0467  1.7773  0.9966  0.9966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1397.69768613
  -Hartree energ DENC   =      -111.47210040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.42448501
  PAW double counting   =      3372.98848743    -3378.62043864
  entropy T*S    EENTRO =        -0.00895647
  eigenvalues    EBANDS =        51.81120521
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.03969017 eV

  energy without entropy =      -48.03073371  energy(sigma->0) =      -48.03521194


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0282: real time    0.0282
    SETDIJ:  cpu time    0.0044: real time    0.0044
     EDDAV:  cpu time    0.3370: real time    0.3370
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3702: real time    0.3702

 eigenvalue-minimisations  :   716
 total energy-change (2. order) : 0.8782572E-06  (-0.9013046E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7006659 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1397.69768613
  -Hartree energ DENC   =      -111.47250461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.42443966
  PAW double counting   =      3371.60269073    -3377.23476758
  entropy T*S    EENTRO =        -0.00895659
  eigenvalues    EBANDS =        51.81178139
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.03968930 eV

  energy without entropy =      -48.03073271  energy(sigma->0) =      -48.03521100


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9532       2 -44.9532       3 -44.9532       4 -44.9532       5 -44.9532
       6 -44.9532       7 -44.9532       8 -44.9532
 
 
 
 E-fermi :  10.6023     XC(G=0): -13.7409     alpha+bet :-18.8091

 Fermi energy:        10.6023182889

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8618      2.00000
      2      -6.5705      2.00000
      3      -3.9884      2.00000
      4      -3.9621      2.00000
      5      -2.4794      2.00000
      6      -1.8237      2.00000
      7      -0.8009      2.00000
      8       2.2351      2.00000
      9       4.0020      2.00000
     10       4.6781      2.00000
     11       6.3854      2.00000
     12       7.8974      2.00000
     13       8.3408      2.00000
     14       8.7902      2.00000
     15       9.1996      2.00000
     16       9.3926      2.00000
     17       9.4899      2.00000
     18      10.2197      2.00000
     19      10.4962      1.86641
     20      11.1111      0.00000
     21      16.7288      0.00000
     22      16.7847      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6502      2.00000
      2      -7.6592      2.00000
      3      -7.1869      2.00000
      4      -3.8945      2.00000
      5      -1.1761      2.00000
      6      -0.7804      2.00000
      7       0.8741      2.00000
      8       3.7645      2.00000
      9       3.8079      2.00000
     10       3.9253      2.00000
     11       4.8225      2.00000
     12       7.0795      2.00000
     13       7.1911      2.00000
     14       7.9595      2.00000
     15       8.6527      2.00000
     16       8.7331      2.00000
     17      10.9982      0.00000
     18      11.7059      0.00000
     19      11.8305      0.00000
     20      12.7638      0.00000
     21      16.9448      0.00000
     22      17.8072      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.3377      2.00000
      2      -8.2480      2.00000
      3      -7.0678      2.00000
      4      -4.6431      2.00000
      5      -0.6587      2.00000
      6       0.9456      2.00000
      7       1.9049      2.00000
      8       2.4159      2.00000
      9       3.5552      2.00000
     10       4.0118      2.00000
     11       4.3879      2.00000
     12       5.5297      2.00000
     13       6.8521      2.00000
     14       7.3370      2.00000
     15       8.0757      2.00000
     16       9.4824      2.00000
     17      11.1805      0.00000
     18      13.0389      0.00000
     19      13.5877      0.00000
     20      13.8037      0.00000
     21      15.5824      0.00000
     22      16.5373      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7618      2.00000
      2      -6.0320      2.00000
      3      -5.5032      2.00000
      4      -5.0622      2.00000
      5      -0.6288      2.00000
      6      -0.4928      2.00000
      7       0.2029      2.00000
      8       2.1084      2.00000
      9       2.7841      2.00000
     10       2.8773      2.00000
     11       6.8831      2.00000
     12       7.1632      2.00000
     13       7.4716      2.00000
     14       7.8860      2.00000
     15       8.4227      2.00000
     16      10.3606      1.99937
     17      10.6618      0.40031
     18      11.7058      0.00000
     19      11.8064      0.00000
     20      12.2238      0.00000
     21      14.6967      0.00000
     22      16.5312      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6317      2.00000
      2      -8.8684      2.00000
      3      -4.0693      2.00000
      4      -3.0577      2.00000
      5      -2.8738      2.00000
      6      -2.1385      2.00000
      7      -0.2893      2.00000
      8       2.9879      2.00000
      9       3.8432      2.00000
     10       5.3009      2.00000
     11       5.4690      2.00000
     12       6.1374      2.00000
     13       6.2247      2.00000
     14       6.9631      2.00000
     15       9.6301      2.00000
     16       9.9779      2.00000
     17      11.3130      0.00000
     18      12.1496      0.00000
     19      12.5938      0.00000
     20      14.9618      0.00000
     21      16.6675      0.00000
     22      16.8937      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1902      2.00000
      2      -8.8192      2.00000
      3      -7.4501      2.00000
      4      -3.8266      2.00000
      5      -1.5112      2.00000
      6      -0.4297      2.00000
      7       0.2937      2.00000
      8       0.4263      2.00000
      9       2.4284      2.00000
     10       4.4165      2.00000
     11       6.3500      2.00000
     12       6.9801      2.00000
     13       7.9269      2.00000
     14       8.3474      2.00000
     15      10.2205      2.00000
     16      10.3007      1.99998
     17      11.4254      0.00000
     18      12.1215      0.00000
     19      13.7170      0.00000
     20      14.8873      0.00000
     21      17.0187      0.00000
     22      17.6324      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.7702      2.00000
      2      -7.7419      2.00000
      3      -6.8770      2.00000
      4      -5.8730      2.00000
      5      -1.3876      2.00000
      6      -0.6307      2.00000
      7       0.9283      2.00000
      8       2.8429      2.00000
      9       3.4868      2.00000
     10       3.8159      2.00000
     11       4.0884      2.00000
     12       4.8882      2.00000
     13       6.4869      2.00000
     14      10.5265      1.71631
     15      10.7909      0.00767
     16      10.8127      0.00293
     17      11.2226      0.00000
     18      12.7450      0.00000
     19      14.7505      0.00000
     20      14.9908      0.00000
     21      17.0232      0.00000
     22      18.2609      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8469      2.00000
      2      -7.8182      2.00000
      3      -5.7902      2.00000
      4      -4.7186      2.00000
      5      -0.5314      2.00000
      6      -0.2948      2.00000
      7       1.1828      2.00000
      8       1.3967      2.00000
      9       1.8346      2.00000
     10       3.6447      2.00000
     11       4.4189      2.00000
     12       6.8316      2.00000
     13       7.6577      2.00000
     14       8.5243      2.00000
     15       8.9273      2.00000
     16       9.9359      2.00000
     17      10.2713      2.00000
     18      14.0679      0.00000
     19      14.5181      0.00000
     20      14.6497      0.00000
     21      15.7342      0.00000
     22      16.6964      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8895      2.00000
      2      -8.4259      2.00000
      3      -3.9838      2.00000
      4      -3.5204      2.00000
      5      -2.5549      2.00000
      6      -1.9577      2.00000
      7       0.1544      2.00000
      8       1.5123      2.00000
      9       4.1676      2.00000
     10       4.3562      2.00000
     11       4.8060      2.00000
     12       5.2259      2.00000
     13       8.1356      2.00000
     14       8.6428      2.00000
     15       9.6362      2.00000
     16       9.9865      2.00000
     17      10.4620      1.95273
     18      12.5517      0.00000
     19      13.9057      0.00000
     20      13.9935      0.00000
     21      15.9148      0.00000
     22      18.1738      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3691      2.00000
      2      -7.1613      2.00000
      3      -6.3445      2.00000
      4      -5.2355      2.00000
      5      -1.5007      2.00000
      6      -1.3847      2.00000
      7       0.2930      2.00000
      8       1.0916      2.00000
      9       2.4302      2.00000
     10       3.1442      2.00000
     11       5.6163      2.00000
     12       7.3213      2.00000
     13       8.3086      2.00000
     14       8.8968      2.00000
     15      10.5028      1.84059
     16      11.4901      0.00000
     17      11.9559      0.00000
     18      13.3527      0.00000
     19      13.8813      0.00000
     20      14.2250      0.00000
     21      15.6236      0.00000
     22      19.1936      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.6383      2.00000
      2      -8.1829      2.00000
      3      -8.1586      2.00000
      4      -6.1927      2.00000
      5      -0.5090      2.00000
      6       0.3152      2.00000
      7       1.5084      2.00000
      8       2.6945      2.00000
      9       2.8295      2.00000
     10       4.0080      2.00000
     11       4.0696      2.00000
     12       5.0664      2.00000
     13       7.6512      2.00000
     14       8.0793      2.00000
     15       8.6856      2.00000
     16      11.7729      0.00000
     17      12.1513      0.00000
     18      12.9380      0.00000
     19      13.7213      0.00000
     20      14.1435      0.00000
     21      16.0053      0.00000
     22      18.9332      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1360      2.00000
      2      -8.8797      2.00000
      3      -5.8741      2.00000
      4      -5.4926      2.00000
      5      -0.0539      2.00000
      6       0.3407      2.00000
      7       2.0343      2.00000
      8       2.5394      2.00000
      9       3.4783      2.00000
     10       3.4895      2.00000
     11       4.6186      2.00000
     12       5.6262      2.00000
     13       6.7473      2.00000
     14       6.9985      2.00000
     15       8.2534      2.00000
     16       9.8403      2.00000
     17      11.4209      0.00000
     18      11.6635      0.00000
     19      12.1998      0.00000
     20      13.6629      0.00000
     21      17.6206      0.00000
     22      18.4989      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9458      2.00000
      2      -6.1543      2.00000
      3      -4.3815      2.00000
      4      -3.2434      2.00000
      5      -2.8717      2.00000
      6      -1.7198      2.00000
      7      -1.2111      2.00000
      8       2.5703      2.00000
      9       3.7503      2.00000
     10       4.4620      2.00000
     11       4.8108      2.00000
     12       7.5825      2.00000
     13       7.7859      2.00000
     14       9.4225      2.00000
     15       9.5321      2.00000
     16       9.5517      2.00000
     17       9.9139      2.00000
     18      11.3505      0.00000
     19      11.6922      0.00000
     20      11.9973      0.00000
     21      15.1065      0.00000
     22      16.7950      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0547      2.00000
      2      -6.8531      2.00000
      3      -6.3909      2.00000
      4      -4.8730      2.00000
      5      -1.5246      2.00000
      6      -0.3000      2.00000
      7       1.5472      2.00000
      8       1.9595      2.00000
      9       2.0582      2.00000
     10       3.4505      2.00000
     11       5.5263      2.00000
     12       7.4789      2.00000
     13       7.8311      2.00000
     14       8.3716      2.00000
     15       9.4686      2.00000
     16       9.6422      2.00000
     17      10.7692      0.01825
     18      11.3600      0.00000
     19      12.9034      0.00000
     20      14.0299      0.00000
     21      15.1884      0.00000
     22      17.5065      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7800      2.00000
      2      -8.9135      2.00000
      3      -6.6616      2.00000
      4      -6.0183      2.00000
      5       0.8331      2.00000
      6       1.9647      2.00000
      7       2.6471      2.00000
      8       2.8854      2.00000
      9       3.1330      2.00000
     10       4.5211      2.00000
     11       4.6304      2.00000
     12       4.8145      2.00000
     13       5.0492      2.00000
     14       6.7965      2.00000
     15       7.5636      2.00000
     16      10.3664      1.99915
     17      10.9835      0.00000
     18      12.3009      0.00000
     19      12.4596      0.00000
     20      13.0053      0.00000
     21      15.1743      0.00000
     22      18.6226      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5169      2.00000
      2      -6.3327      2.00000
      3      -6.0860      2.00000
      4      -5.7337      2.00000
      5      -0.1675      2.00000
      6       0.0445      2.00000
      7       0.7575      2.00000
      8       3.1029      2.00000
      9       4.4329      2.00000
     10       5.3166      2.00000
     11       5.7890      2.00000
     12       6.1572      2.00000
     13       6.9376      2.00000
     14       7.3191      2.00000
     15       7.7390      2.00000
     16       7.8697      2.00000
     17       9.9395      2.00000
     18      10.0981      2.00000
     19      11.0541      0.00000
     20      12.3679      0.00000
     21      15.0460      0.00000
     22      18.2906      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.0139      2.00000
      2      -7.3781      2.00000
      3      -6.6536      2.00000
      4      -4.0634      2.00000
      5      -1.1385      2.00000
      6      -0.3262      2.00000
      7       0.9228      2.00000
      8       2.1317      2.00000
      9       2.6200      2.00000
     10       4.5676      2.00000
     11       5.0269      2.00000
     12       6.7696      2.00000
     13       7.2624      2.00000
     14       8.3112      2.00000
     15       8.6032      2.00000
     16      10.7897      0.00807
     17      11.1095      0.00000
     18      11.4170      0.00000
     19      12.3803      0.00000
     20      12.5158      0.00000
     21      16.2206      0.00000
     22      18.3935      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3487      2.00000
      2      -8.3226      2.00000
      3      -5.2646      2.00000
      4      -4.6474      2.00000
      5      -2.1069      2.00000
      6      -1.2101      2.00000
      7      -1.0765      2.00000
      8       2.4116      2.00000
      9       3.7580      2.00000
     10       5.0942      2.00000
     11       5.7368      2.00000
     12       6.8202      2.00000
     13       7.3500      2.00000
     14       7.8813      2.00000
     15       9.8666      2.00000
     16      10.2149      2.00000
     17      11.0976      0.00000
     18      13.5345      0.00000
     19      13.6562      0.00000
     20      13.9705      0.00000
     21      16.3331      0.00000
     22      17.1023      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1587      2.00000
      2      -8.5327      2.00000
      3      -8.4378      2.00000
      4      -2.8168      2.00000
      5      -0.8747      2.00000
      6      -0.7645      2.00000
      7       0.1890      2.00000
      8       0.4961      2.00000
      9       3.1648      2.00000
     10       4.9290      2.00000
     11       5.5491      2.00000
     12       6.7939      2.00000
     13       7.9678      2.00000
     14       8.2143      2.00000
     15       8.5371      2.00000
     16      10.1102      2.00000
     17      10.5224      1.74135
     18      14.3213      0.00000
     19      14.3537      0.00000
     20      15.1378      0.00000
     21      15.3900      0.00000
     22      17.7521      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3820      2.00000
      2      -8.8839      2.00000
      3      -6.0928      2.00000
      4      -4.6291      2.00000
      5      -0.2500      2.00000
      6       0.8312      2.00000
      7       0.9405      2.00000
      8       2.4810      2.00000
      9       3.7116      2.00000
     10       3.9830      2.00000
     11       4.8608      2.00000
     12       4.9283      2.00000
     13       6.1783      2.00000
     14       7.9233      2.00000
     15       9.0413      2.00000
     16      10.4720      1.93459
     17      10.7303      0.07036
     18      11.7130      0.00000
     19      12.9639      0.00000
     20      13.6187      0.00000
     21      16.7768      0.00000
     22      17.8758      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9734      2.00000
      2      -8.0721      2.00000
      3      -6.0276      2.00000
      4      -5.8220      2.00000
      5      -1.5940      2.00000
      6      -1.2998      2.00000
      7       0.9023      2.00000
      8       1.9429      2.00000
      9       3.1433      2.00000
     10       3.8931      2.00000
     11       6.1158      2.00000
     12       7.1841      2.00000
     13       8.3796      2.00000
     14       9.0176      2.00000
     15       9.1834      2.00000
     16       9.6435      2.00000
     17      11.5949      0.00000
     18      12.5161      0.00000
     19      13.5254      0.00000
     20      14.9234      0.00000
     21      15.3232      0.00000
     22      18.0183      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1203      2.00000
      2      -8.8878      2.00000
      3      -5.1820      2.00000
      4      -3.9393      2.00000
      5      -3.1062      2.00000
      6      -3.0572      2.00000
      7      -1.2073      2.00000
      8      -1.0895      2.00000
      9       5.4450      2.00000
     10       5.7983      2.00000
     11       7.2722      2.00000
     12       8.6240      2.00000
     13       8.7068      2.00000
     14       9.5558      2.00000
     15       9.9330      2.00000
     16      10.2713      2.00000
     17      11.4462      0.00000
     18      12.1719      0.00000
     19      14.3619      0.00000
     20      14.7268      0.00000
     21      17.1039      0.00000
     22      17.6770      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8689      2.00000
      2      -8.0284      2.00000
      3      -7.6331      2.00000
      4      -3.8339      2.00000
      5      -2.9217      2.00000
      6      -2.4873      2.00000
      7      -0.9716      2.00000
      8       0.6161      2.00000
      9       3.6069      2.00000
     10       5.9294      2.00000
     11       7.1589      2.00000
     12       7.8597      2.00000
     13       7.9693      2.00000
     14       9.7299      2.00000
     15      10.0237      2.00000
     16      11.4426      0.00000
     17      11.5448      0.00000
     18      12.7313      0.00000
     19      14.4285      0.00000
     20      15.8808      0.00000
     21      16.2640      0.00000
     22      18.2220      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6424      2.00000
      2      -7.9624      2.00000
      3      -6.7346      2.00000
      4      -6.3516      2.00000
      5      -1.1013      2.00000
      6      -0.6768      2.00000
      7       1.0701      2.00000
      8       2.8681      2.00000
      9       3.6894      2.00000
     10       4.0112      2.00000
     11       4.8396      2.00000
     12       6.0523      2.00000
     13       6.6377      2.00000
     14       8.4809      2.00000
     15       9.3911      2.00000
     16      11.0798      0.00000
     17      12.3406      0.00000
     18      13.4578      0.00000
     19      13.6440      0.00000
     20      13.7067      0.00000
     21      17.9635      0.00000
     22      18.0911      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8410      2.00000
      2      -8.0395      2.00000
      3      -7.3069      2.00000
      4      -4.4353      2.00000
      5      -0.7989      2.00000
      6      -0.7041      2.00000
      7      -0.5244      2.00000
      8       0.6419      2.00000
      9       2.8106      2.00000
     10       6.4882      2.00000
     11       6.7035      2.00000
     12       6.8765      2.00000
     13       7.4827      2.00000
     14       8.2202      2.00000
     15       8.2922      2.00000
     16      11.2103      0.00000
     17      11.3731      0.00000
     18      12.2570      0.00000
     19      13.5409      0.00000
     20      13.7069      0.00000
     21      17.2530      0.00000
     22      19.1954      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9379      2.00000
      2      -7.7024      2.00000
      3      -5.1693      2.00000
      4      -4.1354      2.00000
      5      -2.8034      2.00000
      6      -2.6766      2.00000
      7      -2.1742      2.00000
      8      -1.2873      2.00000
      9       5.4690      2.00000
     10       5.9533      2.00000
     11       6.3440      2.00000
     12       7.4195      2.00000
     13       9.8563      2.00000
     14       9.9032      2.00000
     15       9.9998      2.00000
     16      11.7116      0.00000
     17      11.8985      0.00000
     18      12.6667      0.00000
     19      13.6730      0.00000
     20      14.8561      0.00000
     21      16.3972      0.00000
     22      18.6315      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9342      2.00000
      2      -8.0446      2.00000
      3      -6.5826      2.00000
      4      -6.0541      2.00000
      5      -2.3540      2.00000
      6      -1.8344      2.00000
      7      -1.5873      2.00000
      8       1.8223      2.00000
      9       5.2191      2.00000
     10       5.5751      2.00000
     11       6.9936      2.00000
     12       7.5073      2.00000
     13       7.6904      2.00000
     14       8.1368      2.00000
     15       9.3084      2.00000
     16      10.4258      1.98744
     17      12.7412      0.00000
     18      13.2777      0.00000
     19      14.3504      0.00000
     20      14.4761      0.00000
     21      15.6959      0.00000
     22      18.7295      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5356      2.00000
      2      -8.2084      2.00000
      3      -7.8656      2.00000
      4      -7.0362      2.00000
      5      -0.9145      2.00000
      6       1.7229      2.00000
      7       2.1098      2.00000
      8       2.1627      2.00000
      9       3.3468      2.00000
     10       3.8095      2.00000
     11       4.6574      2.00000
     12       5.3724      2.00000
     13       6.6486      2.00000
     14       8.7123      2.00000
     15       9.3647      2.00000
     16       9.5462      2.00000
     17      11.7467      0.00000
     18      12.6168      0.00000
     19      13.4565      0.00000
     20      14.0326      0.00000
     21      16.5015      0.00000
     22      19.7665      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9509      2.00000
      2      -7.8606      2.00000
      3      -6.3920      2.00000
      4      -3.5731      2.00000
      5      -1.2103      2.00000
      6      -0.1628      2.00000
      7       0.2522      2.00000
      8       2.1286      2.00000
      9       3.4798      2.00000
     10       3.6903      2.00000
     11       4.8856      2.00000
     12       6.5873      2.00000
     13       7.6282      2.00000
     14       8.5394      2.00000
     15       9.7794      2.00000
     16      10.5434      1.59555
     17      10.6225      0.77577
     18      10.7248      0.08320
     19      11.3452      0.00000
     20      13.9124      0.00000
     21      17.1259      0.00000
     22      17.6877      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6143      2.00000
      2      -7.8217      2.00000
      3      -5.4142      2.00000
      4      -4.3540      2.00000
      5      -2.4868      2.00000
      6      -0.7610      2.00000
      7      -0.6383      2.00000
      8       0.7573      2.00000
      9       2.7622      2.00000
     10       5.6619      2.00000
     11       6.0607      2.00000
     12       7.0606      2.00000
     13       7.2259      2.00000
     14       9.3398      2.00000
     15       9.9161      2.00000
     16      10.1748      2.00000
     17      11.0289      0.00000
     18      12.8994      0.00000
     19      13.3765      0.00000
     20      15.2093      0.00000
     21      15.9774      0.00000
     22      17.7167      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0652      2.00000
      2      -8.9504      2.00000
      3      -7.7456      2.00000
      4      -4.4354      2.00000
      5      -1.8005      2.00000
      6       0.6070      2.00000
      7       1.7730      2.00000
      8       1.9760      2.00000
      9       3.1414      2.00000
     10       4.2198      2.00000
     11       4.4893      2.00000
     12       6.2904      2.00000
     13       7.2108      2.00000
     14       8.2373      2.00000
     15       8.8036      2.00000
     16       9.9885      2.00000
     17      11.9257      0.00000
     18      12.2188      0.00000
     19      14.1338      0.00000
     20      14.6362      0.00000
     21      14.7679      0.00000
     22      19.5127      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9911      2.00000
      2      -9.0320      2.00000
      3      -6.5382      2.00000
      4      -5.5396      2.00000
      5       0.9421      2.00000
      6       1.7001      2.00000
      7       2.7235      2.00000
      8       2.8861      2.00000
      9       2.9252      2.00000
     10       3.7004      2.00000
     11       5.1309      2.00000
     12       5.5459      2.00000
     13       5.8404      2.00000
     14       6.2340      2.00000
     15       6.5439      2.00000
     16       9.9822      2.00000
     17      12.2070      0.00000
     18      12.2149      0.00000
     19      12.2566      0.00000
     20      13.5056      0.00000
     21      14.4964      0.00000
     22      19.2726      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
  9.419  12.508  -0.003   0.002   0.001   0.011  -0.010  -0.004
 12.508  16.607  -0.003   0.003   0.001   0.014  -0.013  -0.005
 -0.003  -0.003  -3.637   0.002   0.001   7.113  -0.005  -0.003
  0.002   0.003   0.002  -3.635  -0.001  -0.005   7.110   0.000
  0.001   0.001   0.001  -0.001  -3.636  -0.003   0.000   7.115
  0.011   0.014   7.113  -0.005  -0.003 -16.001   0.012   0.009
 -0.010  -0.013  -0.005   7.110   0.000   0.012 -16.000   0.004
 -0.004  -0.005  -0.003   0.000   7.115   0.009   0.004 -16.015
 total augmentation occupancy for first ion, spin component:           1
  8.109  -3.743  -0.747   0.765   0.413  -0.119   0.121   0.063
 -3.743   1.942   0.471  -0.477  -0.267   0.064  -0.064  -0.033
 -0.747   0.471   1.820   0.186   0.152   0.149   0.009   0.015
  0.765  -0.477   0.186   1.619   0.267   0.009   0.128   0.025
  0.413  -0.267   0.152   0.267   1.281   0.015   0.025   0.104
 -0.119   0.064   0.149   0.009   0.015   0.016   0.001   0.002
  0.121  -0.064   0.009   0.128   0.025   0.001   0.013   0.003
  0.063  -0.033   0.015   0.025   0.104   0.002   0.003   0.011


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


    CHARGE:  cpu time    0.0547: real time    0.0547
    FORLOC:  cpu time    0.0025: real time    0.0025
    FORNL :  cpu time    0.1391: real time    0.1391
    STRESS:  cpu time    0.3160: real time    0.3160
    FORCOR:  cpu time    0.0285: real time    0.0285
    FORHAR:  cpu time    0.0070: real time    0.0070
    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   123.33301   123.33301   123.33301
  Ewald    -566.87937  -337.29056  -493.52993    90.62767   107.74605   127.63546
  Hartree    25.52757    60.34703    25.59829    20.96735    34.63677    20.62864
  E(xc)    -123.10362  -122.88629  -123.25414     0.28951     0.01960     0.12741
  Local      55.23777  -182.02081    -9.08909  -108.47475  -135.43276  -132.86129
  n-local   -14.77189   -25.97913   -22.66144    -1.65083    -5.26799    -5.03509
  augment    -2.83581    -2.89426    -2.82462     0.01565     0.01566    -0.04384
  Kinetic   501.22102   547.50962   546.65639    -1.12661    46.05726    10.55067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.27132    60.11861    44.22848     0.64798    47.77460    21.00198
  in kB     -85.36866  2259.58476  1662.34736    24.35463  1795.62962   789.36871
  external pressure =     1278.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.265E+02 -.530E+02 0.563E+02   -.276E+02 0.566E+02 -.597E+02   0.240E+01 -.343E+01 0.313E+01   0.764E-05 0.783E-04 -.161E-03
   -.265E+02 0.530E+02 -.563E+02   0.276E+02 -.566E+02 0.597E+02   -.240E+01 0.343E+01 -.313E+01   -.764E-05 -.783E-04 0.161E-03
   0.265E+02 -.530E+02 0.563E+02   -.276E+02 0.566E+02 -.597E+02   0.240E+01 -.343E+01 0.313E+01   0.764E-05 0.783E-04 -.161E-03
   -.265E+02 0.530E+02 -.563E+02   0.276E+02 -.566E+02 0.597E+02   -.240E+01 0.343E+01 -.313E+01   -.764E-05 -.783E-04 0.161E-03
   0.265E+02 -.530E+02 0.563E+02   -.276E+02 0.566E+02 -.597E+02   0.240E+01 -.343E+01 0.313E+01   0.764E-05 0.783E-04 -.161E-03
   -.265E+02 0.530E+02 -.563E+02   0.276E+02 -.566E+02 0.597E+02   -.240E+01 0.343E+01 -.313E+01   -.764E-05 -.783E-04 0.161E-03
   0.265E+02 -.530E+02 0.563E+02   -.276E+02 0.566E+02 -.597E+02   0.240E+01 -.343E+01 0.313E+01   0.764E-05 0.783E-04 -.161E-03
   -.265E+02 0.530E+02 -.563E+02   0.276E+02 -.566E+02 0.597E+02   -.240E+01 0.343E+01 -.313E+01   -.764E-05 -.783E-04 0.161E-03
 -----------------------------------------------------------------------------------------------
   0.243E-11 -.597E-12 -.217E-12   0.355E-14 -.711E-14 0.711E-14   -.444E-15 -.178E-14 -.222E-14   -.104E-13 0.944E-14 -.738E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.07469     -1.03824      1.54204         1.278591      0.225067     -0.300126
      2.76101     -0.81522      2.66794        -1.278591     -0.225067      0.300126
      2.58030     -0.46700     -0.82555         1.278591      0.225067     -0.300126
      3.26662     -0.24398      0.30036        -1.278591     -0.225067      0.300126
      1.31788     -2.59058      0.44341         1.278591      0.225067     -0.300126
      2.00420     -2.36755      1.56931        -1.278591     -0.225067      0.300126
      3.85825     -2.36828      1.14630         1.278591      0.225067     -0.300126
      4.54457     -2.14526      2.27220        -1.278591     -0.225067      0.300126
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.03968930 eV

  energy  without entropy=      -48.03073271  energy(sigma->0) =      -48.03521100
 
 d Force = 0.3707060E+00[-0.110E+00, 0.851E+00]  d Energy = 0.3407038E+00 0.300E-01
 d Force = 0.1976398E+02[ 0.184E+02, 0.211E+02]  d Ewald  = 0.1972083E+02 0.431E-01


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


    POTLOK:  cpu time    0.0292: real time    0.0292


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




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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0266: real time    0.0266
     LOOP+:  cpu time    4.6996: real time    4.6997


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


    POTLOK:  cpu time    0.0274: real time    0.0274
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5920: real time    0.5920
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6826: real time    0.6826

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) :-0.7915486E-02  (-0.6717293E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7054414 magnetization 

 Broyden mixing:
  rms(total) = 0.24886E-01    rms(broyden)= 0.24878E-01
  rms(prec ) = 0.52442E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1394.58338426
  -Hartree energ DENC   =      -112.83644194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.50240535
  PAW double counting   =      3371.52711272    -3377.15921638
  entropy T*S    EENTRO =        -0.00884912
  eigenvalues    EBANDS =        49.97545416
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04760566 eV

  energy without entropy =      -48.03875654  energy(sigma->0) =      -48.04318110


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6794: real time    0.6794
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0444: real time    0.0444
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7562: real time    0.7562

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2554770E-03  (-0.9283716E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7058737 magnetization 

 Broyden mixing:
  rms(total) = 0.16514E-01    rms(broyden)= 0.16513E-01
  rms(prec ) = 0.31612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8420
  1.8420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1394.58338426
  -Hartree energ DENC   =      -113.12050586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.52291003
  PAW double counting   =      3385.52719452    -3391.16787702
  entropy T*S    EENTRO =        -0.00882256
  eigenvalues    EBANDS =        50.24782115
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04735018 eV

  energy without entropy =      -48.03852763  energy(sigma->0) =      -48.04293891


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0215: real time    0.0215
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4394: real time    0.4394
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5060: real time    0.5060

 eigenvalue-minimisations  :  1444
 total energy-change (2. order) : 0.4583848E-03  (-0.1299265E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7053411 magnetization 

 Broyden mixing:
  rms(total) = 0.29452E-02    rms(broyden)= 0.29449E-02
  rms(prec ) = 0.49129E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6072
  1.1825  2.0319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1394.58338426
  -Hartree energ DENC   =      -113.43476651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.54626593
  PAW double counting   =      3411.15128880    -3416.80316284
  entropy T*S    EENTRO =        -0.00880220
  eigenvalues    EBANDS =        50.55035546
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04689180 eV

  energy without entropy =      -48.03808960  energy(sigma->0) =      -48.04249070


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4574: real time    0.4575
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5236: real time    0.5236

 eigenvalue-minimisations  :  1554
 total energy-change (2. order) :-0.3157681E-05  (-0.1303673E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7053598 magnetization 

 Broyden mixing:
  rms(total) = 0.22207E-02    rms(broyden)= 0.22207E-02
  rms(prec ) = 0.26693E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9672
  1.0749  2.9372  1.8896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1394.58338426
  -Hartree energ DENC   =      -113.38586132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.54302453
  PAW double counting   =      3412.19491907    -3417.84551341
  entropy T*S    EENTRO =        -0.00880319
  eigenvalues    EBANDS =        50.50340982
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04689496 eV

  energy without entropy =      -48.03809176  energy(sigma->0) =      -48.04249336


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4161: real time    0.4161
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.4823: real time    0.4823

 eigenvalue-minimisations  :  1350
 total energy-change (2. order) :-0.2150410E-05  (-0.2725706E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7053687 magnetization 

 Broyden mixing:
  rms(total) = 0.15057E-03    rms(broyden)= 0.15056E-03
  rms(prec ) = 0.28860E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6047
  2.3703  1.7926  1.2035  1.0525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1394.58338426
  -Hartree energ DENC   =      -113.38517192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.54335309
  PAW double counting   =      3417.46914046    -3423.11995391
  entropy T*S    EENTRO =        -0.00880200
  eigenvalues    EBANDS =        50.50260762
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04689711 eV

  energy without entropy =      -48.03809510  energy(sigma->0) =      -48.04249610


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3252: real time    0.3252
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3487: real time    0.3487

 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.8182997E-07  (-0.2025340E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7053687 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1394.58338426
  -Hartree energ DENC   =      -113.38626763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.54340885
  PAW double counting   =      3417.33945262    -3422.99025144
  entropy T*S    EENTRO =        -0.00880209
  eigenvalues    EBANDS =        50.50363310
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04689702 eV

  energy without entropy =      -48.03809493  energy(sigma->0) =      -48.04249598


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9607       2 -44.9607       3 -44.9607       4 -44.9607       5 -44.9607
       6 -44.9607       7 -44.9607       8 -44.9607
 
 
 
 E-fermi :  10.5909     XC(G=0): -13.7311     alpha+bet :-18.8091

 Fermi energy:        10.5909301309

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8879      2.00000
      2      -6.6226      2.00000
      3      -4.0407      2.00000
      4      -4.0339      2.00000
      5      -2.5402      2.00000
      6      -1.9171      2.00000
      7      -0.8098      2.00000
      8       2.2092      2.00000
      9       3.9944      2.00000
     10       4.7063      2.00000
     11       6.3896      2.00000
     12       7.8873      2.00000
     13       8.4052      2.00000
     14       8.8009      2.00000
     15       9.1796      2.00000
     16       9.3513      2.00000
     17       9.4346      2.00000
     18      10.1249      2.00000
     19      10.3595      1.99894
     20      11.0869      0.00000
     21      16.5841      0.00000
     22      16.7952      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6791      2.00000
      2      -7.6975      2.00000
      3      -7.2392      2.00000
      4      -3.9717      2.00000
      5      -1.1720      2.00000
      6      -0.8501      2.00000
      7       0.7770      2.00000
      8       3.7545      2.00000
      9       3.7756      2.00000
     10       3.8947      2.00000
     11       4.8117      2.00000
     12       7.0750      2.00000
     13       7.0778      2.00000
     14       7.9579      2.00000
     15       8.6537      2.00000
     16       8.6913      2.00000
     17      11.0435      0.00000
     18      11.7590      0.00000
     19      11.7640      0.00000
     20      12.6860      0.00000
     21      16.8343      0.00000
     22      17.8265      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.3683      2.00000
      2      -8.2845      2.00000
      3      -7.1231      2.00000
      4      -4.7113      2.00000
      5      -0.6568      2.00000
      6       0.9283      2.00000
      7       1.8620      2.00000
      8       2.3489      2.00000
      9       3.4653      2.00000
     10       3.8965      2.00000
     11       4.3574      2.00000
     12       5.4514      2.00000
     13       6.8723      2.00000
     14       7.3034      2.00000
     15       8.0949      2.00000
     16       9.5443      2.00000
     17      11.1947      0.00000
     18      12.9588      0.00000
     19      13.5499      0.00000
     20      13.8445      0.00000
     21      15.5361      0.00000
     22      16.4667      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7886      2.00000
      2      -6.0928      2.00000
      3      -5.5618      2.00000
      4      -5.1136      2.00000
      5      -0.6478      2.00000
      6      -0.5575      2.00000
      7       0.1100      2.00000
      8       2.0965      2.00000
      9       2.7994      2.00000
     10       2.8380      2.00000
     11       6.9680      2.00000
     12       7.1876      2.00000
     13       7.3591      2.00000
     14       7.7742      2.00000
     15       8.4268      2.00000
     16      10.3426      1.99956
     17      10.6183      0.69861
     18      11.6855      0.00000
     19      11.8224      0.00000
     20      12.1200      0.00000
     21      14.7371      0.00000
     22      16.3999      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6607      2.00000
      2      -8.9065      2.00000
      3      -4.1178      2.00000
      4      -3.1415      2.00000
      5      -2.9528      2.00000
      6      -2.2066      2.00000
      7      -0.2909      2.00000
      8       2.9689      2.00000
      9       3.8522      2.00000
     10       5.2530      2.00000
     11       5.4727      2.00000
     12       6.1423      2.00000
     13       6.2251      2.00000
     14       6.9594      2.00000
     15       9.4910      2.00000
     16       9.8342      2.00000
     17      11.3636      0.00000
     18      12.1545      0.00000
     19      12.5603      0.00000
     20      14.9201      0.00000
     21      16.6214      0.00000
     22      16.8263      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2237      2.00000
      2      -8.8606      2.00000
      3      -7.4909      2.00000
      4      -3.8987      2.00000
      5      -1.5102      2.00000
      6      -0.5137      2.00000
      7       0.2031      2.00000
      8       0.4056      2.00000
      9       2.4372      2.00000
     10       4.4161      2.00000
     11       6.3285      2.00000
     12       6.8692      2.00000
     13       7.8761      2.00000
     14       8.2946      2.00000
     15      10.2127      2.00000
     16      10.2247      2.00000
     17      11.4636      0.00000
     18      12.0988      0.00000
     19      13.7637      0.00000
     20      14.8283      0.00000
     21      16.9892      0.00000
     22      17.6529      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8031      2.00000
      2      -7.7917      2.00000
      3      -6.9232      2.00000
      4      -5.9252      2.00000
      5      -1.3876      2.00000
      6      -0.6461      2.00000
      7       0.8985      2.00000
      8       2.7321      2.00000
      9       3.3994      2.00000
     10       3.7500      2.00000
     11       4.1041      2.00000
     12       4.8006      2.00000
     13       6.4373      2.00000
     14      10.5302      1.60962
     15      10.7686      0.01200
     16      10.8660      0.00010
     17      11.1823      0.00000
     18      12.6900      0.00000
     19      14.7638      0.00000
     20      14.9433      0.00000
     21      17.0111      0.00000
     22      18.2803      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8760      2.00000
      2      -7.8589      2.00000
      3      -5.8519      2.00000
      4      -4.7795      2.00000
      5      -0.5904      2.00000
      6      -0.3659      2.00000
      7       1.1673      2.00000
      8       1.3845      2.00000
      9       1.8334      2.00000
     10       3.6027      2.00000
     11       4.4089      2.00000
     12       6.7382      2.00000
     13       7.6189      2.00000
     14       8.5246      2.00000
     15       8.8056      2.00000
     16       9.9891      2.00000
     17      10.2773      1.99999
     18      14.0257      0.00000
     19      14.4681      0.00000
     20      14.6011      0.00000
     21      15.6976      0.00000
     22      16.7135      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9193      2.00000
      2      -8.4629      2.00000
      3      -4.0510      2.00000
      4      -3.5807      2.00000
      5      -2.5976      2.00000
      6      -2.0734      2.00000
      7       0.1345      2.00000
      8       1.5115      2.00000
      9       4.1693      2.00000
     10       4.3835      2.00000
     11       4.7815      2.00000
     12       5.2344      2.00000
     13       8.1305      2.00000
     14       8.5724      2.00000
     15       9.5204      2.00000
     16       9.8689      2.00000
     17      10.4896      1.84829
     18      12.4866      0.00000
     19      13.8956      0.00000
     20      13.9752      0.00000
     21      15.8931      0.00000
     22      18.1637      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4014      2.00000
      2      -7.2074      2.00000
      3      -6.3944      2.00000
      4      -5.2877      2.00000
      5      -1.5129      2.00000
      6      -1.4616      2.00000
      7       0.2874      2.00000
      8       0.9855      2.00000
      9       2.4346      2.00000
     10       3.1527      2.00000
     11       5.5896      2.00000
     12       7.2051      2.00000
     13       8.3050      2.00000
     14       8.7690      2.00000
     15      10.4785      1.88804
     16      11.5371      0.00000
     17      11.8979      0.00000
     18      13.3650      0.00000
     19      13.8194      0.00000
     20      14.2150      0.00000
     21      15.6116      0.00000
     22      19.2079      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.6776      2.00000
      2      -8.2231      2.00000
      3      -8.1963      2.00000
      4      -6.2481      2.00000
      5      -0.5169      2.00000
      6       0.2989      2.00000
      7       1.4474      2.00000
      8       2.6656      2.00000
      9       2.7753      2.00000
     10       3.9245      2.00000
     11       3.9909      2.00000
     12       5.0147      2.00000
     13       7.6014      2.00000
     14       8.0409      2.00000
     15       8.6420      2.00000
     16      11.8032      0.00000
     17      12.1884      0.00000
     18      12.8666      0.00000
     19      13.7126      0.00000
     20      14.1778      0.00000
     21      15.9863      0.00000
     22      18.9614      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1673      2.00000
      2      -8.9154      2.00000
      3      -5.9262      2.00000
      4      -5.5502      2.00000
      5      -0.1319      2.00000
      6       0.2456      2.00000
      7       2.0195      2.00000
      8       2.5488      2.00000
      9       3.4709      2.00000
     10       3.4884      2.00000
     11       4.5766      2.00000
     12       5.5654      2.00000
     13       6.6543      2.00000
     14       6.9875      2.00000
     15       8.2874      2.00000
     16       9.7216      2.00000
     17      11.4309      0.00000
     18      11.7054      0.00000
     19      12.1259      0.00000
     20      13.6542      0.00000
     21      17.6502      0.00000
     22      18.4723      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9722      2.00000
      2      -6.2075      2.00000
      3      -4.4518      2.00000
      4      -3.2875      2.00000
      5      -2.9354      2.00000
      6      -1.8226      2.00000
      7      -1.2304      2.00000
      8       2.5531      2.00000
      9       3.7503      2.00000
     10       4.4698      2.00000
     11       4.8438      2.00000
     12       7.5971      2.00000
     13       7.8558      2.00000
     14       9.3636      2.00000
     15       9.3932      2.00000
     16       9.5643      2.00000
     17       9.7574      2.00000
     18      11.3349      0.00000
     19      11.6929      0.00000
     20      11.9112      0.00000
     21      15.1330      0.00000
     22      16.6794      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0833      2.00000
      2      -6.8942      2.00000
      3      -6.4451      2.00000
      4      -4.9396      2.00000
      5      -1.5947      2.00000
      6      -0.3178      2.00000
      7       1.4376      2.00000
      8       1.9556      2.00000
      9       2.0645      2.00000
     10       3.4392      2.00000
     11       5.5388      2.00000
     12       7.3864      2.00000
     13       7.7137      2.00000
     14       8.3398      2.00000
     15       9.4944      2.00000
     16       9.6058      2.00000
     17      10.8154      0.00150
     18      11.3170      0.00000
     19      12.9374      0.00000
     20      13.9939      0.00000
     21      15.0732      0.00000
     22      17.4876      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8119      2.00000
      2      -8.9484      2.00000
      3      -6.7149      2.00000
      4      -6.0733      2.00000
      5       0.8040      2.00000
      6       1.9404      2.00000
      7       2.5846      2.00000
      8       2.8632      2.00000
      9       3.0553      2.00000
     10       4.4049      2.00000
     11       4.5517      2.00000
     12       4.7937      2.00000
     13       5.0190      2.00000
     14       6.8031      2.00000
     15       7.5517      2.00000
     16      10.3781      1.99739
     17      11.0456      0.00000
     18      12.2504      0.00000
     19      12.5033      0.00000
     20      12.9774      0.00000
     21      15.0964      0.00000
     22      18.5694      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5443      2.00000
      2      -6.3830      2.00000
      3      -6.1427      2.00000
      4      -5.7807      2.00000
      5      -0.2438      2.00000
      6       0.0235      2.00000
      7       0.6516      2.00000
      8       3.0625      2.00000
      9       4.4166      2.00000
     10       5.3277      2.00000
     11       5.8225      2.00000
     12       6.1782      2.00000
     13       6.8641      2.00000
     14       7.2938      2.00000
     15       7.6143      2.00000
     16       7.9207      2.00000
     17       9.9829      2.00000
     18      10.0422      2.00000
     19      10.9932      0.00000
     20      12.3210      0.00000
     21      15.0480      0.00000
     22      18.1978      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.0434      2.00000
      2      -7.4246      2.00000
      3      -6.7052      2.00000
      4      -4.1232      2.00000
      5      -1.2118      2.00000
      6      -0.3262      2.00000
      7       0.8412      2.00000
      8       2.1040      2.00000
      9       2.6222      2.00000
     10       4.5345      2.00000
     11       5.0356      2.00000
     12       6.7218      2.00000
     13       7.2420      2.00000
     14       8.1964      2.00000
     15       8.4688      2.00000
     16      10.8305      0.00070
     17      11.1402      0.00000
     18      11.4097      0.00000
     19      12.3863      0.00000
     20      12.5064      0.00000
     21      16.1765      0.00000
     22      18.3101      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3793      2.00000
      2      -8.3663      2.00000
      3      -5.3105      2.00000
      4      -4.7039      2.00000
      5      -2.1826      2.00000
      6      -1.2051      2.00000
      7      -1.1641      2.00000
      8       2.3945      2.00000
      9       3.7294      2.00000
     10       5.0883      2.00000
     11       5.7109      2.00000
     12       6.8154      2.00000
     13       7.3469      2.00000
     14       7.8508      2.00000
     15       9.7165      2.00000
     16      10.0700      2.00000
     17      11.1368      0.00000
     18      13.5803      0.00000
     19      13.6690      0.00000
     20      13.9599      0.00000
     21      16.2876      0.00000
     22      16.9884      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1991      2.00000
      2      -8.5695      2.00000
      3      -8.4751      2.00000
      4      -2.8943      2.00000
      5      -0.9515      2.00000
      6      -0.7598      2.00000
      7       0.1719      2.00000
      8       0.4117      2.00000
      9       3.1546      2.00000
     10       4.9118      2.00000
     11       5.5294      2.00000
     12       6.7635      2.00000
     13       7.8231      2.00000
     14       8.1891      2.00000
     15       8.4415      2.00000
     16      10.1707      2.00000
     17      10.5256      1.64443
     18      14.3074      0.00000
     19      14.3285      0.00000
     20      15.1813      0.00000
     21      15.3162      0.00000
     22      17.7286      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4138      2.00000
      2      -8.9254      2.00000
      3      -6.1435      2.00000
      4      -4.6937      2.00000
      5      -0.2644      2.00000
      6       0.8282      2.00000
      7       0.9284      2.00000
      8       2.4056      2.00000
      9       3.6257      2.00000
     10       3.8932      2.00000
     11       4.8098      2.00000
     12       4.8352      2.00000
     13       6.1859      2.00000
     14       7.9029      2.00000
     15       9.0883      2.00000
     16      10.4373      1.97024
     17      10.7082      0.09718
     18      11.6584      0.00000
     19      12.9535      0.00000
     20      13.6454      0.00000
     21      16.7906      0.00000
     22      17.9088      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0052      2.00000
      2      -8.1183      2.00000
      3      -6.0826      2.00000
      4      -5.8716      2.00000
      5      -1.5853      2.00000
      6      -1.3645      2.00000
      7       0.8395      2.00000
      8       1.9289      2.00000
      9       3.0991      2.00000
     10       3.8810      2.00000
     11       6.0396      2.00000
     12       7.0820      2.00000
     13       8.3552      2.00000
     14       9.0443      2.00000
     15       9.0789      2.00000
     16       9.6457      2.00000
     17      11.5272      0.00000
     18      12.5545      0.00000
     19      13.4477      0.00000
     20      14.9329      0.00000
     21      15.2952      0.00000
     22      17.9648      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1552      2.00000
      2      -8.9334      2.00000
      3      -5.2270      2.00000
      4      -4.0013      2.00000
      5      -3.1252      2.00000
      6      -3.0941      2.00000
      7      -1.2193      2.00000
      8      -1.1774      2.00000
      9       5.4459      2.00000
     10       5.7879      2.00000
     11       7.2398      2.00000
     12       8.5538      2.00000
     13       8.6959      2.00000
     14       9.5574      2.00000
     15       9.7952      2.00000
     16      10.1503      2.00000
     17      11.3939      0.00000
     18      12.1732      0.00000
     19      14.4063      0.00000
     20      14.6644      0.00000
     21      17.0904      0.00000
     22      17.5688      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9154      2.00000
      2      -8.0670      2.00000
      3      -7.6778      2.00000
      4      -3.8995      2.00000
      5      -2.9096      2.00000
      6      -2.4914      2.00000
      7      -1.0423      2.00000
      8       0.5240      2.00000
      9       3.5937      2.00000
     10       5.9225      2.00000
     11       7.1340      2.00000
     12       7.7172      2.00000
     13       7.8540      2.00000
     14       9.7443      2.00000
     15      10.0059      2.00000
     16      11.3831      0.00000
     17      11.5580      0.00000
     18      12.6762      0.00000
     19      14.4666      0.00000
     20      15.8591      0.00000
     21      16.1648      0.00000
     22      18.2425      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6757      2.00000
      2      -8.0113      2.00000
      3      -6.7833      2.00000
      4      -6.4030      2.00000
      5      -1.0940      2.00000
      6      -0.6839      2.00000
      7       1.0700      2.00000
      8       2.7869      2.00000
      9       3.6043      2.00000
     10       3.8981      2.00000
     11       4.7188      2.00000
     12       6.0248      2.00000
     13       6.6169      2.00000
     14       8.4699      2.00000
     15       9.3839      2.00000
     16      11.1032      0.00000
     17      12.3791      0.00000
     18      13.3702      0.00000
     19      13.6000      0.00000
     20      13.6456      0.00000
     21      18.0130      0.00000
     22      18.0920      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8771      2.00000
      2      -8.0792      2.00000
      3      -7.3506      2.00000
      4      -4.5000      2.00000
      5      -0.8101      2.00000
      6      -0.7745      2.00000
      7      -0.5203      2.00000
      8       0.5626      2.00000
      9       2.7957      2.00000
     10       6.4663      2.00000
     11       6.7305      2.00000
     12       6.7579      2.00000
     13       7.4779      2.00000
     14       8.1331      2.00000
     15       8.2059      2.00000
     16      11.1442      0.00000
     17      11.3413      0.00000
     18      12.2728      0.00000
     19      13.5023      0.00000
     20      13.6989      0.00000
     21      17.2453      0.00000
     22      19.2017      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9751      2.00000
      2      -7.7473      2.00000
      3      -5.2180      2.00000
      4      -4.1945      2.00000
      5      -2.8073      2.00000
      6      -2.7378      2.00000
      7      -2.1684      2.00000
      8      -1.3822      2.00000
      9       5.4877      2.00000
     10       5.9382      2.00000
     11       6.3181      2.00000
     12       7.4007      2.00000
     13       9.6852      2.00000
     14       9.8717      2.00000
     15       9.8856      2.00000
     16      11.6383      0.00000
     17      11.8232      0.00000
     18      12.6777      0.00000
     19      13.7224      0.00000
     20      14.8524      0.00000
     21      16.3445      0.00000
     22      18.6323      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9771      2.00000
      2      -8.0869      2.00000
      3      -6.6272      2.00000
      4      -6.1023      2.00000
      5      -2.3464      2.00000
      6      -1.8997      2.00000
      7      -1.5944      2.00000
      8       1.7149      2.00000
      9       5.1973      2.00000
     10       5.5508      2.00000
     11       6.9455      2.00000
     12       7.5211      2.00000
     13       7.5592      2.00000
     14       8.1118      2.00000
     15       9.2020      2.00000
     16      10.3855      1.99632
     17      12.7570      0.00000
     18      13.1928      0.00000
     19      14.3599      0.00000
     20      14.4750      0.00000
     21      15.7072      0.00000
     22      18.8423      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5750      2.00000
      2      -8.2490      2.00000
      3      -7.9051      2.00000
      4      -7.0887      2.00000
      5      -0.9083      2.00000
      6       1.7047      2.00000
      7       2.1050      2.00000
      8       2.1075      2.00000
      9       3.2933      2.00000
     10       3.7273      2.00000
     11       4.5426      2.00000
     12       5.2377      2.00000
     13       6.6328      2.00000
     14       8.7129      2.00000
     15       9.3648      2.00000
     16       9.5155      2.00000
     17      11.7324      0.00000
     18      12.5901      0.00000
     19      13.4815      0.00000
     20      13.9772      0.00000
     21      16.5287      0.00000
     22      19.7738      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9816      2.00000
      2      -7.9035      2.00000
      3      -6.4433      2.00000
      4      -3.6370      2.00000
      5      -1.2209      2.00000
      6      -0.2555      2.00000
      7       0.1712      2.00000
      8       2.1320      2.00000
      9       3.4582      2.00000
     10       3.6971      2.00000
     11       4.8954      2.00000
     12       6.5575      2.00000
     13       7.5369      2.00000
     14       8.3757      2.00000
     15       9.7863      2.00000
     16      10.5178      1.69867
     17      10.6555      0.36120
     18      10.6863      0.17722
     19      11.3286      0.00000
     20      13.9167      0.00000
     21      17.1575      0.00000
     22      17.6723      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6458      2.00000
      2      -7.8643      2.00000
      3      -5.4652      2.00000
      4      -4.4045      2.00000
      5      -2.5578      2.00000
      6      -0.8582      2.00000
      7      -0.6527      2.00000
      8       0.7579      2.00000
      9       2.7560      2.00000
     10       5.6412      2.00000
     11       6.0825      2.00000
     12       7.0307      2.00000
     13       7.1887      2.00000
     14       9.3236      2.00000
     15       9.7801      2.00000
     16      10.0218      2.00000
     17      11.0088      0.00000
     18      12.9330      0.00000
     19      13.3907      0.00000
     20      15.2228      0.00000
     21      15.9320      0.00000
     22      17.6966      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1017      2.00000
      2      -8.9884      2.00000
      3      -7.7856      2.00000
      4      -4.4937      2.00000
      5      -1.8678      2.00000
      6       0.6038      2.00000
      7       1.6702      2.00000
      8       1.9640      2.00000
      9       3.1305      2.00000
     10       4.1983      2.00000
     11       4.4527      2.00000
     12       6.2659      2.00000
     13       7.1829      2.00000
     14       8.0953      2.00000
     15       8.6933      2.00000
     16      10.0230      2.00000
     17      11.9011      0.00000
     18      12.2751      0.00000
     19      14.1700      0.00000
     20      14.6441      0.00000
     21      14.6848      0.00000
     22      19.4836      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0246      2.00000
      2      -9.0706      2.00000
      3      -6.5862      2.00000
      4      -5.5934      2.00000
      5       0.9230      2.00000
      6       1.6763      2.00000
      7       2.6292      2.00000
      8       2.8428      2.00000
      9       2.8799      2.00000
     10       3.6612      2.00000
     11       5.1232      2.00000
     12       5.5059      2.00000
     13       5.7740      2.00000
     14       6.1345      2.00000
     15       6.5034      2.00000
     16      10.0373      2.00000
     17      12.2156      0.00000
     18      12.2416      0.00000
     19      12.2442      0.00000
     20      13.4828      0.00000
     21      14.4633      0.00000
     22      19.2786      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
  9.420  12.509  -0.003   0.002   0.001   0.011  -0.011  -0.004
 12.509  16.609  -0.003   0.003   0.001   0.014  -0.014  -0.006
 -0.003  -0.003  -3.637   0.002   0.001   7.112  -0.004  -0.003
  0.002   0.003   0.002  -3.635  -0.002  -0.004   7.110   0.001
  0.001   0.001   0.001  -0.002  -3.636  -0.003   0.001   7.114
  0.011   0.014   7.112  -0.004  -0.003 -15.999   0.012   0.008
 -0.011  -0.014  -0.004   7.110   0.001   0.012 -15.998   0.004
 -0.004  -0.006  -0.003   0.001   7.114   0.008   0.004 -16.012
 total augmentation occupancy for first ion, spin component:           1
  8.197  -3.791  -0.742   0.786   0.427  -0.118   0.124   0.065
 -3.791   1.966   0.469  -0.488  -0.274   0.063  -0.066  -0.034
 -0.742   0.469   1.821   0.195   0.156   0.150   0.010   0.016
  0.786  -0.488   0.195   1.636   0.276   0.010   0.130   0.026
  0.427  -0.274   0.156   0.276   1.290   0.016   0.026   0.105
 -0.118   0.063   0.150   0.010   0.016   0.016   0.001   0.002
  0.124  -0.066   0.010   0.130   0.026   0.001   0.014   0.003
  0.065  -0.034   0.016   0.026   0.105   0.002   0.003   0.011


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


    CHARGE:  cpu time    0.0525: real time    0.0525
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1308: real time    0.1308
    STRESS:  cpu time    0.3123: real time    0.3123
    FORCOR:  cpu time    0.0285: real time    0.0285
    FORHAR:  cpu time    0.0070: real time    0.0070
    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   123.33301   123.33301   123.33301
  Ewald    -566.86957  -337.58288  -490.13312    93.26755   113.42648   132.24313
  Hartree    26.10960    61.15829    26.11831    21.39934    35.80135    21.17543
  E(xc)    -123.25060  -123.02459  -123.39465     0.29507     0.03198     0.13227
  Local      54.58373  -182.59023   -11.94773  -110.99141  -141.49642  -136.92271
  n-local   -15.06986   -25.94597   -22.92575    -1.63337    -5.26199    -5.08193
  augment    -2.86175    -2.92352    -2.86214     0.00965     0.00893    -0.05401
  Kinetic   502.99402   547.70750   547.49657    -1.40116    45.66634    10.46682
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.03141    60.13162    45.68451     0.94568    48.17667    21.95899
  in kB     -38.76595  2260.07379  1717.07295    35.54364  1810.74158   825.33849
  external pressure =     1312.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.271E+02 -.527E+02 0.573E+02   -.284E+02 0.563E+02 -.611E+02   0.236E+01 -.349E+01 0.300E+01   0.138E-03 0.230E-03 0.123E-03
   -.271E+02 0.527E+02 -.573E+02   0.284E+02 -.563E+02 0.611E+02   -.236E+01 0.349E+01 -.300E+01   -.138E-03 -.230E-03 -.123E-03
   0.271E+02 -.527E+02 0.573E+02   -.284E+02 0.563E+02 -.611E+02   0.236E+01 -.349E+01 0.300E+01   0.138E-03 0.230E-03 0.123E-03
   -.271E+02 0.527E+02 -.573E+02   0.284E+02 -.563E+02 0.611E+02   -.236E+01 0.349E+01 -.300E+01   -.138E-03 -.230E-03 -.123E-03
   0.271E+02 -.527E+02 0.573E+02   -.284E+02 0.563E+02 -.611E+02   0.236E+01 -.349E+01 0.300E+01   0.138E-03 0.230E-03 0.123E-03
   -.271E+02 0.527E+02 -.573E+02   0.284E+02 -.563E+02 0.611E+02   -.236E+01 0.349E+01 -.300E+01   -.138E-03 -.230E-03 -.123E-03
   0.271E+02 -.527E+02 0.573E+02   -.284E+02 0.563E+02 -.611E+02   0.236E+01 -.349E+01 0.300E+01   0.138E-03 0.230E-03 0.123E-03
   -.271E+02 0.527E+02 -.573E+02   0.284E+02 -.563E+02 0.611E+02   -.236E+01 0.349E+01 -.300E+01   -.138E-03 -.230E-03 -.123E-03
 -----------------------------------------------------------------------------------------------
   -.201E-11 0.154E-11 -.173E-11   0.711E-14 0.711E-14 0.711E-14   0.266E-14 0.444E-15 -.444E-15   0.124E-13 -.901E-14 -.330E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.07766     -1.03861      1.54677         1.034045      0.108638     -0.758668
      2.75805     -0.81486      2.66321        -1.034045     -0.108638      0.758668
      2.58327     -0.46737     -0.82082         1.034045      0.108638     -0.758668
      3.26366     -0.24362      0.29563        -1.034045     -0.108638      0.758668
      1.32084     -2.59094      0.44814         1.034045      0.108638     -0.758668
      2.00123     -2.36719      1.56458        -1.034045     -0.108638      0.758668
      3.86122     -2.36865      1.15103         1.034045      0.108638     -0.758668
      4.54161     -2.14490      2.26747        -1.034045     -0.108638      0.758668
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.04689702 eV

  energy  without entropy=      -48.03809493  energy(sigma->0) =      -48.04249598
 
 d Force = 0.6924576E-02[-0.448E-02, 0.183E-01]  d Energy = 0.7207729E-02-0.283E-03
 d Force =-0.3114483E+01[-0.315E+01,-0.308E+01]  d Ewald  =-0.3114302E+01-0.181E-03


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


    POTLOK:  cpu time    0.0293: real time    0.0293


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




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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0264: real time    0.0264
     LOOP+:  cpu time    3.9007: real time    3.9008


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


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5927: real time    0.5927
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6836: real time    0.6836

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) :-0.4443984E-03  (-0.2602330E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7044483 magnetization 

 Broyden mixing:
  rms(total) = 0.47924E-02    rms(broyden)= 0.47908E-02
  rms(prec ) = 0.10140E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1395.20068683
  -Hartree energ DENC   =      -113.11626991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.52797386
  PAW double counting   =      3417.61043092    -3423.26120640
  entropy T*S    EENTRO =        -0.00871444
  eigenvalues    EBANDS =        50.86581747
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04734151 eV

  energy without entropy =      -48.03862707  energy(sigma->0) =      -48.04298429


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6899: real time    0.6899
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0460: real time    0.0460
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7684: real time    0.7684

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1095013E-04  (-0.3629377E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7043711 magnetization 

 Broyden mixing:
  rms(total) = 0.32484E-02    rms(broyden)= 0.32483E-02
  rms(prec ) = 0.61481E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6954
  1.6954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1395.20068683
  -Hartree energ DENC   =      -113.06118893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.52398141
  PAW double counting   =      3414.98767951    -3420.63673144
  entropy T*S    EENTRO =        -0.00871280
  eigenvalues    EBANDS =        50.81301470
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04733055 eV

  energy without entropy =      -48.03861776  energy(sigma->0) =      -48.04297416


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0225: real time    0.0225
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4432: real time    0.4432
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5116: real time    0.5116

 eigenvalue-minimisations  :  1444
 total energy-change (2. order) : 0.2031276E-04  (-0.4643658E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7044708 magnetization 

 Broyden mixing:
  rms(total) = 0.60631E-03    rms(broyden)= 0.60625E-03
  rms(prec ) = 0.91698E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6043
  1.1930  2.0157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1395.20068683
  -Hartree energ DENC   =      -113.00294498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.51964950
  PAW double counting   =      3409.91820481    -3415.56514516
  entropy T*S    EENTRO =        -0.00871219
  eigenvalues    EBANDS =        50.75701080
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04731024 eV

  energy without entropy =      -48.03859805  energy(sigma->0) =      -48.04295415


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3986: real time    0.3987
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4221: real time    0.4221

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1080048E-06  (-0.4616029E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7044708 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1395.20068683
  -Hartree energ DENC   =      -113.01093649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.52016837
  PAW double counting   =      3409.58901097    -3415.23614762
  entropy T*S    EENTRO =        -0.00871263
  eigenvalues    EBANDS =        50.76468006
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.04731035 eV

  energy without entropy =      -48.03859772  energy(sigma->0) =      -48.04295403


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9589       2 -44.9589       3 -44.9589       4 -44.9589       5 -44.9589
       6 -44.9589       7 -44.9589       8 -44.9589
 
 
 
 E-fermi :  10.5930     XC(G=0): -13.7330     alpha+bet :-18.8091

 Fermi energy:        10.5929740316

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8827      2.00000
      2      -6.6122      2.00000
      3      -4.0249      2.00000
      4      -4.0247      2.00000
      5      -2.5283      2.00000
      6      -1.8986      2.00000
      7      -0.8080      2.00000
      8       2.2143      2.00000
      9       3.9959      2.00000
     10       4.7008      2.00000
     11       6.3891      2.00000
     12       7.8893      2.00000
     13       8.3925      2.00000
     14       8.7989      2.00000
     15       9.1836      2.00000
     16       9.3787      2.00000
     17       9.4264      2.00000
     18      10.1441      2.00000
     19      10.3858      1.99660
     20      11.0917      0.00000
     21      16.6125      0.00000
     22      16.7929      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.6733      2.00000
      2      -7.6898      2.00000
      3      -7.2288      2.00000
      4      -3.9562      2.00000
      5      -1.1728      2.00000
      6      -0.8363      2.00000
      7       0.7964      2.00000
      8       3.7566      2.00000
      9       3.7822      2.00000
     10       3.9008      2.00000
     11       4.8139      2.00000
     12       7.0781      2.00000
     13       7.0980      2.00000
     14       7.9592      2.00000
     15       8.6685      2.00000
     16       8.6836      2.00000
     17      11.0346      0.00000
     18      11.7485      0.00000
     19      11.7772      0.00000
     20      12.7013      0.00000
     21      16.8561      0.00000
     22      17.8228      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.3622      2.00000
      2      -8.2772      2.00000
      3      -7.1121      2.00000
      4      -4.6977      2.00000
      5      -0.6570      2.00000
      6       0.9318      2.00000
      7       1.8707      2.00000
      8       2.3623      2.00000
      9       3.4831      2.00000
     10       3.9195      2.00000
     11       4.3633      2.00000
     12       5.4669      2.00000
     13       6.8683      2.00000
     14       7.3101      2.00000
     15       8.0911      2.00000
     16       9.5321      2.00000
     17      11.1921      0.00000
     18      12.9747      0.00000
     19      13.5574      0.00000
     20      13.8365      0.00000
     21      15.5450      0.00000
     22      16.4806      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7832      2.00000
      2      -6.0807      2.00000
      3      -5.5501      2.00000
      4      -5.1033      2.00000
      5      -0.6440      2.00000
      6      -0.5446      2.00000
      7       0.1284      2.00000
      8       2.0988      2.00000
      9       2.7964      2.00000
     10       2.8458      2.00000
     11       6.9512      2.00000
     12       7.1874      2.00000
     13       7.3769      2.00000
     14       7.7964      2.00000
     15       8.4261      2.00000
     16      10.3463      1.99951
     17      10.6271      0.62917
     18      11.6894      0.00000
     19      11.8193      0.00000
     20      12.1406      0.00000
     21      14.7288      0.00000
     22      16.4258      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6549      2.00000
      2      -8.8988      2.00000
      3      -4.1080      2.00000
      4      -3.1246      2.00000
      5      -2.9372      2.00000
      6      -2.1933      2.00000
      7      -0.2905      2.00000
      8       2.9728      2.00000
      9       3.8505      2.00000
     10       5.2625      2.00000
     11       5.4720      2.00000
     12       6.1414      2.00000
     13       6.2251      2.00000
     14       6.9603      2.00000
     15       9.5185      2.00000
     16       9.8626      2.00000
     17      11.3536      0.00000
     18      12.1536      0.00000
     19      12.5668      0.00000
     20      14.9286      0.00000
     21      16.6305      0.00000
     22      16.8395      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2170      2.00000
      2      -8.8523      2.00000
      3      -7.4827      2.00000
      4      -3.8843      2.00000
      5      -1.5103      2.00000
      6      -0.4969      2.00000
      7       0.2210      2.00000
      8       0.4098      2.00000
      9       2.4355      2.00000
     10       4.4162      2.00000
     11       6.3328      2.00000
     12       6.8912      2.00000
     13       7.8865      2.00000
     14       8.3051      2.00000
     15      10.2240      2.00000
     16      10.2300      2.00000
     17      11.4562      0.00000
     18      12.1031      0.00000
     19      13.7544      0.00000
     20      14.8400      0.00000
     21      16.9952      0.00000
     22      17.6488      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.7965      2.00000
      2      -7.7818      2.00000
      3      -6.9140      2.00000
      4      -5.9148      2.00000
      5      -1.3875      2.00000
      6      -0.6430      2.00000
      7       0.9045      2.00000
      8       2.7541      2.00000
      9       3.4167      2.00000
     10       3.7631      2.00000
     11       4.1010      2.00000
     12       4.8180      2.00000
     13       6.4471      2.00000
     14      10.5295      1.63041
     15      10.7732      0.01083
     16      10.8556      0.00020
     17      11.1904      0.00000
     18      12.7009      0.00000
     19      14.7611      0.00000
     20      14.9527      0.00000
     21      17.0134      0.00000
     22      18.2766      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8702      2.00000
      2      -7.8507      2.00000
      3      -5.8396      2.00000
      4      -4.7673      2.00000
      5      -0.5785      2.00000
      6      -0.3517      2.00000
      7       1.1705      2.00000
      8       1.3868      2.00000
      9       1.8336      2.00000
     10       3.6111      2.00000
     11       4.4112      2.00000
     12       6.7566      2.00000
     13       7.6265      2.00000
     14       8.5245      2.00000
     15       8.8297      2.00000
     16       9.9786      2.00000
     17      10.2762      1.99999
     18      14.0341      0.00000
     19      14.4783      0.00000
     20      14.6108      0.00000
     21      15.7046      0.00000
     22      16.7100      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9134      2.00000
      2      -8.4555      2.00000
      3      -4.0371      2.00000
      4      -3.5692      2.00000
      5      -2.5890      2.00000
      6      -2.0505      2.00000
      7       0.1385      2.00000
      8       1.5118      2.00000
      9       4.1690      2.00000
     10       4.3781      2.00000
     11       4.7864      2.00000
     12       5.2328      2.00000
     13       8.1316      2.00000
     14       8.5868      2.00000
     15       9.5440      2.00000
     16       9.8918      2.00000
     17      10.4835      1.87851
     18      12.4996      0.00000
     19      13.8975      0.00000
     20      13.9790      0.00000
     21      15.8974      0.00000
     22      18.1656      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3949      2.00000
      2      -7.1981      2.00000
      3      -6.3844      2.00000
      4      -5.2772      2.00000
      5      -1.5105      2.00000
      6      -1.4463      2.00000
      7       0.2886      2.00000
      8       1.0066      2.00000
      9       2.4338      2.00000
     10       3.1510      2.00000
     11       5.5949      2.00000
     12       7.2282      2.00000
     13       8.3058      2.00000
     14       8.7944      2.00000
     15      10.4834      1.87866
     16      11.5277      0.00000
     17      11.9098      0.00000
     18      13.3621      0.00000
     19      13.8321      0.00000
     20      14.2166      0.00000
     21      15.6141      0.00000
     22      19.2051      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.6698      2.00000
      2      -8.2150      2.00000
      3      -8.1888      2.00000
      4      -6.2370      2.00000
      5      -0.5153      2.00000
      6       0.3023      2.00000
      7       1.4599      2.00000
      8       2.6710      2.00000
      9       2.7863      2.00000
     10       3.9409      2.00000
     11       4.0066      2.00000
     12       5.0248      2.00000
     13       7.6112      2.00000
     14       8.0485      2.00000
     15       8.6506      2.00000
     16      11.7974      0.00000
     17      12.1811      0.00000
     18      12.8805      0.00000
     19      13.7144      0.00000
     20      14.1711      0.00000
     21      15.9899      0.00000
     22      18.9560      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1611      2.00000
      2      -8.9083      2.00000
      3      -5.9158      2.00000
      4      -5.5387      2.00000
      5      -0.1164      2.00000
      6       0.2645      2.00000
      7       2.0226      2.00000
      8       2.5469      2.00000
      9       3.4724      2.00000
     10       3.4888      2.00000
     11       4.5849      2.00000
     12       5.5776      2.00000
     13       6.6726      2.00000
     14       6.9897      2.00000
     15       8.2807      2.00000
     16       9.7450      2.00000
     17      11.4290      0.00000
     18      11.6971      0.00000
     19      12.1406      0.00000
     20      13.6559      0.00000
     21      17.6443      0.00000
     22      18.4776      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9669      2.00000
      2      -6.1969      2.00000
      3      -4.4376      2.00000
      4      -3.2786      2.00000
      5      -2.9229      2.00000
      6      -1.8022      2.00000
      7      -1.2266      2.00000
      8       2.5566      2.00000
      9       3.7503      2.00000
     10       4.4684      2.00000
     11       4.8373      2.00000
     12       7.5942      2.00000
     13       7.8420      2.00000
     14       9.3753      2.00000
     15       9.4207      2.00000
     16       9.5620      2.00000
     17       9.7885      2.00000
     18      11.3380      0.00000
     19      11.6939      0.00000
     20      11.9272      0.00000
     21      15.1275      0.00000
     22      16.7022      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0776      2.00000
      2      -6.8860      2.00000
      3      -6.4343      2.00000
      4      -4.9263      2.00000
      5      -1.5808      2.00000
      6      -0.3142      2.00000
      7       1.4593      2.00000
      8       1.9565      2.00000
      9       2.0633      2.00000
     10       3.4417      2.00000
     11       5.5363      2.00000
     12       7.4048      2.00000
     13       7.7371      2.00000
     14       8.3462      2.00000
     15       9.4892      2.00000
     16       9.6130      2.00000
     17      10.8062      0.00257
     18      11.3255      0.00000
     19      12.9308      0.00000
     20      14.0009      0.00000
     21      15.0960      0.00000
     22      17.4912      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8055      2.00000
      2      -8.9414      2.00000
      3      -6.7043      2.00000
      4      -6.0623      2.00000
      5       0.8100      2.00000
      6       1.9454      2.00000
      7       2.5968      2.00000
      8       2.8676      2.00000
      9       3.0712      2.00000
     10       4.4281      2.00000
     11       4.5672      2.00000
     12       4.7975      2.00000
     13       5.0249      2.00000
     14       6.8019      2.00000
     15       7.5541      2.00000
     16      10.3758      1.99787
     17      11.0334      0.00000
     18      12.2604      0.00000
     19      12.4947      0.00000
     20      12.9829      0.00000
     21      15.1116      0.00000
     22      18.5800      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5388      2.00000
      2      -6.3730      2.00000
      3      -6.1314      2.00000
      4      -5.7713      2.00000
      5      -0.2287      2.00000
      6       0.0277      2.00000
      7       0.6727      2.00000
      8       3.0706      2.00000
      9       4.4198      2.00000
     10       5.3255      2.00000
     11       5.8159      2.00000
     12       6.1742      2.00000
     13       6.8793      2.00000
     14       7.2989      2.00000
     15       7.6393      2.00000
     16       7.9100      2.00000
     17       9.9743      2.00000
     18      10.0533      2.00000
     19      11.0052      0.00000
     20      12.3303      0.00000
     21      15.0472      0.00000
     22      18.2161      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.0375      2.00000
      2      -7.4153      2.00000
      3      -6.6949      2.00000
      4      -4.1112      2.00000
      5      -1.1972      2.00000
      6      -0.3261      2.00000
      7       0.8575      2.00000
      8       2.1096      2.00000
      9       2.6218      2.00000
     10       4.5410      2.00000
     11       5.0340      2.00000
     12       6.7316      2.00000
     13       7.2461      2.00000
     14       8.2192      2.00000
     15       8.4953      2.00000
     16      10.8222      0.00119
     17      11.1342      0.00000
     18      11.4113      0.00000
     19      12.3851      0.00000
     20      12.5081      0.00000
     21      16.1851      0.00000
     22      18.3268      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3731      2.00000
      2      -8.3575      2.00000
      3      -5.3013      2.00000
      4      -4.6926      2.00000
      5      -2.1675      2.00000
      6      -1.2060      2.00000
      7      -1.1467      2.00000
      8       2.3980      2.00000
      9       3.7352      2.00000
     10       5.0896      2.00000
     11       5.7160      2.00000
     12       6.8165      2.00000
     13       7.3475      2.00000
     14       7.8567      2.00000
     15       9.7463      2.00000
     16      10.0988      2.00000
     17      11.1292      0.00000
     18      13.5711      0.00000
     19      13.6665      0.00000
     20      13.9617      0.00000
     21      16.2967      0.00000
     22      17.0111      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1911      2.00000
      2      -8.5621      2.00000
      3      -8.4677      2.00000
      4      -2.8787      2.00000
      5      -0.9363      2.00000
      6      -0.7607      2.00000
      7       0.1753      2.00000
      8       0.4285      2.00000
      9       3.1566      2.00000
     10       4.9154      2.00000
     11       5.5332      2.00000
     12       6.7696      2.00000
     13       7.8517      2.00000
     14       8.1940      2.00000
     15       8.4604      2.00000
     16      10.1588      2.00000
     17      10.5251      1.66298
     18      14.3100      0.00000
     19      14.3342      0.00000
     20      15.1726      0.00000
     21      15.3301      0.00000
     22      17.7334      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4075      2.00000
      2      -8.9171      2.00000
      3      -6.1334      2.00000
      4      -4.6808      2.00000
      5      -0.2614      2.00000
      6       0.8289      2.00000
      7       0.9308      2.00000
      8       2.4207      2.00000
      9       3.6430      2.00000
     10       3.9110      2.00000
     11       4.8333      2.00000
     12       4.8401      2.00000
     13       6.1844      2.00000
     14       7.9069      2.00000
     15       9.0790      2.00000
     16      10.4443      1.96453
     17      10.7128      0.09024
     18      11.6692      0.00000
     19      12.9555      0.00000
     20      13.6401      0.00000
     21      16.7876      0.00000
     22      17.9022      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9988      2.00000
      2      -8.1090      2.00000
      3      -6.0716      2.00000
      4      -5.8616      2.00000
      5      -1.5870      2.00000
      6      -1.3517      2.00000
      7       0.8523      2.00000
      8       1.9318      2.00000
      9       3.1077      2.00000
     10       3.8834      2.00000
     11       6.0549      2.00000
     12       7.1027      2.00000
     13       8.3600      2.00000
     14       9.0390      2.00000
     15       9.0994      2.00000
     16       9.6449      2.00000
     17      11.5407      0.00000
     18      12.5468      0.00000
     19      13.4634      0.00000
     20      14.9307      0.00000
     21      15.3011      0.00000
     22      17.9751      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1482      2.00000
      2      -8.9243      2.00000
      3      -5.2179      2.00000
      4      -3.9891      2.00000
      5      -3.1115      2.00000
      6      -3.0964      2.00000
      7      -1.2169      2.00000
      8      -1.1600      2.00000
      9       5.4457      2.00000
     10       5.7899      2.00000
     11       7.2461      2.00000
     12       8.5681      2.00000
     13       8.6981      2.00000
     14       9.5579      2.00000
     15       9.8221      2.00000
     16      10.1743      2.00000
     17      11.4035      0.00000
     18      12.1732      0.00000
     19      14.3974      0.00000
     20      14.6766      0.00000
     21      17.0945      0.00000
     22      17.5889      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9061      2.00000
      2      -8.0593      2.00000
      3      -7.6688      2.00000
      4      -3.8864      2.00000
      5      -2.9119      2.00000
      6      -2.4905      2.00000
      7      -1.0282      2.00000
      8       0.5424      2.00000
      9       3.5963      2.00000
     10       5.9238      2.00000
     11       7.1388      2.00000
     12       7.7454      2.00000
     13       7.8770      2.00000
     14       9.7415      2.00000
     15      10.0095      2.00000
     16      11.3950      0.00000
     17      11.5556      0.00000
     18      12.6870      0.00000
     19      14.4589      0.00000
     20      15.8633      0.00000
     21      16.1847      0.00000
     22      18.2384      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6690      2.00000
      2      -8.0015      2.00000
      3      -6.7735      2.00000
      4      -6.3927      2.00000
      5      -1.0954      2.00000
      6      -0.6824      2.00000
      7       1.0701      2.00000
      8       2.8032      2.00000
      9       3.6212      2.00000
     10       3.9206      2.00000
     11       4.7427      2.00000
     12       6.0303      2.00000
     13       6.6210      2.00000
     14       8.4720      2.00000
     15       9.3853      2.00000
     16      11.0987      0.00000
     17      12.3714      0.00000
     18      13.3876      0.00000
     19      13.6088      0.00000
     20      13.6579      0.00000
     21      18.0033      0.00000
     22      18.0917      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8699      2.00000
      2      -8.0712      2.00000
      3      -7.3418      2.00000
      4      -4.4871      2.00000
      5      -0.8078      2.00000
      6      -0.7605      2.00000
      7      -0.5210      2.00000
      8       0.5785      2.00000
      9       2.7985      2.00000
     10       6.4706      2.00000
     11       6.7251      2.00000
     12       6.7817      2.00000
     13       7.4786      2.00000
     14       8.1647      2.00000
     15       8.2086      2.00000
     16      11.1573      0.00000
     17      11.3478      0.00000
     18      12.2697      0.00000
     19      13.5102      0.00000
     20      13.7002      0.00000
     21      17.2468      0.00000
     22      19.2004      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9677      2.00000
      2      -7.7383      2.00000
      3      -5.2081      2.00000
      4      -4.1829      2.00000
      5      -2.8065      2.00000
      6      -2.7254      2.00000
      7      -2.1695      2.00000
      8      -1.3634      2.00000
      9       5.4839      2.00000
     10       5.9413      2.00000
     11       6.3231      2.00000
     12       7.4046      2.00000
     13       9.7190      2.00000
     14       9.8892      2.00000
     15       9.8973      2.00000
     16      11.6530      0.00000
     17      11.8382      0.00000
     18      12.6752      0.00000
     19      13.7125      0.00000
     20      14.8531      0.00000
     21      16.3554      0.00000
     22      18.6320      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9686      2.00000
      2      -8.0784      2.00000
      3      -6.6183      2.00000
      4      -6.0926      2.00000
      5      -2.3478      2.00000
      6      -1.8867      2.00000
      7      -1.5930      2.00000
      8       1.7363      2.00000
      9       5.2016      2.00000
     10       5.5556      2.00000
     11       6.9554      2.00000
     12       7.5183      2.00000
     13       7.5853      2.00000
     14       8.1167      2.00000
     15       9.2229      2.00000
     16      10.3936      1.99519
     17      12.7538      0.00000
     18      13.2098      0.00000
     19      14.3578      0.00000
     20      14.4749      0.00000
     21      15.7053      0.00000
     22      18.8204      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5671      2.00000
      2      -8.2408      2.00000
      3      -7.8972      2.00000
      4      -7.0782      2.00000
      5      -0.9094      2.00000
      6       1.7084      2.00000
      7       2.1060      2.00000
      8       2.1188      2.00000
      9       3.3038      2.00000
     10       3.7436      2.00000
     11       4.5653      2.00000
     12       5.2644      2.00000
     13       6.6358      2.00000
     14       8.7129      2.00000
     15       9.3648      2.00000
     16       9.5216      2.00000
     17      11.7353      0.00000
     18      12.5952      0.00000
     19      13.4768      0.00000
     20      13.9882      0.00000
     21      16.5232      0.00000
     22      19.7724      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9754      2.00000
      2      -7.8949      2.00000
      3      -6.4330      2.00000
      4      -3.6242      2.00000
      5      -1.2188      2.00000
      6      -0.2371      2.00000
      7       0.1873      2.00000
      8       2.1314      2.00000
      9       3.4626      2.00000
     10       3.6958      2.00000
     11       4.8935      2.00000
     12       6.5634      2.00000
     13       7.5551      2.00000
     14       8.4081      2.00000
     15       9.7852      2.00000
     16      10.5228      1.67912
     17      10.6488      0.43020
     18      10.6942      0.15224
     19      11.3319      0.00000
     20      13.9157      0.00000
     21      17.1511      0.00000
     22      17.6757      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6395      2.00000
      2      -7.8558      2.00000
      3      -5.4549      2.00000
      4      -4.3943      2.00000
      5      -2.5438      2.00000
      6      -0.8389      2.00000
      7      -0.6498      2.00000
      8       0.7579      2.00000
      9       2.7573      2.00000
     10       5.6453      2.00000
     11       6.0782      2.00000
     12       7.0366      2.00000
     13       7.1962      2.00000
     14       9.3269      2.00000
     15       9.8072      2.00000
     16      10.0521      2.00000
     17      11.0128      0.00000
     18      12.9260      0.00000
     19      13.3881      0.00000
     20      15.2200      0.00000
     21      15.9411      0.00000
     22      17.7005      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0944      2.00000
      2      -8.9808      2.00000
      3      -7.7776      2.00000
      4      -4.4820      2.00000
      5      -1.8545      2.00000
      6       0.6046      2.00000
      7       1.6907      2.00000
      8       1.9664      2.00000
      9       3.1327      2.00000
     10       4.2026      2.00000
     11       4.4601      2.00000
     12       6.2707      2.00000
     13       7.1884      2.00000
     14       8.1235      2.00000
     15       8.7151      2.00000
     16      10.0162      2.00000
     17      11.9061      0.00000
     18      12.2641      0.00000
     19      14.1628      0.00000
     20      14.6424      0.00000
     21      14.7012      0.00000
     22      19.4895      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0179      2.00000
      2      -9.0629      2.00000
      3      -6.5766      2.00000
      4      -5.5826      2.00000
      5       0.9268      2.00000
      6       1.6813      2.00000
      7       2.6479      2.00000
      8       2.8514      2.00000
      9       2.8891      2.00000
     10       3.6693      2.00000
     11       5.1247      2.00000
     12       5.5137      2.00000
     13       5.7871      2.00000
     14       6.1540      2.00000
     15       6.5114      2.00000
     16      10.0264      2.00000
     17      12.2140      0.00000
     18      12.2363      0.00000
     19      12.2465      0.00000
     20      13.4882      0.00000
     21      14.4689      0.00000
     22      19.2777      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
  9.420  12.509  -0.003   0.002   0.001   0.011  -0.010  -0.004
 12.509  16.609  -0.003   0.003   0.001   0.014  -0.014  -0.006
 -0.003  -0.003  -3.637   0.002   0.001   7.112  -0.005  -0.003
  0.002   0.003   0.002  -3.635  -0.002  -0.005   7.110   0.001
  0.001   0.001   0.001  -0.002  -3.636  -0.003   0.001   7.114
  0.011   0.014   7.112  -0.005  -0.003 -16.000   0.012   0.008
 -0.010  -0.014  -0.005   7.110   0.001   0.012 -15.999   0.004
 -0.004  -0.006  -0.003   0.001   7.114   0.008   0.004 -16.013
 total augmentation occupancy for first ion, spin component:           1
  8.180  -3.782  -0.743   0.782   0.425  -0.118   0.123   0.065
 -3.782   1.961   0.469  -0.486  -0.273   0.063  -0.066  -0.034
 -0.743   0.469   1.821   0.193   0.155   0.150   0.010   0.016
  0.782  -0.486   0.193   1.633   0.274   0.010   0.130   0.026
  0.425  -0.273   0.155   0.274   1.288   0.016   0.026   0.105
 -0.118   0.063   0.150   0.010   0.016   0.016   0.001   0.002
  0.123  -0.066   0.010   0.130   0.026   0.001   0.013   0.003
  0.065  -0.034   0.016   0.026   0.105   0.002   0.003   0.011


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


    CHARGE:  cpu time    0.0418: real time    0.0418
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1006: real time    0.1006
    STRESS:  cpu time    0.2413: real time    0.2413
    FORCOR:  cpu time    0.0211: real time    0.0211
    FORHAR:  cpu time    0.0052: real time    0.0052
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   123.33301   123.33301   123.33301
  Ewald    -566.87473  -337.51768  -490.81046    92.74746   112.30493   131.33134
  Hartree    25.99382    61.00025    26.01708    21.31603    35.57326    21.06856
  E(xc)    -123.22189  -122.99748  -123.36721     0.29391     0.02945     0.13130
  Local      54.72148  -182.48522   -11.38746  -110.50282  -140.30826  -136.12588
  n-local   -15.01210   -25.95524   -22.87894    -1.63892    -5.26680    -5.07414
  augment    -2.85676    -2.91786    -2.85469     0.01089     0.01035    -0.05191
  Kinetic   502.63765   547.67299   547.33796    -1.32978    45.76162    10.48567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.27953    60.13276    45.38928     0.89676    48.10455    21.76494
  in kB     -48.09182  2260.11686  1705.97661    33.70507  1808.03122   818.04505
  external pressure =     1306.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.269E+02 -.528E+02 0.571E+02   -.282E+02 0.564E+02 -.608E+02   0.237E+01 -.348E+01 0.303E+01   0.473E-04 0.252E-03 0.186E-04
   -.269E+02 0.528E+02 -.571E+02   0.282E+02 -.564E+02 0.608E+02   -.237E+01 0.348E+01 -.303E+01   -.473E-04 -.252E-03 -.186E-04
   0.269E+02 -.528E+02 0.571E+02   -.282E+02 0.564E+02 -.608E+02   0.237E+01 -.348E+01 0.303E+01   0.473E-04 0.252E-03 0.186E-04
   -.269E+02 0.528E+02 -.571E+02   0.282E+02 -.564E+02 0.608E+02   -.237E+01 0.348E+01 -.303E+01   -.473E-04 -.252E-03 -.186E-04
   0.269E+02 -.528E+02 0.571E+02   -.282E+02 0.564E+02 -.608E+02   0.237E+01 -.348E+01 0.303E+01   0.473E-04 0.252E-03 0.186E-04
   -.269E+02 0.528E+02 -.571E+02   0.282E+02 -.564E+02 0.608E+02   -.237E+01 0.348E+01 -.303E+01   -.473E-04 -.252E-03 -.186E-04
   0.269E+02 -.528E+02 0.571E+02   -.282E+02 0.564E+02 -.608E+02   0.237E+01 -.348E+01 0.303E+01   0.473E-04 0.252E-03 0.186E-04
   -.269E+02 0.528E+02 -.571E+02   0.282E+02 -.564E+02 0.608E+02   -.237E+01 0.348E+01 -.303E+01   -.473E-04 -.252E-03 -.186E-04
 -----------------------------------------------------------------------------------------------
   -.503E-12 0.122E-11 -.869E-12   0.711E-14 0.711E-14 -.711E-14   0.444E-15 0.000E+00 -.178E-14   -.353E-13 0.234E-13 -.276E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.07707     -1.03853      1.54584         1.085265      0.131911     -0.665189
      2.75863     -0.81493      2.66414        -1.085265     -0.131911      0.665189
      2.58268     -0.46730     -0.82175         1.085265      0.131911     -0.665189
      3.26424     -0.24369      0.29656        -1.085265     -0.131911      0.665189
      1.32026     -2.59087      0.44721         1.085265      0.131911     -0.665189
      2.00182     -2.36726      1.56551        -1.085265     -0.131911      0.665189
      3.86063     -2.36858      1.15010         1.085265      0.131911     -0.665189
      4.54219     -2.14497      2.26840        -1.085265     -0.131911      0.665189
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.04731035 eV

  energy  without entropy=      -48.03859772  energy(sigma->0) =      -48.04295403
 
 d Force = 0.4202748E-03[-0.398E-04, 0.880E-03]  d Energy = 0.4133253E-03 0.695E-05
 d Force = 0.6173040E+00[ 0.616E+00, 0.619E+00]  d Ewald  = 0.6173026E+00 0.140E-05


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


    POTLOK:  cpu time    0.0219: real time    0.0219


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




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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0208: real time    0.0208
     LOOP+:  cpu time    2.8494: real time    2.8495


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


    POTLOK:  cpu time    0.0205: real time    0.0205
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4643: real time    0.4643
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0498: real time    0.0498
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5378: real time    0.5378

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2849028E+00  (-0.2538533E+01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7223560 magnetization 

 Broyden mixing:
  rms(total) = 0.13570E+00    rms(broyden)= 0.13565E+00
  rms(prec ) = 0.26458E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.46319193
  -Hartree energ DENC   =      -116.85992548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.76683463
  PAW double counting   =      3408.56545284    -3414.21255385
  entropy T*S    EENTRO =        -0.01230507
  eigenvalues    EBANDS =        44.34816199
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.33221304 eV

  energy without entropy =      -48.31990797  energy(sigma->0) =      -48.32606051


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6820: real time    0.6820
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0599: real time    0.0599
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7706: real time    0.7706

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.9323997E-02  (-0.3367373E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7261401 magnetization 

 Broyden mixing:
  rms(total) = 0.82202E-01    rms(broyden)= 0.82197E-01
  rms(prec ) = 0.16347E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0025
  2.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.46319193
  -Hartree energ DENC   =      -117.80233411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.83589183
  PAW double counting   =      3479.47304554    -3485.14368772
  entropy T*S    EENTRO =        -0.01262739
  eigenvalues    EBANDS =        45.23605293
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.34153704 eV

  energy without entropy =      -48.32890964  energy(sigma->0) =      -48.33522334


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6358: real time    0.6359
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0604: real time    0.0604
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7291: real time    0.7291

 eigenvalue-minimisations  :  1498
 total energy-change (2. order) : 0.1103966E-01  (-0.3666962E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7237349 magnetization 

 Broyden mixing:
  rms(total) = 0.12184E-01    rms(broyden)= 0.12182E-01
  rms(prec ) = 0.26469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5929
  0.9343  2.2515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.46319193
  -Hartree energ DENC   =      -119.18684936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.94162350
  PAW double counting   =      3563.29886954    -3569.01936663
  entropy T*S    EENTRO =        -0.01311125
  eigenvalues    EBANDS =        46.57621492
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.33049738 eV

  energy without entropy =      -48.31738613  energy(sigma->0) =      -48.32394175


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6137: real time    0.6138
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6908: real time    0.6908

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.2897241E-04  (-0.4142003E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7237694 magnetization 

 Broyden mixing:
  rms(total) = 0.78652E-02    rms(broyden)= 0.78651E-02
  rms(prec ) = 0.12684E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5683
  2.2693  1.2177  1.2177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.46319193
  -Hartree energ DENC   =      -118.99167605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.92791570
  PAW double counting   =      3563.32484126    -3569.03932793
  entropy T*S    EENTRO =        -0.01303991
  eigenvalues    EBANDS =        46.38863868
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.33052635 eV

  energy without entropy =      -48.31748644  energy(sigma->0) =      -48.32400640


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0220: real time    0.0220
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5065: real time    0.5065
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5738: real time    0.5738

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2208490E-05  (-0.1006778E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7238833 magnetization 

 Broyden mixing:
  rms(total) = 0.20769E-02    rms(broyden)= 0.20769E-02
  rms(prec ) = 0.34554E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6256
  2.4750  1.9099  1.0588  1.0588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.46319193
  -Hartree energ DENC   =      -118.94125542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.92528687
  PAW double counting   =      3570.30698698    -3576.01980634
  entropy T*S    EENTRO =        -0.01301432
  eigenvalues    EBANDS =        46.33915179
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.33052856 eV

  energy without entropy =      -48.31751424  energy(sigma->0) =      -48.32402140


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4802: real time    0.4802
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5466: real time    0.5466

 eigenvalue-minimisations  :  1588
 total energy-change (2. order) :-0.3271943E-05  (-0.1154029E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7239277 magnetization 

 Broyden mixing:
  rms(total) = 0.38117E-03    rms(broyden)= 0.38114E-03
  rms(prec ) = 0.65185E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6990
  2.5925  2.0476  1.6926  1.0141  1.1482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.46319193
  -Hartree energ DENC   =      -118.92678726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.92455207
  PAW double counting   =      3572.47325682    -3578.18543763
  entropy T*S    EENTRO =        -0.01300725
  eigenvalues    EBANDS =        46.32476954
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.33053183 eV

  energy without entropy =      -48.31752458  energy(sigma->0) =      -48.32402820


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2961: real time    0.2961
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3198: real time    0.3198

 eigenvalue-minimisations  :   722
 total energy-change (2. order) :-0.1058454E-06  (-0.4905170E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7239277 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.46319193
  -Hartree energ DENC   =      -118.92834722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.92464316
  PAW double counting   =      3572.48882453    -3578.20095640
  entropy T*S    EENTRO =        -0.01300850
  eigenvalues    EBANDS =        46.32619058
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.33053194 eV

  energy without entropy =      -48.31752344  energy(sigma->0) =      -48.32402769


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9775       2 -44.9775       3 -44.9775       4 -44.9775       5 -44.9775
       6 -44.9775       7 -44.9775       8 -44.9775
 
 
 
 E-fermi :  10.6749     XC(G=0): -13.6987     alpha+bet :-18.8091

 Fermi energy:        10.6749456685

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9455      2.00000
      2      -6.7291      2.00000
      3      -4.2871      2.00000
      4      -4.1324      2.00000
      5      -2.5947      2.00000
      6      -2.2223      2.00000
      7      -1.0006      2.00000
      8       2.2811      2.00000
      9       3.5482      2.00000
     10       5.2017      2.00000
     11       6.3270      2.00000
     12       7.4496      2.00000
     13       8.5358      2.00000
     14       8.6146      2.00000
     15       9.0016      2.00000
     16       9.4637      2.00000
     17       9.7323      2.00000
     18       9.7585      2.00000
     19      10.3001      2.00000
     20      10.7928      0.09547
     21      16.5283      0.00000
     22      17.0270      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7464      2.00000
      2      -7.7865      2.00000
      3      -7.3262      2.00000
      4      -4.1892      2.00000
      5      -1.4026      2.00000
      6      -0.9763      2.00000
      7       0.5070      2.00000
      8       3.3354      2.00000
      9       3.7844      2.00000
     10       4.0180      2.00000
     11       5.0651      2.00000
     12       6.7527      2.00000
     13       6.7570      2.00000
     14       7.7025      2.00000
     15       8.4587      2.00000
     16       9.3566      2.00000
     17      11.1899      0.00000
     18      11.3125      0.00000
     19      11.9246      0.00000
     20      12.5062      0.00000
     21      16.7717      0.00000
     22      17.6056      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.4364      2.00000
      2      -8.3811      2.00000
      3      -7.2213      2.00000
      4      -4.9022      2.00000
      5      -0.8768      2.00000
      6       0.9331      2.00000
      7       1.8914      2.00000
      8       2.1494      2.00000
      9       3.2193      2.00000
     10       3.5890      2.00000
     11       4.1950      2.00000
     12       5.2279      2.00000
     13       6.6470      2.00000
     14       7.4182      2.00000
     15       7.8632      2.00000
     16       9.7799      2.00000
     17      11.5986      0.00000
     18      12.4602      0.00000
     19      13.5580      0.00000
     20      14.0035      0.00000
     21      15.7393      0.00000
     22      16.2056      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8470      2.00000
      2      -6.2251      2.00000
      3      -5.7212      2.00000
      4      -5.2690      2.00000
      5      -0.7166      2.00000
      6      -0.6465      2.00000
      7      -0.1238      2.00000
      8       1.7901      2.00000
      9       2.6353      2.00000
     10       3.0889      2.00000
     11       6.7763      2.00000
     12       7.2492      2.00000
     13       7.2573      2.00000
     14       7.4441      2.00000
     15       8.0125      2.00000
     16      10.6677      1.08131
     17      10.6855      0.88188
     18      11.6223      0.00000
     19      11.7297      0.00000
     20      11.8557      0.00000
     21      15.2640      0.00000
     22      16.2293      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7300      2.00000
      2      -8.9782      2.00000
      3      -4.2308      2.00000
      4      -3.4045      2.00000
      5      -3.1723      2.00000
      6      -2.3066      2.00000
      7      -0.4942      2.00000
      8       3.0316      2.00000
      9       3.5497      2.00000
     10       5.3103      2.00000
     11       5.4606      2.00000
     12       6.2285      2.00000
     13       6.4241      2.00000
     14       6.7006      2.00000
     15       9.0861      2.00000
     16       9.4675      2.00000
     17      11.5131      0.00000
     18      12.1462      0.00000
     19      12.7226      0.00000
     20      14.5224      0.00000
     21      16.5068      0.00000
     22      17.0365      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3177      2.00000
      2      -8.9249      2.00000
      3      -7.5778      2.00000
      4      -4.1466      2.00000
      5      -1.7163      2.00000
      6      -0.7491      2.00000
      7       0.0450      2.00000
      8       0.5049      2.00000
      9       2.7138      2.00000
     10       4.1728      2.00000
     11       5.7783      2.00000
     12       6.5610      2.00000
     13       7.6805      2.00000
     14       8.3056      2.00000
     15       9.5325      2.00000
     16      10.6027      1.69296
     17      11.7496      0.00000
     18      12.4347      0.00000
     19      13.9450      0.00000
     20      14.4153      0.00000
     21      16.7064      0.00000
     22      17.3341      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8729      2.00000
      2      -7.8662      2.00000
      3      -7.0794      2.00000
      4      -6.0884      2.00000
      5      -1.6131      2.00000
      6      -0.4886      2.00000
      7       1.0396      2.00000
      8       2.3819      2.00000
      9       3.1599      2.00000
     10       3.4519      2.00000
     11       3.9868      2.00000
     12       4.5809      2.00000
     13       6.0753      2.00000
     14       9.8935      2.00000
     15      10.8840      0.00311
     16      11.1360      0.00000
     17      11.2498      0.00000
     18      12.9931      0.00000
     19      14.7995      0.00000
     20      14.8301      0.00000
     21      16.7206      0.00000
     22      18.1135      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9400      2.00000
      2      -7.9582      2.00000
      3      -5.9617      2.00000
      4      -4.9897      2.00000
      5      -0.8383      2.00000
      6      -0.4757      2.00000
      7       1.0873      2.00000
      8       1.1788      2.00000
      9       2.0290      2.00000
     10       3.4910      2.00000
     11       4.1721      2.00000
     12       6.5439      2.00000
     13       7.5928      2.00000
     14       8.0826      2.00000
     15       8.4346      2.00000
     16      10.1828      2.00000
     17      10.6992      0.73197
     18      14.1016      0.00000
     19      14.1145      0.00000
     20      14.5720      0.00000
     21      15.4943      0.00000
     22      17.0367      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9793      2.00000
      2      -8.5658      2.00000
      3      -4.3123      2.00000
      4      -3.6100      2.00000
      5      -2.6263      2.00000
      6      -2.4807      2.00000
      7       0.2496      2.00000
      8       1.3277      2.00000
      9       3.8571      2.00000
     10       4.4338      2.00000
     11       4.7641      2.00000
     12       4.9708      2.00000
     13       8.4089      2.00000
     14       8.4238      2.00000
     15       9.1988      2.00000
     16       9.5656      2.00000
     17      10.7653      0.20111
     18      12.0315      0.00000
     19      13.9823      0.00000
     20      14.0218      0.00000
     21      16.1886      0.00000
     22      18.0278      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4606      2.00000
      2      -7.3666      2.00000
      3      -6.4942      2.00000
      4      -5.4531      2.00000
      5      -1.6739      2.00000
      6      -1.3360      2.00000
      7       0.0846      2.00000
      8       0.7584      2.00000
      9       2.2053      2.00000
     10       3.3963      2.00000
     11       5.2625      2.00000
     12       6.8908      2.00000
     13       7.8016      2.00000
     14       8.3616      2.00000
     15      10.7656      0.19983
     16      11.5007      0.00000
     17      11.8620      0.00000
     18      13.4258      0.00000
     19      13.8811      0.00000
     20      14.6034      0.00000
     21      15.4450      0.00000
     22      19.4242      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7470      2.00000
      2      -8.3044      2.00000
      3      -8.2974      2.00000
      4      -6.4370      2.00000
      5      -0.3165      2.00000
      6       0.0423      2.00000
      7       1.0804      2.00000
      8       2.5770      2.00000
      9       2.7784      2.00000
     10       3.7058      2.00000
     11       3.7848      2.00000
     12       4.8241      2.00000
     13       7.0992      2.00000
     14       8.1681      2.00000
     15       8.2194      2.00000
     16      11.8373      0.00000
     17      12.4657      0.00000
     18      12.9313      0.00000
     19      13.9349      0.00000
     20      14.2907      0.00000
     21      15.7686      0.00000
     22      18.7994      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.2389      2.00000
      2      -8.9967      2.00000
      3      -6.0225      2.00000
      4      -5.7260      2.00000
      5      -0.2623      2.00000
      6      -0.0958      2.00000
      7       1.8452      2.00000
      8       2.3876      2.00000
      9       3.3439      2.00000
     10       3.6368      2.00000
     11       4.5412      2.00000
     12       5.4823      2.00000
     13       6.4271      2.00000
     14       6.5052      2.00000
     15       8.8499      2.00000
     16       9.3360      2.00000
     17      11.5909      0.00000
     18      11.6658      0.00000
     19      11.9089      0.00000
     20      13.8413      0.00000
     21      17.5966      0.00000
     22      18.7091      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0277      2.00000
      2      -6.3709      2.00000
      3      -4.6790      2.00000
      4      -3.3767      2.00000
      5      -2.9895      2.00000
      6      -2.1639      2.00000
      7      -1.1014      2.00000
      8       2.2627      2.00000
      9       3.3532      2.00000
     10       4.2895      2.00000
     11       5.4443      2.00000
     12       7.2827      2.00000
     13       8.1442      2.00000
     14       8.8490      2.00000
     15       9.0115      2.00000
     16       9.3629      2.00000
     17       9.8931      2.00000
     18      11.1121      0.00000
     19      11.5655      0.00000
     20      12.2580      0.00000
     21      15.6664      0.00000
     22      16.7333      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1425      2.00000
      2      -7.0031      2.00000
      3      -6.5982      2.00000
      4      -5.0828      2.00000
      5      -1.7653      2.00000
      6      -0.1806      2.00000
      7       1.1525      2.00000
      8       1.7210      2.00000
      9       1.7818      2.00000
     10       3.2083      2.00000
     11       5.7918      2.00000
     12       7.1981      2.00000
     13       7.3968      2.00000
     14       8.6020      2.00000
     15       9.1329      2.00000
     16       9.4661      2.00000
     17      11.0226      0.00000
     18      11.1097      0.00000
     19      13.0620      0.00000
     20      14.0032      0.00000
     21      15.1019      0.00000
     22      17.7312      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8880      2.00000
      2      -9.0231      2.00000
      3      -6.8504      2.00000
      4      -6.1867      2.00000
      5       0.4554      2.00000
      6       1.7643      2.00000
      7       2.4718      2.00000
      8       2.7030      2.00000
      9       2.9555      2.00000
     10       4.1497      2.00000
     11       4.2505      2.00000
     12       4.7180      2.00000
     13       5.1606      2.00000
     14       6.7610      2.00000
     15       7.5725      2.00000
     16       9.9611      2.00000
     17      11.2088      0.00000
     18      12.4932      0.00000
     19      12.7255      0.00000
     20      12.9841      0.00000
     21      14.9861      0.00000
     22      18.5487      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6049      2.00000
      2      -6.5093      2.00000
      3      -6.2909      2.00000
      4      -5.8889      2.00000
      5      -0.3820      2.00000
      6      -0.0428      2.00000
      7       0.3232      2.00000
      8       2.9161      2.00000
      9       4.0016      2.00000
     10       5.1237      2.00000
     11       6.0337      2.00000
     12       6.3002      2.00000
     13       6.6522      2.00000
     14       7.2924      2.00000
     15       7.4368      2.00000
     16       8.1208      2.00000
     17       9.6543      2.00000
     18      10.2603      2.00000
     19      10.6935      0.79305
     20      12.3847      0.00000
     21      15.3407      0.00000
     22      18.1794      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1103      2.00000
      2      -7.5356      2.00000
      3      -6.8072      2.00000
      4      -4.3132      2.00000
      5      -1.3928      2.00000
      6      -0.5450      2.00000
      7       0.6412      2.00000
      8       2.2095      2.00000
      9       2.8905      2.00000
     10       4.1395      2.00000
     11       5.0113      2.00000
     12       6.6403      2.00000
     13       6.7949      2.00000
     14       7.8308      2.00000
     15       7.9751      2.00000
     16      10.9613      0.00005
     17      11.2407      0.00000
     18      11.8723      0.00000
     19      12.4705      0.00000
     20      12.5910      0.00000
     21      15.7924      0.00000
     22      18.1476      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4512      2.00000
      2      -8.4406      2.00000
      3      -5.4284      2.00000
      4      -4.8626      2.00000
      5      -2.3830      2.00000
      6      -1.3964      2.00000
      7      -1.3566      2.00000
      8       2.4529      2.00000
      9       3.7978      2.00000
     10       4.9166      2.00000
     11       5.1396      2.00000
     12       6.8354      2.00000
     13       7.6884      2.00000
     14       7.7693      2.00000
     15       9.2673      2.00000
     16       9.6882      2.00000
     17      11.3919      0.00000
     18      13.5961      0.00000
     19      13.7923      0.00000
     20      13.9221      0.00000
     21      15.9244      0.00000
     22      16.8876      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2729      2.00000
      2      -8.6687      2.00000
      3      -8.5656      2.00000
      4      -3.1277      2.00000
      5      -1.1325      2.00000
      6      -0.9331      2.00000
      7       0.2026      2.00000
      8       0.2830      2.00000
      9       3.1126      2.00000
     10       4.6502      2.00000
     11       5.4550      2.00000
     12       6.7934      2.00000
     13       7.4143      2.00000
     14       7.6865      2.00000
     15       8.1848      2.00000
     16      10.3276      2.00000
     17      10.9171      0.00061
     18      14.3031      0.00000
     19      14.5820      0.00000
     20      14.8691      0.00000
     21      15.4352      0.00000
     22      17.6648      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4875      2.00000
      2      -9.0120      2.00000
      3      -6.3074      2.00000
      4      -4.8609      2.00000
      5      -0.0849      2.00000
      6       0.6544      2.00000
      7       0.8656      2.00000
      8       2.1941      2.00000
      9       3.4139      2.00000
     10       3.5902      2.00000
     11       4.4556      2.00000
     12       4.7768      2.00000
     13       5.9705      2.00000
     14       7.5428      2.00000
     15       9.1862      2.00000
     16      10.4946      1.98925
     17      10.5310      1.95825
     18      11.9099      0.00000
     19      13.0120      0.00000
     20      13.7262      0.00000
     21      16.9459      0.00000
     22      18.2506      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0865      2.00000
      2      -8.1893      2.00000
      3      -6.2028      2.00000
      4      -6.0158      2.00000
      5      -1.7772      2.00000
      6      -1.5063      2.00000
      7       0.6025      2.00000
      8       2.0332      2.00000
      9       2.7750      2.00000
     10       4.0502      2.00000
     11       5.9894      2.00000
     12       6.8345      2.00000
     13       7.9199      2.00000
     14       8.7350      2.00000
     15       9.1632      2.00000
     16       9.5693      2.00000
     17      11.6764      0.00000
     18      12.6844      0.00000
     19      12.7764      0.00000
     20      15.2422      0.00000
     21      15.5835      0.00000
     22      17.4848      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2601      2.00000
      2      -8.9884      2.00000
      3      -5.3477      2.00000
      4      -4.1444      2.00000
      5      -3.3301      2.00000
      6      -3.2684      2.00000
      7      -1.3903      2.00000
      8      -1.0984      2.00000
      9       5.1347      2.00000
     10       6.0271      2.00000
     11       6.8310      2.00000
     12       8.3811      2.00000
     13       8.9557      2.00000
     14       9.3774      2.00000
     15       9.5022      2.00000
     16       9.7425      2.00000
     17      11.1442      0.00000
     18      12.0644      0.00000
     19      14.5412      0.00000
     20      14.7722      0.00000
     21      17.1300      0.00000
     22      17.2259      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9755      2.00000
      2      -8.1594      2.00000
      3      -7.8395      2.00000
      4      -4.0885      2.00000
      5      -3.0815      2.00000
      6      -2.3091      2.00000
      7      -1.2163      2.00000
      8       0.2803      2.00000
      9       3.5690      2.00000
     10       5.8692      2.00000
     11       6.7573      2.00000
     12       7.2993      2.00000
     13       7.5554      2.00000
     14       9.5325      2.00000
     15      10.2258      2.00000
     16      11.0570      0.00000
     17      11.4349      0.00000
     18      12.5052      0.00000
     19      15.0709      0.00000
     20      15.9354      0.00000
     21      16.0393      0.00000
     22      18.2061      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7559      2.00000
      2      -8.0935      2.00000
      3      -6.9472      2.00000
      4      -6.5137      2.00000
      5      -1.2798      2.00000
      6      -0.4953      2.00000
      7       0.8353      2.00000
      8       2.5932      2.00000
      9       3.3872      2.00000
     10       3.7138      2.00000
     11       4.3747      2.00000
     12       6.0175      2.00000
     13       6.6812      2.00000
     14       8.1932      2.00000
     15       8.9507      2.00000
     16      11.0211      0.00000
     17      12.6763      0.00000
     18      13.1038      0.00000
     19      13.7284      0.00000
     20      13.8042      0.00000
     21      17.6512      0.00000
     22      18.5086      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9433      2.00000
      2      -8.2031      2.00000
      3      -7.4663      2.00000
      4      -4.6319      2.00000
      5      -0.9227      2.00000
      6      -0.6877      2.00000
      7      -0.6524      2.00000
      8       0.2487      2.00000
      9       2.5443      2.00000
     10       6.2521      2.00000
     11       6.4724      2.00000
     12       7.3022      2.00000
     13       7.3516      2.00000
     14       7.6987      2.00000
     15       7.9053      2.00000
     16      10.5940      1.74753
     17      11.1282      0.00000
     18      12.5605      0.00000
     19      13.6445      0.00000
     20      14.0050      0.00000
     21      17.5336      0.00000
     22      18.7216      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0315      2.00000
      2      -7.9122      2.00000
      3      -5.3668      2.00000
      4      -4.3016      2.00000
      5      -2.9393      2.00000
      6      -2.6209      2.00000
      7      -2.3327      2.00000
      8      -1.6060      2.00000
      9       5.4216      2.00000
     10       5.9200      2.00000
     11       6.0472      2.00000
     12       7.1160      2.00000
     13       9.1782      2.00000
     14       9.5592      2.00000
     15      10.1687      2.00000
     16      11.0666      0.00000
     17      11.3113      0.00000
     18      12.7773      0.00000
     19      14.6141      0.00000
     20      15.0656      0.00000
     21      16.3900      0.00000
     22      18.3999      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0354      2.00000
      2      -8.2242      2.00000
      3      -6.7360      2.00000
      4      -6.2297      2.00000
      5      -2.5274      2.00000
      6      -2.0619      2.00000
      7      -1.4381      2.00000
      8       1.4253      2.00000
      9       5.0181      2.00000
     10       5.2243      2.00000
     11       6.7869      2.00000
     12       7.2129      2.00000
     13       7.6622      2.00000
     14       8.2810      2.00000
     15       8.7087      2.00000
     16      10.1352      2.00000
     17      12.6370      0.00000
     18      12.8283      0.00000
     19      14.7240      0.00000
     20      14.7887      0.00000
     21      15.8517      0.00000
     22      19.3310      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6621      2.00000
      2      -8.3617      2.00000
      3      -8.0085      2.00000
      4      -7.1687      2.00000
      5      -1.1291      2.00000
      6       1.8176      2.00000
      7       1.9047      2.00000
      8       2.0078      2.00000
      9       3.2495      2.00000
     10       3.5466      2.00000
     11       4.2539      2.00000
     12       4.8873      2.00000
     13       6.3441      2.00000
     14       8.8472      2.00000
     15       8.9048      2.00000
     16       9.5153      2.00000
     17      12.0127      0.00000
     18      12.5216      0.00000
     19      13.7019      0.00000
     20      13.7772      0.00000
     21      16.8122      0.00000
     22      19.5725      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.0457      2.00000
      2      -8.0114      2.00000
      3      -6.6117      2.00000
      4      -3.7993      2.00000
      5      -1.0195      2.00000
      6      -0.5434      2.00000
      7      -0.0007      2.00000
      8       1.9743      2.00000
      9       3.1103      2.00000
     10       3.7761      2.00000
     11       4.9198      2.00000
     12       6.0668      2.00000
     13       7.2908      2.00000
     14       7.9101      2.00000
     15       9.9718      2.00000
     16      10.2839      2.00000
     17      10.5246      1.96651
     18      10.8486      0.01408
     19      11.6025      0.00000
     20      14.1660      0.00000
     21      17.6428      0.00000
     22      17.9353      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7068      2.00000
      2      -7.9831      2.00000
      3      -5.6074      2.00000
      4      -4.5429      2.00000
      5      -2.7001      2.00000
      6      -1.1252      2.00000
      7      -0.5163      2.00000
      8       0.5887      2.00000
      9       2.5242      2.00000
     10       5.1838      2.00000
     11       6.3562      2.00000
     12       6.7830      2.00000
     13       7.1445      2.00000
     14       9.4097      2.00000
     15       9.5712      2.00000
     16       9.6878      2.00000
     17      10.7075      0.64507
     18      13.1174      0.00000
     19      13.5995      0.00000
     20      15.4494      0.00000
     21      16.0824      0.00000
     22      17.3466      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1720      2.00000
      2      -9.0812      2.00000
      3      -7.8859      2.00000
      4      -4.6482      2.00000
      5      -2.0330      2.00000
      6       0.3983      2.00000
      7       1.4061      2.00000
      8       2.0539      2.00000
      9       2.9483      2.00000
     10       3.9391      2.00000
     11       4.4933      2.00000
     12       6.3788      2.00000
     13       6.8045      2.00000
     14       7.7033      2.00000
     15       8.3253      2.00000
     16      10.4570      1.99795
     17      11.7354      0.00000
     18      12.4584      0.00000
     19      14.3507      0.00000
     20      14.5042      0.00000
     21      14.7748      0.00000
     22      19.3708      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1010      2.00000
      2      -9.1633      2.00000
      3      -6.6900      2.00000
      4      -5.7531      2.00000
      5       1.1068      2.00000
      6       1.3637      2.00000
      7       2.2630      2.00000
      8       2.7408      2.00000
      9       2.8929      2.00000
     10       3.4721      2.00000
     11       4.8921      2.00000
     12       5.4121      2.00000
     13       5.4766      2.00000
     14       5.7284      2.00000
     15       6.4496      2.00000
     16      10.2967      2.00000
     17      12.1900      0.00000
     18      12.2331      0.00000
     19      12.3942      0.00000
     20      13.5606      0.00000
     21      14.5946      0.00000
     22      19.5488      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
  9.424  12.514  -0.002   0.003   0.002   0.009  -0.013  -0.007
 12.514  16.615  -0.003   0.004   0.002   0.013  -0.017  -0.009
 -0.002  -0.003  -3.637   0.001   0.000   7.111  -0.004  -0.002
  0.003   0.004   0.001  -3.636  -0.003  -0.004   7.110   0.002
  0.002   0.002   0.000  -0.003  -3.635  -0.002   0.002   7.110
  0.009   0.013   7.111  -0.004  -0.002 -15.994   0.011   0.007
 -0.013  -0.017  -0.004   7.110   0.002   0.011 -15.992   0.001
 -0.007  -0.009  -0.002   0.002   7.110   0.007   0.001 -16.001
 total augmentation occupancy for first ion, spin component:           1
  8.488  -3.946  -0.678   0.893   0.451  -0.108   0.140   0.068
 -3.946   2.039   0.433  -0.534  -0.300   0.058  -0.074  -0.035
 -0.678   0.433   1.785   0.209   0.185   0.151   0.011   0.020
  0.893  -0.534   0.209   1.740   0.295   0.011   0.142   0.027
  0.451  -0.300   0.185   0.295   1.313   0.021   0.027   0.104
 -0.108   0.058   0.151   0.011   0.021   0.016   0.001   0.002
  0.140  -0.074   0.011   0.142   0.027   0.001   0.015   0.003
  0.068  -0.035   0.020   0.027   0.104   0.002   0.003   0.010


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


    CHARGE:  cpu time    0.0420: real time    0.0420
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1007: real time    0.1007
    STRESS:  cpu time    0.2974: real time    0.2974
    FORCOR:  cpu time    0.0254: real time    0.0254
    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   123.33301   123.33301   123.33301
  Ewald    -594.76768  -347.42248  -443.27525   121.26938   115.99800   134.69740
  Hartree    21.33470    62.86865    34.72467    27.06617    35.45692    20.11989
  E(xc)    -123.83679  -123.45143  -123.76361     0.36826     0.02637     0.09494
  Local      84.24524  -176.01684   -59.67956  -140.96185  -142.03797  -135.02450
  n-local   -17.31775   -24.83227   -24.38526    -1.51480    -5.53494    -5.57136
  augment    -2.94445    -3.01879    -3.02510    -0.01693    -0.01494    -0.09843
  Kinetic   517.66604   542.69078   546.65708    -4.46182    46.36429    14.59957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.71233    54.15063    50.58599     1.74841    50.25774    28.81752
  in kB     289.87137  2035.27574  1901.29711    65.71468  1888.95959  1083.11932
  external pressure =     1408.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.276E+02 -.488E+02 0.626E+02   -.297E+02 0.519E+02 -.677E+02   0.336E+01 -.341E+01 0.185E+01   -.877E-04 -.118E-03 -.689E-04
   -.276E+02 0.488E+02 -.626E+02   0.297E+02 -.519E+02 0.677E+02   -.336E+01 0.341E+01 -.185E+01   0.877E-04 0.118E-03 0.689E-04
   0.276E+02 -.488E+02 0.626E+02   -.297E+02 0.519E+02 -.677E+02   0.336E+01 -.341E+01 0.185E+01   -.877E-04 -.118E-03 -.689E-04
   -.276E+02 0.488E+02 -.626E+02   0.297E+02 -.519E+02 0.677E+02   -.336E+01 0.341E+01 -.185E+01   0.877E-04 0.118E-03 0.689E-04
   0.276E+02 -.488E+02 0.626E+02   -.297E+02 0.519E+02 -.677E+02   0.336E+01 -.341E+01 0.185E+01   -.877E-04 -.118E-03 -.689E-04
   -.276E+02 0.488E+02 -.626E+02   0.297E+02 -.519E+02 0.677E+02   -.336E+01 0.341E+01 -.185E+01   0.877E-04 0.118E-03 0.689E-04
   0.276E+02 -.488E+02 0.626E+02   -.297E+02 0.519E+02 -.677E+02   0.336E+01 -.341E+01 0.185E+01   -.877E-04 -.118E-03 -.689E-04
   -.276E+02 0.488E+02 -.626E+02   0.297E+02 -.519E+02 0.677E+02   -.336E+01 0.341E+01 -.185E+01   0.877E-04 0.118E-03 0.689E-04
 -----------------------------------------------------------------------------------------------
   0.150E-11 0.698E-12 -.198E-11   0.355E-14 0.711E-14 0.000E+00   0.000E+00 -.488E-14 0.444E-15   -.512E-14 0.165E-13 -.205E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.11467     -1.03688      1.54918         1.241175     -0.366950     -3.285788
      2.72103     -0.81658      2.66080        -1.241175      0.366950      3.285788
      2.62028     -0.46565     -0.81840         1.241175     -0.366950     -3.285788
      3.22664     -0.24534      0.29321        -1.241175      0.366950      3.285788
      1.35786     -2.58922      0.45055         1.241175     -0.366950     -3.285788
      1.96422     -2.36891      1.56217        -1.241175      0.366950      3.285788
      3.89823     -2.36693      1.15344         1.241175     -0.366950     -3.285788
      4.50459     -2.14662      2.26506        -1.241175      0.366950      3.285788
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.33053194 eV

  energy  without entropy=      -48.31752344  energy(sigma->0) =      -48.32402769
 
 d Force = 0.2955084E+00[ 0.281E+00, 0.310E+00]  d Energy = 0.2832216E+00 0.123E-01
 d Force =-0.9711744E+01[-0.101E+02,-0.937E+01]  d Ewald  =-0.9737495E+01 0.258E-01


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


    POTLOK:  cpu time    0.0268: real time    0.0268


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.283222  1 .order   -0.295508   -0.310392   -0.280625
  (g-gl).g = 0.631E+00      g.g   = 0.632E+00  gl.gl    = 0.234E+01
 g(Force)  = 0.632E+00   g(Stress)= 0.000E+00 ortho     = 0.619E-02
 gamma     =   0.26952
 trial     =   0.48980
 opt step  =   1.95919  (harmonic =   5.10739) maximal distance =0.15039565
 next E    =   -49.665626   (d E  =  -1.61832)


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


    WAVPRE:  cpu time    0.0057: real time    0.0057
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0255: real time    0.0255
     LOOP+:  cpu time    4.7052: real time    4.7053


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


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.5702: real time    0.5702
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6580: real time    0.6580

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.1833891E+00  (-0.2201748E+02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.8197506 magnetization 

 Broyden mixing:
  rms(total) = 0.46097E+00    rms(broyden)= 0.46080E+00
  rms(prec ) = 0.86777E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1354.49982369
  -Hartree energ DENC   =      -129.62272280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.61871421
  PAW double counting   =      3572.42260266    -3578.13471936
  entropy T*S    EENTRO =        -0.00731235
  eigenvalues    EBANDS =        25.17402658
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.51392094 eV

  energy without entropy =      -48.50660859  energy(sigma->0) =      -48.51026476


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7017: real time    0.7018
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7928: real time    0.7928

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) :-0.7086512E-01  (-0.3481234E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.8433075 magnetization 

 Broyden mixing:
  rms(total) = 0.25000E+00    rms(broyden)= 0.24998E+00
  rms(prec ) = 0.53547E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2886
  1.2886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1354.49982369
  -Hartree energ DENC   =      -133.43892036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.88469409
  PAW double counting   =      3916.44134563    -3922.23534160
  entropy T*S    EENTRO =        -0.00624646
  eigenvalues    EBANDS =        28.73419251
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.58478605 eV

  energy without entropy =      -48.57853959  energy(sigma->0) =      -48.58166282


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6028: real time    0.6028
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6782: real time    0.6782

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1385318E+00  (-0.3109627E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.8321244 magnetization 

 Broyden mixing:
  rms(total) = 0.51389E-01    rms(broyden)= 0.51384E-01
  rms(prec ) = 0.83207E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5271
  0.9540  2.1003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1354.49982369
  -Hartree energ DENC   =      -138.80820282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.28102544
  PAW double counting   =      4087.61483191    -4093.59787601
  entropy T*S    EENTRO =        -0.00829192
  eigenvalues    EBANDS =        34.03676897
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.44625430 eV

  energy without entropy =      -48.43796238  energy(sigma->0) =      -48.44210834


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0215: real time    0.0215
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5070: real time    0.5070
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0007: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5734: real time    0.5734

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3152285E-02  (-0.3789766E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.8297375 magnetization 

 Broyden mixing:
  rms(total) = 0.24460E-01    rms(broyden)= 0.24460E-01
  rms(prec ) = 0.39092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5003
  0.9998  1.9487  1.5525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1354.49982369
  -Hartree energ DENC   =      -139.23496140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.31738827
  PAW double counting   =      4134.57424695    -4140.57382993
  entropy T*S    EENTRO =        -0.00846893
  eigenvalues    EBANDS =        34.44072831
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.44940659 eV

  energy without entropy =      -48.44093765  energy(sigma->0) =      -48.44517212


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4734: real time    0.4734
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5394: real time    0.5394

 eigenvalue-minimisations  :  1548
 total energy-change (2. order) :-0.7498870E-04  (-0.1078280E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.8303172 magnetization 

 Broyden mixing:
  rms(total) = 0.85270E-02    rms(broyden)= 0.85270E-02
  rms(prec ) = 0.12839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5938
  2.4856  1.7521  1.0126  1.1249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1354.49982369
  -Hartree energ DENC   =      -139.00799149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.30467313
  PAW double counting   =      4150.89721609    -4156.88831836
  entropy T*S    EENTRO =        -0.00831144
  eigenvalues    EBANDS =        34.21776037
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.44948158 eV

  energy without entropy =      -48.44117013  energy(sigma->0) =      -48.44532586


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4926: real time    0.4926
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0476: real time    0.0476
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.5647: real time    0.5647

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6766525E-04  (-0.1362541E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.8302823 magnetization 

 Broyden mixing:
  rms(total) = 0.14000E-02    rms(broyden)= 0.14000E-02
  rms(prec ) = 0.26531E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7160
  2.5779  2.2338  1.6636  1.0041  1.1007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1354.49982369
  -Hartree energ DENC   =      -139.09049079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.31203749
  PAW double counting   =      4159.59182480    -4165.58430454
  entropy T*S    EENTRO =        -0.00833341
  eigenvalues    EBANDS =        34.29422708
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.44954924 eV

  energy without entropy =      -48.44121583  energy(sigma->0) =      -48.44538254


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0243: real time    0.0243
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6170: real time    0.6170
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7035: real time    0.7035

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) : 0.1548158E-06  (-0.1116834E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.8303044 magnetization 

 Broyden mixing:
  rms(total) = 0.19250E-03    rms(broyden)= 0.19249E-03
  rms(prec ) = 0.44029E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6110
  2.6223  2.2433  1.7429  1.0498  1.0186  0.9893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1354.49982369
  -Hartree energ DENC   =      -139.08178888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.31127865
  PAW double counting   =      4159.05212130    -4165.04321868
  entropy T*S    EENTRO =        -0.00832794
  eigenvalues    EBANDS =        34.28489634
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.44954909 eV

  energy without entropy =      -48.44122114  energy(sigma->0) =      -48.44538512


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0289
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.4508: real time    0.4508
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4832: real time    0.4832

 eigenvalue-minimisations  :   806
 total energy-change (2. order) : 0.3529567E-07  (-0.4456253E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.8303044 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1354.49982369
  -Hartree energ DENC   =      -139.08483508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.31153056
  PAW double counting   =      4159.10358699    -4165.09481803
  entropy T*S    EENTRO =        -0.00832935
  eigenvalues    EBANDS =        34.28782573
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.44954905 eV

  energy without entropy =      -48.44121970  energy(sigma->0) =      -48.44538438


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9609       2 -44.9609       3 -44.9609       4 -44.9609       5 -44.9609
       6 -44.9609       7 -44.9609       8 -44.9609
 
 
 
 E-fermi :  10.5571     XC(G=0): -13.5653     alpha+bet :-18.8091

 Fermi energy:        10.5570631744

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0330      2.00000
      2      -6.9240      2.00000
      3      -5.0095      2.00000
      4      -4.4228      2.00000
      5      -2.5769      2.00000
      6      -2.3233      2.00000
      7      -1.6550      2.00000
      8       2.2821      2.00000
      9       2.3754      2.00000
     10       5.5281      2.00000
     11       5.7328      2.00000
     12       6.2145      2.00000
     13       7.5236      2.00000
     14       8.0961      2.00000
     15       9.4342      2.00000
     16       9.5403      2.00000
     17       9.9747      2.00000
     18      10.5532      1.04403
     19      10.6392      0.24513
     20      10.7994      0.00061
     21      16.7795      0.00000
     22      16.9312      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8560      2.00000
      2      -7.9466      2.00000
      3      -7.4720      2.00000
      4      -4.7644      2.00000
      5      -2.1215      2.00000
      6      -0.9406      2.00000
      7       0.0836      2.00000
      8       2.1018      2.00000
      9       3.6029      2.00000
     10       4.2226      2.00000
     11       5.5960      2.00000
     12       5.6104      2.00000
     13       6.2068      2.00000
     14       6.3672      2.00000
     15       8.5094      2.00000
     16       9.4693      2.00000
     17      11.6236      0.00000
     18      12.0380      0.00000
     19      12.4850      0.00000
     20      12.5735      0.00000
     21      16.8001      0.00000
     22      17.0174      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5455      2.00000
      2      -8.5537      2.00000
      3      -7.4105      2.00000
      4      -5.3145      2.00000
      5      -1.5374      2.00000
      6       0.3568      2.00000
      7       1.9226      2.00000
      8       2.2212      2.00000
      9       2.7919      2.00000
     10       2.9619      2.00000
     11       3.8141      2.00000
     12       4.5452      2.00000
     13       5.9220      2.00000
     14       7.0065      2.00000
     15       7.5694      2.00000
     16      10.2579      1.99998
     17      10.3780      1.98866
     18      13.4954      0.00000
     19      14.1413      0.00000
     20      14.7533      0.00000
     21      16.0639      0.00000
     22      17.1922      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9353      2.00000
      2      -6.5449      2.00000
      3      -6.0398      2.00000
      4      -5.5754      2.00000
      5      -0.9522      2.00000
      6      -0.8490      2.00000
      7      -0.4375      2.00000
      8       0.8618      2.00000
      9       2.2617      2.00000
     10       3.4329      2.00000
     11       5.2959      2.00000
     12       6.5806      2.00000
     13       6.8309      2.00000
     14       7.4521      2.00000
     15       8.0846      2.00000
     16       9.5347      2.00000
     17      11.2703      0.00000
     18      11.8242      0.00000
     19      11.9630      0.00000
     20      12.1465      0.00000
     21      16.2985      0.00000
     22      17.5583      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8491      2.00000
      2      -9.1050      2.00000
      3      -4.6784      2.00000
      4      -4.2445      2.00000
      5      -3.2491      2.00000
      6      -2.0319      2.00000
      7      -1.1458      2.00000
      8       2.5113      2.00000
      9       2.9848      2.00000
     10       4.4577      2.00000
     11       5.2504      2.00000
     12       5.6005      2.00000
     13       6.6203      2.00000
     14       6.9910      2.00000
     15       8.4715      2.00000
     16       9.1913      2.00000
     17      12.0368      0.00000
     18      12.2742      0.00000
     19      13.4683      0.00000
     20      13.9609      0.00000
     21      16.7249      0.00000
     22      17.3973      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4942      2.00000
      2      -9.0186      2.00000
      3      -7.7308      2.00000
      4      -4.7468      2.00000
      5      -2.3880      2.00000
      6      -1.1652      2.00000
      7       0.0178      2.00000
      8       0.6686      2.00000
      9       3.1869      2.00000
     10       3.3637      2.00000
     11       4.2969      2.00000
     12       6.0978      2.00000
     13       7.2141      2.00000
     14       7.7060      2.00000
     15       8.1280      2.00000
     16      10.8256      0.00015
     17      12.3092      0.00000
     18      13.7488      0.00000
     19      14.5820      0.00000
     20      14.9813      0.00000
     21      16.2419      0.00000
     22      17.0893      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9831      2.00000
      2      -7.9798      2.00000
      3      -7.3854      2.00000
      4      -6.4511      2.00000
      5      -2.3367      2.00000
      6      -0.1505      2.00000
      7       1.2893      2.00000
      8       1.4535      2.00000
      9       2.8301      2.00000
     10       2.8682      2.00000
     11       3.8168      2.00000
     12       4.1993      2.00000
     13       5.1155      2.00000
     14       7.8213      2.00000
     15      10.3817      1.98688
     16      10.9226      0.00000
     17      11.6841      0.00000
     18      14.0719      0.00000
     19      15.7460      0.00000
     20      15.9339      0.00000
     21      16.7574      0.00000
     22      18.0129      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0417      2.00000
      2      -8.1641      2.00000
      3      -6.2071      2.00000
      4      -5.4285      2.00000
      5      -1.3544      2.00000
      6      -0.5168      2.00000
      7       0.6447      2.00000
      8       0.6681      2.00000
      9       2.3336      2.00000
     10       3.1257      2.00000
     11       3.2617      2.00000
     12       6.5320      2.00000
     13       6.6402      2.00000
     14       7.2355      2.00000
     15       7.6930      2.00000
     16      10.8487      0.00004
     17      11.3792      0.00000
     18      13.5727      0.00000
     19      14.1654      0.00000
     20      14.7075      0.00000
     21      16.7347      0.00000
     22      17.6498      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0764      2.00000
      2      -8.7655      2.00000
      3      -5.0424      2.00000
      4      -3.5684      2.00000
      5      -3.3146      2.00000
      6      -2.2466      2.00000
      7       0.4359      2.00000
      8       0.6729      2.00000
      9       2.7987      2.00000
     10       3.3394      2.00000
     11       3.8341      2.00000
     12       5.5738      2.00000
     13       7.8149      2.00000
     14       8.7442      2.00000
     15       8.9667      2.00000
     16       9.0524      2.00000
     17      11.3282      0.00000
     18      11.8440      0.00000
     19      13.9649      0.00000
     20      15.4794      0.00000
     21      17.3926      0.00000
     22      18.3313      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5462      2.00000
      2      -7.6831      2.00000
      3      -6.6968      2.00000
      4      -5.8309      2.00000
      5      -2.0467      2.00000
      6      -0.9722      2.00000
      7      -0.6293      2.00000
      8       0.5314      2.00000
      9       1.4979      2.00000
     10       3.7219      2.00000
     11       4.2876      2.00000
     12       6.2530      2.00000
     13       6.5656      2.00000
     14       7.4490      2.00000
     15      10.1560      2.00000
     16      11.2322      0.00000
     17      12.8519      0.00000
     18      12.9986      0.00000
     19      15.6757      0.00000
     20      15.7881      0.00000
     21      16.0946      0.00000
     22      19.4227      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8479      2.00000
      2      -8.5075      2.00000
      3      -8.4437      2.00000
      4      -6.8175      2.00000
      5      -0.8166      2.00000
      6       0.0241      2.00000
      7       0.1256      2.00000
      8       2.5761      2.00000
      9       2.7461      2.00000
     10       3.5204      2.00000
     11       3.5306      2.00000
     12       4.4756      2.00000
     13       5.4320      2.00000
     14       6.8218      2.00000
     15       8.2388      2.00000
     16      10.5086      1.50673
     17      13.3734      0.00000
     18      14.3273      0.00000
     19      15.0392      0.00000
     20      15.1721      0.00000
     21      16.1104      0.00000
     22      18.6529      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3715      2.00000
      2      -9.1422      2.00000
      3      -6.2025      2.00000
      4      -6.1191      2.00000
      5      -0.8262      2.00000
      6      -0.2926      2.00000
      7       1.0548      2.00000
      8       1.9515      2.00000
      9       2.7327      2.00000
     10       3.8049      2.00000
     11       4.4509      2.00000
     12       5.0864      2.00000
     13       5.2904      2.00000
     14       6.2287      2.00000
     15       8.4083      2.00000
     16       9.3616      2.00000
     17      11.3807      0.00000
     18      12.2996      0.00000
     19      12.8133      0.00000
     20      14.9947      0.00000
     21      17.6642      0.00000
     22      19.5291      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.1107      2.00000
      2      -6.6856      2.00000
      3      -5.3316      2.00000
      4      -3.7701      2.00000
      5      -2.7424      2.00000
      6      -2.4709      2.00000
      7      -0.9882      2.00000
      8       1.4931      2.00000
      9       2.1539      2.00000
     10       3.4895      2.00000
     11       5.4708      2.00000
     12       6.9456      2.00000
     13       8.1992      2.00000
     14       8.3673      2.00000
     15       8.9457      2.00000
     16       9.2331      2.00000
     17       9.4140      2.00000
     18      10.7501      0.00633
     19      12.0372      0.00000
     20      13.3416      0.00000
     21      16.9316      0.00000
     22      17.2825      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2296      2.00000
      2      -7.2235      2.00000
      3      -6.8997      2.00000
      4      -5.4526      2.00000
      5      -1.9409      2.00000
      6      -0.0770      2.00000
      7       0.7802      2.00000
      8       0.9246      2.00000
      9       1.1518      2.00000
     10       2.3019      2.00000
     11       5.5884      2.00000
     12       6.7645      2.00000
     13       7.2266      2.00000
     14       7.8836      2.00000
     15       8.5418      2.00000
     16       9.1535      2.00000
     17      11.4091      0.00000
     18      11.7736      0.00000
     19      13.6227      0.00000
     20      14.6342      0.00000
     21      15.7336      0.00000
     22      18.2715      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0247      2.00000
      2      -9.1402      2.00000
      3      -7.1328      2.00000
      4      -6.4081      2.00000
      5      -0.5650      2.00000
      6       1.2463      2.00000
      7       1.6805      2.00000
      8       2.4096      2.00000
      9       3.1884      2.00000
     10       3.5016      2.00000
     11       3.7756      2.00000
     12       4.7641      2.00000
     13       5.4098      2.00000
     14       6.1712      2.00000
     15       7.0286      2.00000
     16       8.4416      2.00000
     17      11.7978      0.00000
     18      13.4775      0.00000
     19      13.4937      0.00000
     20      13.9912      0.00000
     21      15.7768      0.00000
     22      18.5045      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7027      2.00000
      2      -6.7515      2.00000
      3      -6.6386      2.00000
      4      -6.0865      2.00000
      5      -0.5640      2.00000
      6      -0.4284      2.00000
      7      -0.2624      2.00000
      8       2.6692      2.00000
      9       2.7169      2.00000
     10       4.3464      2.00000
     11       5.2020      2.00000
     12       6.3037      2.00000
     13       6.5775      2.00000
     14       6.8355      2.00000
     15       7.6887      2.00000
     16       8.8803      2.00000
     17       9.2826      2.00000
     18       9.8884      2.00000
     19      10.9976      0.00000
     20      13.1830      0.00000
     21      17.5668      0.00000
     22      18.2874      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.2198      2.00000
      2      -7.7901      2.00000
      3      -6.9828      2.00000
      4      -4.7281      2.00000
      5      -1.5950      2.00000
      6      -1.2875      2.00000
      7       0.4593      2.00000
      8       2.3855      2.00000
      9       2.9182      2.00000
     10       3.1776      2.00000
     11       4.6740      2.00000
     12       5.5766      2.00000
     13       6.3038      2.00000
     14       6.8123      2.00000
     15       7.1650      2.00000
     16      11.1404      0.00000
     17      11.6506      0.00000
     18      13.0391      0.00000
     19      13.0767      0.00000
     20      13.3006      0.00000
     21      15.4489      0.00000
     22      18.0547      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5698      2.00000
      2      -8.5551      2.00000
      3      -5.7317      2.00000
      4      -5.3287      2.00000
      5      -2.5764      2.00000
      6      -2.0311      2.00000
      7      -1.4322      2.00000
      8       2.4255      2.00000
      9       3.5673      2.00000
     10       3.8440      2.00000
     11       4.1342      2.00000
     12       5.3990      2.00000
     13       8.1901      2.00000
     14       8.4851      2.00000
     15       8.7094      2.00000
     16       9.1892      2.00000
     17      11.9522      0.00000
     18      13.7501      0.00000
     19      14.2774      0.00000
     20      14.8152      0.00000
     21      15.2437      0.00000
     22      17.0843      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.3973      2.00000
      2      -8.8426      2.00000
      3      -8.7399      2.00000
      4      -3.8013      2.00000
      5      -1.4974      2.00000
      6      -1.1699      2.00000
      7      -0.0572      2.00000
      8       0.4645      2.00000
      9       2.2900      2.00000
     10       3.5641      2.00000
     11       5.7585      2.00000
     12       6.0475      2.00000
     13       6.5502      2.00000
     14       6.8103      2.00000
     15       8.0196      2.00000
     16      10.5998      0.54593
     17      11.1274      0.00000
     18      14.5764      0.00000
     19      14.6767      0.00000
     20      15.9370      0.00000
     21      16.6868      0.00000
     22      17.8442      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6148      2.00000
      2      -9.1820      2.00000
      3      -6.6070      2.00000
      4      -5.2008      2.00000
      5       0.1271      2.00000
      6       0.1552      2.00000
      7       0.2829      2.00000
      8       2.1278      2.00000
      9       2.6422      2.00000
     10       3.1840      2.00000
     11       3.7357      2.00000
     12       4.6412      2.00000
     13       5.4598      2.00000
     14       6.0668      2.00000
     15       9.6398      2.00000
     16       9.7570      2.00000
     17      10.1363      2.00000
     18      12.7480      0.00000
     19      13.6783      0.00000
     20      14.4359      0.00000
     21      18.4742      0.00000
     22      18.8626      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.2276      2.00000
      2      -8.3105      2.00000
      3      -6.5014      2.00000
      4      -6.3182      2.00000
      5      -2.3825      2.00000
      6      -1.6384      2.00000
      7       0.2540      2.00000
      8       1.9015      2.00000
      9       2.1630      2.00000
     10       4.1944      2.00000
     11       5.7962      2.00000
     12       6.0913      2.00000
     13       6.5852      2.00000
     14       7.9505      2.00000
     15       7.9861      2.00000
     16      10.7572      0.00466
     17      11.4255      0.00000
     18      12.3994      0.00000
     19      13.5278      0.00000
     20      15.8593      0.00000
     21      16.3441      0.00000
     22      17.1319      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4514      2.00000
      2      -9.0510      2.00000
      3      -5.7410      2.00000
      4      -4.1480      2.00000
      5      -4.0623      2.00000
      6      -3.8394      2.00000
      7      -1.3431      2.00000
      8      -0.8861      2.00000
      9       3.6715      2.00000
     10       5.4169      2.00000
     11       7.1268      2.00000
     12       7.4693      2.00000
     13       7.7756      2.00000
     14       8.7159      2.00000
     15       9.4386      2.00000
     16       9.8940      2.00000
     17      11.3128      0.00000
     18      11.6289      0.00000
     19      14.6226      0.00000
     20      16.3877      0.00000
     21      16.5723      0.00000
     22      17.7012      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0543      2.00000
      2      -8.3320      2.00000
      3      -8.1373      2.00000
      4      -4.6030      2.00000
      5      -3.6410      2.00000
      6      -1.9559      2.00000
      7      -1.4474      2.00000
      8       0.0672      2.00000
      9       2.7878      2.00000
     10       5.4654      2.00000
     11       6.2353      2.00000
     12       6.4720      2.00000
     13       6.5937      2.00000
     14       8.7896      2.00000
     15      10.1496      2.00000
     16      10.4216      1.94455
     17      10.7834      0.00137
     18      12.8788      0.00000
     19      15.9843      0.00000
     20      16.3720      0.00000
     21      17.3649      0.00000
     22      18.7857      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8939      2.00000
      2      -8.2516      2.00000
      3      -7.2561      2.00000
      4      -6.7613      2.00000
      5      -1.8483      2.00000
      6      -0.0803      2.00000
      7       0.1238      2.00000
      8       2.2752      2.00000
      9       2.9060      2.00000
     10       3.4064      2.00000
     11       3.7977      2.00000
     12       5.5979      2.00000
     13       6.6687      2.00000
     14       7.3557      2.00000
     15       7.4657      2.00000
     16      11.0502      0.00000
     17      11.3012      0.00000
     18      14.1315      0.00000
     19      14.6626      0.00000
     20      15.0976      0.00000
     21      17.2924      0.00000
     22      19.0375      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0599      2.00000
      2      -8.4352      2.00000
      3      -7.7025      2.00000
      4      -4.9623      2.00000
      5      -1.2247      2.00000
      6      -1.0506      2.00000
      7      -0.3451      2.00000
      8      -0.3054      2.00000
      9       1.8699      2.00000
     10       4.6829      2.00000
     11       5.5454      2.00000
     12       6.9405      2.00000
     13       7.3992      2.00000
     14       7.5102      2.00000
     15       8.5181      2.00000
     16       9.5270      2.00000
     17      10.0435      2.00000
     18      13.6971      0.00000
     19      14.1594      0.00000
     20      16.0996      0.00000
     21      17.5680      0.00000
     22      18.4511      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1090      2.00000
      2      -8.2180      2.00000
      3      -5.8426      2.00000
      4      -4.2053      2.00000
      5      -3.7302      2.00000
      6      -2.8789      2.00000
      7      -2.2600      2.00000
      8      -1.5243      2.00000
      9       3.9630      2.00000
     10       4.6016      2.00000
     11       5.7891      2.00000
     12       7.5319      2.00000
     13       8.3459      2.00000
     14       9.2807      2.00000
     15       9.8773      2.00000
     16       9.8961      2.00000
     17      10.7223      0.01945
     18      13.6374      0.00000
     19      15.6703      0.00000
     20      16.5793      0.00000
     21      17.4343      0.00000
     22      17.8789      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1053      2.00000
      2      -8.4818      2.00000
      3      -6.9593      2.00000
      4      -6.5433      2.00000
      5      -3.1380      2.00000
      6      -2.2843      2.00000
      7      -1.1364      2.00000
      8       1.0877      2.00000
      9       3.9607      2.00000
     10       4.1359      2.00000
     11       6.4890      2.00000
     12       6.7095      2.00000
     13       7.0348      2.00000
     14       8.2170      2.00000
     15       8.5669      2.00000
     16       9.2184      2.00000
     17      11.4528      0.00000
     18      13.7320      0.00000
     19      15.3101      0.00000
     20      16.7284      0.00000
     21      16.8267      0.00000
     22      18.7699      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8462      2.00000
      2      -8.5752      2.00000
      3      -8.2003      2.00000
      4      -7.3006      2.00000
      5      -1.8502      2.00000
      6       1.3287      2.00000
      7       1.6332      2.00000
      8       2.1643      2.00000
      9       3.1561      2.00000
     10       3.1787      2.00000
     11       3.8734      2.00000
     12       4.2344      2.00000
     13       5.5745      2.00000
     14       6.9737      2.00000
     15       8.4372      2.00000
     16       9.2227      2.00000
     17      12.9861      0.00000
     18      13.3944      0.00000
     19      13.8880      0.00000
     20      14.9873      0.00000
     21      17.3925      0.00000
     22      18.4514      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1531      2.00000
      2      -8.2397      2.00000
      3      -6.9224      2.00000
      4      -4.1755      2.00000
      5      -0.9777      2.00000
      6      -0.6325      2.00000
      7      -0.1452      2.00000
      8       1.4180      2.00000
      9       1.9608      2.00000
     10       3.0361      2.00000
     11       4.5258      2.00000
     12       5.3161      2.00000
     13       7.0174      2.00000
     14       7.0745      2.00000
     15       9.5266      2.00000
     16      10.2218      2.00000
     17      10.3067      1.99960
     18      11.6899      0.00000
     19      12.2640      0.00000
     20      15.7458      0.00000
     21      18.4392      0.00000
     22      18.8665      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7994      2.00000
      2      -8.2010      2.00000
      3      -5.9972      2.00000
      4      -4.9355      2.00000
      5      -2.7370      2.00000
      6      -1.3761      2.00000
      7      -0.2634      2.00000
      8      -0.0266      2.00000
      9       1.6922      2.00000
     10       3.7892      2.00000
     11       4.7001      2.00000
     12       6.8133      2.00000
     13       8.1684      2.00000
     14       8.8008      2.00000
     15       8.8276      2.00000
     16      10.0487      2.00000
     17      10.4404      1.90091
     18      14.1180      0.00000
     19      14.3477      0.00000
     20      16.7117      0.00000
     21      16.8241      0.00000
     22      16.8263      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2779      2.00000
      2      -9.2500      2.00000
      3      -8.1019      2.00000
      4      -5.0413      2.00000
      5      -2.2035      2.00000
      6      -0.3449      2.00000
      7       1.0947      2.00000
      8       2.0415      2.00000
      9       2.4373      2.00000
     10       2.9374      2.00000
     11       4.5290      2.00000
     12       5.3043      2.00000
     13       6.7288      2.00000
     14       6.9164      2.00000
     15       7.6566      2.00000
     16      10.5745      0.80490
     17      12.2461      0.00000
     18      13.1048      0.00000
     19      14.7425      0.00000
     20      15.2912      0.00000
     21      15.8248      0.00000
     22      19.2630      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2451      2.00000
      2      -9.3396      2.00000
      3      -6.8674      2.00000
      4      -6.0641      2.00000
      5       0.3469      2.00000
      6       1.0913      2.00000
      7       1.6649      2.00000
      8       2.6452      2.00000
      9       3.0798      2.00000
     10       3.2050      2.00000
     11       4.2102      2.00000
     12       4.4123      2.00000
     13       4.5467      2.00000
     14       5.1095      2.00000
     15       6.3376      2.00000
     16      10.8329      0.00010
     17      11.1566      0.00000
     18      12.7237      0.00000
     19      13.0191      0.00000
     20      14.5175      0.00000
     21      16.4082      0.00000
     22      20.3726      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
  9.432  12.525  -0.001   0.004   0.004   0.004  -0.020  -0.012
 12.525  16.630  -0.001   0.005   0.005   0.005  -0.027  -0.016
 -0.001  -0.001  -3.628  -0.001  -0.003   7.089  -0.000   0.004
  0.004   0.005  -0.001  -3.640  -0.005  -0.000   7.107   0.007
  0.004   0.005  -0.003  -0.005  -3.623   0.004   0.007   7.082
  0.004   0.005   7.089  -0.000   0.004 -15.942   0.005  -0.004
 -0.020  -0.027  -0.000   7.107   0.007   0.005 -15.968  -0.008
 -0.012  -0.016   0.004   0.007   7.082  -0.004  -0.008 -15.932
 total augmentation occupancy for first ion, spin component:           1
  9.484  -4.462  -0.378   1.240   0.393  -0.066   0.184   0.056
 -4.462   2.249   0.267  -0.677  -0.277   0.037  -0.096  -0.029
 -0.378   0.267   1.700   0.242   0.186   0.149   0.011   0.028
  1.240  -0.677   0.242   2.052   0.273   0.013   0.179   0.020
  0.393  -0.277   0.186   0.273   1.446   0.028   0.021   0.105
 -0.066   0.037   0.149   0.013   0.028   0.016   0.001   0.004
  0.184  -0.096   0.011   0.179   0.021   0.001   0.019   0.002
  0.056  -0.029   0.028   0.020   0.105   0.004   0.002   0.010


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


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1410: real time    0.1410
    STRESS:  cpu time    0.3376: real time    0.3376
    FORCOR:  cpu time    0.0287: real time    0.0287
    FORHAR:  cpu time    0.0069: real time    0.0069
    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   123.33301   123.33301   123.33301
  Ewald    -672.04198  -400.37695  -282.08318   181.52215   123.22787   114.56915
  Hartree    11.35643    66.72473    61.00378    39.75954    34.96540    14.56810
  E(xc)    -125.96253  -125.11055  -125.11633     0.59209     0.02495    -0.02756
  Local     157.89472  -138.97935  -206.67843  -203.06886  -142.83977  -102.75157
  n-local   -28.31967   -27.56565   -30.88905     0.14737    -6.43287    -6.59246
  augment    -3.32478    -3.45765    -4.04981    -0.12367    -0.12498    -0.29043
  Kinetic   569.11780   537.18054   539.07062   -22.47118    48.10964    23.45447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      32.05301    31.74814    74.59063    -3.64258    56.93023    42.92970
  in kB    1204.72664  1193.26827  2803.52235  -136.90788  2139.74843  1613.53209
  external pressure =     1733.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.222E+02 -.322E+02 0.806E+02   -.266E+02 0.323E+02 -.913E+02   0.437E+01 -.400E+01 -.211E+01   -.199E-03 -.373E-03 0.303E-04
   -.222E+02 0.322E+02 -.806E+02   0.266E+02 -.323E+02 0.913E+02   -.437E+01 0.400E+01 0.211E+01   0.199E-03 0.373E-03 -.303E-04
   0.222E+02 -.322E+02 0.806E+02   -.266E+02 0.323E+02 -.913E+02   0.437E+01 -.400E+01 -.211E+01   -.199E-03 -.373E-03 0.303E-04
   -.222E+02 0.322E+02 -.806E+02   0.266E+02 -.323E+02 0.913E+02   -.437E+01 0.400E+01 0.211E+01   0.199E-03 0.373E-03 -.303E-04
   0.222E+02 -.322E+02 0.806E+02   -.266E+02 0.323E+02 -.913E+02   0.437E+01 -.400E+01 -.211E+01   -.199E-03 -.373E-03 0.303E-04
   -.222E+02 0.322E+02 -.806E+02   0.266E+02 -.323E+02 0.913E+02   -.437E+01 0.400E+01 0.211E+01   0.199E-03 0.373E-03 -.303E-04
   0.222E+02 -.322E+02 0.806E+02   -.266E+02 0.323E+02 -.913E+02   0.437E+01 -.400E+01 -.211E+01   -.199E-03 -.373E-03 0.303E-04
   -.222E+02 0.322E+02 -.806E+02   0.266E+02 -.323E+02 0.913E+02   -.437E+01 0.400E+01 0.211E+01   0.199E-03 0.373E-03 -.303E-04
 -----------------------------------------------------------------------------------------------
   -.995E-12 0.201E-11 -.143E-11   -.711E-14 -.711E-14 -.142E-13   -.444E-14 0.178E-14 0.133E-14   -.145E-13 0.133E-13 -.124E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.22747     -1.03193      1.55921        -0.029295     -3.949910    -12.771070
      2.60823     -0.82153      2.65077         0.029295      3.949910     12.771070
      2.73308     -0.46069     -0.80838        -0.029295     -3.949910    -12.771070
      3.11384     -0.25029      0.28319         0.029295      3.949910     12.771070
      1.47066     -2.58427      0.46058        -0.029295     -3.949910    -12.771070
      1.85142     -2.37386      1.55214         0.029295      3.949910     12.771070
      4.01103     -2.36198      1.16347        -0.029295     -3.949910    -12.771070
      4.39179     -2.15157      2.25503         0.029295      3.949910     12.771070
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.44954905 eV

  energy  without entropy=      -48.44121970  energy(sigma->0) =      -48.44538438
 
 d Force =-0.1827607E+00[-0.121E+01, 0.842E+00]  d Energy = 0.1190171E+00-0.302E+00
 d Force =-0.3011946E+02[-0.301E+02,-0.302E+02]  d Ewald  =-0.3096337E+02 0.844E+00


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


    POTLOK:  cpu time    0.0295: real time    0.0295


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




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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0288: real time    0.0288
     LOOP+:  cpu time    5.6393: real time    5.6394


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


    POTLOK:  cpu time    0.0413: real time    0.0413
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.4914: real time    0.4915
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5792: real time    0.5793

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.2193290E+00  (-0.7941519E+01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7474217 magnetization 

 Broyden mixing:
  rms(total) = 0.25560E+00    rms(broyden)= 0.25544E+00
  rms(prec ) = 0.56612E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1372.77906217
  -Hartree energ DENC   =      -132.19173292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.85705485
  PAW double counting   =      4158.91219055    -4164.90342722
  entropy T*S    EENTRO =        -0.01391626
  eigenvalues    EBANDS =        45.91470127
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.66887807 eV

  energy without entropy =      -48.65496181  energy(sigma->0) =      -48.66191994


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0213: real time    0.0213
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5151: real time    0.5151
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5810: real time    0.5810

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) : 0.2484090E-01  (-0.1107610E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7563529 magnetization 

 Broyden mixing:
  rms(total) = 0.15439E+00    rms(broyden)= 0.15438E+00
  rms(prec ) = 0.30244E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2395
  1.2395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1372.77906217
  -Hartree energ DENC   =      -128.96099508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.62403907
  PAW double counting   =      4096.24388856    -4102.12520149
  entropy T*S    EENTRO =        -0.01370147
  eigenvalues    EBANDS =        42.83168158
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.64403716 eV

  energy without entropy =      -48.63033570  energy(sigma->0) =      -48.63718643


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4683: real time    0.4683
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0007: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5342: real time    0.5342

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3957106E-01  (-0.8593412E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7611659 magnetization 

 Broyden mixing:
  rms(total) = 0.49501E-01    rms(broyden)= 0.49499E-01
  rms(prec ) = 0.67957E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5733
  1.1764  1.9702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1372.77906217
  -Hartree energ DENC   =      -127.08503664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.48920143
  PAW double counting   =      3919.36860719    -3925.19004094
  entropy T*S    EENTRO =        -0.01275623
  eigenvalues    EBANDS =        41.06930743
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.60446610 eV

  energy without entropy =      -48.59170987  energy(sigma->0) =      -48.59808799


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0213: real time    0.0213
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5358: real time    0.5358
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0515: real time    0.0515
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6120: real time    0.6120

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) :-0.4310063E-03  (-0.1204849E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7620654 magnetization 

 Broyden mixing:
  rms(total) = 0.20936E-01    rms(broyden)= 0.20936E-01
  rms(prec ) = 0.25249E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8415
  1.0478  1.9033  2.5734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1372.77906217
  -Hartree energ DENC   =      -127.00759433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.48126341
  PAW double counting   =      3852.44229580    -3858.25754103
  entropy T*S    EENTRO =        -0.01260507
  eigenvalues    EBANDS =        40.99303246
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.60489711 eV

  energy without entropy =      -48.59229204  energy(sigma->0) =      -48.59859458


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0257: real time    0.0257
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.6283: real time    0.6283
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0599: real time    0.0599
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7180: real time    0.7180

 eigenvalue-minimisations  :  1570
 total energy-change (2. order) :-0.6831368E-04  (-0.2230404E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7618875 magnetization 

 Broyden mixing:
  rms(total) = 0.26797E-02    rms(broyden)= 0.26796E-02
  rms(prec ) = 0.41900E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6185
  2.4587  1.0008  1.3315  1.6832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1372.77906217
  -Hartree energ DENC   =      -127.05962614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.48295189
  PAW double counting   =      3810.37255111    -3816.18841011
  entropy T*S    EENTRO =        -0.01259838
  eigenvalues    EBANDS =        41.04391456
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.60496542 eV

  energy without entropy =      -48.59236704  energy(sigma->0) =      -48.59866623


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0297: real time    0.0297
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.6774: real time    0.6774
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7700: real time    0.7700

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1002435E-05  (-0.1369319E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7619163 magnetization 

 Broyden mixing:
  rms(total) = 0.92303E-03    rms(broyden)= 0.92302E-03
  rms(prec ) = 0.16262E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6710
  2.5427  2.0528  1.7158  0.9913  1.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1372.77906217
  -Hartree energ DENC   =      -127.03514112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.48108910
  PAW double counting   =      3806.19763622    -3812.01304478
  entropy T*S    EENTRO =        -0.01259818
  eigenvalues    EBANDS =        41.02084068
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.60496643 eV

  energy without entropy =      -48.59236824  energy(sigma->0) =      -48.59866733


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.4169: real time    0.4170
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4489: real time    0.4489

 eigenvalue-minimisations  :   788
 total energy-change (2. order) : 0.8687064E-06  (-0.1993659E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7619163 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1372.77906217
  -Hartree energ DENC   =      -127.03208446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.48081892
  PAW double counting   =      3805.65170301    -3811.46722298
  entropy T*S    EENTRO =        -0.01260349
  eigenvalues    EBANDS =        41.01817179
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.60496556 eV

  energy without entropy =      -48.59236207  energy(sigma->0) =      -48.59866381


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9767       2 -44.9767       3 -44.9767       4 -44.9767       5 -44.9767
       6 -44.9767       7 -44.9767       8 -44.9767
 
 
 
 E-fermi :  10.5406     XC(G=0): -13.6474     alpha+bet :-18.8091

 Fermi energy:        10.5406478053

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9994      2.00000
      2      -6.8349      2.00000
      3      -4.6135      2.00000
      4      -4.2592      2.00000
      5      -2.5513      2.00000
      6      -2.4759      2.00000
      7      -1.2698      2.00000
      8       2.3433      2.00000
      9       3.0030      2.00000
     10       5.6893      2.00000
     11       6.1058      2.00000
     12       6.8713      2.00000
     13       8.2673      2.00000
     14       8.3605      2.00000
     15       9.0502      2.00000
     16       9.3558      2.00000
     17       9.7418      2.00000
     18      10.0843      2.00000
     19      10.4752      1.64497
     20      10.5311      1.10687
     21      16.5498      0.00000
     22      17.3156      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8112      2.00000
      2      -7.8763      2.00000
      3      -7.4103      2.00000
      4      -4.4539      2.00000
      5      -1.7041      2.00000
      6      -1.0393      2.00000
      7       0.2539      2.00000
      8       2.8071      2.00000
      9       3.7393      2.00000
     10       4.1299      2.00000
     11       5.3337      2.00000
     12       6.3084      2.00000
     13       6.4293      2.00000
     14       7.2203      2.00000
     15       8.3757      2.00000
     16      10.1989      2.00000
     17      10.5140      1.29352
     18      11.6365      0.00000
     19      12.1847      0.00000
     20      12.3979      0.00000
     21      16.7324      0.00000
     22      17.3595      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5017      2.00000
      2      -8.4776      2.00000
      3      -7.3228      2.00000
      4      -5.1065      2.00000
      5      -1.1573      2.00000
      6       0.7551      2.00000
      7       1.9025      2.00000
      8       2.0786      2.00000
      9       2.9740      2.00000
     10       3.2715      2.00000
     11       4.0230      2.00000
     12       4.9578      2.00000
     13       6.3514      2.00000
     14       7.5019      2.00000
     15       7.5243      2.00000
     16      10.0556      2.00000
     17      11.1791      0.00000
     18      12.7656      0.00000
     19      13.6979      0.00000
     20      14.2828      0.00000
     21      16.0113      0.00000
     22      16.1660      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9016      2.00000
      2      -6.3785      2.00000
      3      -5.8845      2.00000
      4      -5.4305      2.00000
      5      -0.8409      2.00000
      6      -0.7331      2.00000
      7      -0.3310      2.00000
      8       1.3988      2.00000
      9       2.4422      2.00000
     10       3.3423      2.00000
     11       6.1746      2.00000
     12       7.0953      2.00000
     13       7.2545      2.00000
     14       7.4441      2.00000
     15       7.6281      2.00000
     16      10.3139      1.99866
     17      11.0242      0.00000
     18      11.5850      0.00000
     19      11.6416      0.00000
     20      11.9145      0.00000
     21      16.1420      0.00000
     22      16.2824      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7982      2.00000
      2      -9.0490      2.00000
      3      -4.4161      2.00000
      4      -3.7835      2.00000
      5      -3.3020      2.00000
      6      -2.2710      2.00000
      7      -0.7626      2.00000
      8       3.0507      2.00000
      9       3.1305      2.00000
     10       5.1239      2.00000
     11       5.3147      2.00000
     12       6.3090      2.00000
     13       6.4306      2.00000
     14       6.7257      2.00000
     15       8.6992      2.00000
     16       9.1690      2.00000
     17      11.7960      0.00000
     18      12.0781      0.00000
     19      12.9911      0.00000
     20      14.1249      0.00000
     21      16.5461      0.00000
     22      17.4126      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4135      2.00000
      2      -8.9839      2.00000
      3      -7.6650      2.00000
      4      -4.4305      2.00000
      5      -1.9916      2.00000
      6      -0.9816      2.00000
      7      -0.0534      2.00000
      8       0.5944      2.00000
      9       2.9852      2.00000
     10       3.8482      2.00000
     11       5.1201      2.00000
     12       6.2702      2.00000
     13       7.5306      2.00000
     14       8.2428      2.00000
     15       8.6476      2.00000
     16      10.8934      0.00000
     17      12.0247      0.00000
     18      12.9149      0.00000
     19      14.1958      0.00000
     20      14.3184      0.00000
     21      16.4648      0.00000
     22      17.1218      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9396      2.00000
      2      -7.9361      2.00000
      3      -7.2404      2.00000
      4      -6.2665      2.00000
      5      -1.9126      2.00000
      6      -0.3262      2.00000
      7       1.1677      2.00000
      8       1.9679      2.00000
      9       2.9431      2.00000
     10       3.1493      2.00000
     11       3.8779      2.00000
     12       4.3688      2.00000
     13       5.6499      2.00000
     14       9.0469      2.00000
     15      10.7777      0.00080
     16      11.1496      0.00000
     17      11.4036      0.00000
     18      13.3997      0.00000
     19      15.0511      0.00000
     20      15.1506      0.00000
     21      16.5853      0.00000
     22      18.0332      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0010      2.00000
      2      -8.0634      2.00000
      3      -6.0839      2.00000
      4      -5.2134      2.00000
      5      -1.0982      2.00000
      6      -0.5562      2.00000
      7       0.9284      2.00000
      8       0.9378      2.00000
      9       2.2197      2.00000
     10       3.3755      2.00000
     11       3.7818      2.00000
     12       6.4567      2.00000
     13       7.4720      2.00000
     14       7.4838      2.00000
     15       8.0413      2.00000
     16      10.4563      1.76734
     17      11.1333      0.00000
     18      13.6688      0.00000
     19      14.3018      0.00000
     20      14.3322      0.00000
     21      15.8647      0.00000
     22      17.4003      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0367      2.00000
      2      -8.6718      2.00000
      3      -4.6592      2.00000
      4      -3.5352      2.00000
      5      -3.0473      2.00000
      6      -2.4734      2.00000
      7       0.3534      2.00000
      8       1.0733      2.00000
      9       3.4342      2.00000
     10       3.9888      2.00000
     11       4.4725      2.00000
     12       5.2701      2.00000
     13       8.1394      2.00000
     14       8.7004      2.00000
     15       8.8756      2.00000
     16       9.2772      2.00000
     17      11.1922      0.00000
     18      11.5632      0.00000
     19      13.9462      0.00000
     20      14.4720      0.00000
     21      16.6655      0.00000
     22      18.0804      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5148      2.00000
      2      -7.5309      2.00000
      3      -6.6009      2.00000
      4      -5.6376      2.00000
      5      -1.8829      2.00000
      6      -1.1564      2.00000
      7      -0.1969      2.00000
      8       0.5712      2.00000
      9       1.9089      2.00000
     10       3.6189      2.00000
     11       4.8672      2.00000
     12       6.6294      2.00000
     13       7.1544      2.00000
     14       7.8855      2.00000
     15      10.8752      0.00000
     16      11.0341      0.00000
     17      12.3180      0.00000
     18      13.0417      0.00000
     19      14.7882      0.00000
     20      15.1277      0.00000
     21      15.3965      0.00000
     22      19.0918      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8109      2.00000
      2      -8.4054      2.00000
      3      -8.3846      2.00000
      4      -6.6336      2.00000
      5      -0.3077      2.00000
      6      -0.1048      2.00000
      7       0.6196      2.00000
      8       2.5276      2.00000
      9       2.7502      2.00000
     10       3.5376      2.00000
     11       3.6031      2.00000
     12       4.6480      2.00000
     13       6.4231      2.00000
     14       7.6581      2.00000
     15       8.2435      2.00000
     16      11.2657      0.00000
     17      12.8330      0.00000
     18      13.7418      0.00000
     19      14.1066      0.00000
     20      14.5667      0.00000
     21      15.7814      0.00000
     22      18.6969      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3114      2.00000
      2      -9.0780      2.00000
      3      -6.1213      2.00000
      4      -5.9218      2.00000
      5      -0.4564      2.00000
      6      -0.3455      2.00000
      7       1.5510      2.00000
      8       2.1899      2.00000
      9       3.1186      2.00000
     10       3.7807      2.00000
     11       4.5027      2.00000
     12       5.3758      2.00000
     13       5.8910      2.00000
     14       6.2452      2.00000
     15       8.8947      2.00000
     16       9.4457      2.00000
     17      11.0658      0.00000
     18      11.9328      0.00000
     19      12.2374      0.00000
     20      14.2135      0.00000
     21      17.6119      0.00000
     22      19.0554      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0793      2.00000
      2      -6.5354      2.00000
      3      -4.9766      2.00000
      4      -3.5193      2.00000
      5      -2.9530      2.00000
      6      -2.4299      2.00000
      7      -1.0107      2.00000
      8       1.9234      2.00000
      9       2.8499      2.00000
     10       4.0108      2.00000
     11       5.9077      2.00000
     12       7.1263      2.00000
     13       8.2096      2.00000
     14       8.3350      2.00000
     15       8.8235      2.00000
     16       9.0212      2.00000
     17      10.2761      1.99982
     18      10.2994      1.99936
     19      11.7970      0.00000
     20      12.7856      0.00000
     21      16.6083      0.00000
     22      16.8858      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1972      2.00000
      2      -7.1185      2.00000
      3      -6.7554      2.00000
      4      -5.2555      2.00000
      5      -1.9036      2.00000
      6      -0.0821      2.00000
      7       0.9030      2.00000
      8       1.4187      2.00000
      9       1.4536      2.00000
     10       2.8667      2.00000
     11       5.8919      2.00000
     12       7.0529      2.00000
     13       7.0795      2.00000
     14       8.6597      2.00000
     15       8.8721      2.00000
     16       9.1251      2.00000
     17      11.0134      0.00000
     18      11.3274      0.00000
     19      13.2648      0.00000
     20      14.2387      0.00000
     21      15.2660      0.00000
     22      18.2142      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9644      2.00000
      2      -9.0939      2.00000
      3      -6.9954      2.00000
      4      -6.3043      2.00000
      5       0.0117      2.00000
      6       1.5442      2.00000
      7       2.2636      2.00000
      8       2.3907      2.00000
      9       3.0524      2.00000
     10       3.8989      2.00000
     11       3.9101      2.00000
     12       4.6776      2.00000
     13       5.2957      2.00000
     14       6.5921      2.00000
     15       7.4413      2.00000
     16       9.3635      2.00000
     17      11.4473      0.00000
     18      12.8606      0.00000
     19      13.0342      0.00000
     20      13.2420      0.00000
     21      15.1199      0.00000
     22      18.5237      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6630      2.00000
      2      -6.6378      2.00000
      3      -6.4605      2.00000
      4      -5.9984      2.00000
      5      -0.4742      2.00000
      6      -0.2177      2.00000
      7       0.0037      2.00000
      8       2.7845      2.00000
      9       3.4663      2.00000
     10       4.8155      2.00000
     11       5.7944      2.00000
     12       6.4280      2.00000
     13       6.7194      2.00000
     14       6.9443      2.00000
     15       7.5695      2.00000
     16       8.4308      2.00000
     17       9.3988      2.00000
     18      10.1247      2.00000
     19      10.5899      0.48587
     20      12.6308      0.00000
     21      16.0843      0.00000
     22      18.1886      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1751      2.00000
      2      -7.6607      2.00000
      3      -6.9062      2.00000
      4      -4.5212      2.00000
      5      -1.5413      2.00000
      6      -0.8462      2.00000
      7       0.4813      2.00000
      8       2.3047      2.00000
      9       3.1145      2.00000
     10       3.6285      2.00000
     11       4.9507      2.00000
     12       6.2579      2.00000
     13       6.5019      2.00000
     14       7.3756      2.00000
     15       7.4517      2.00000
     16      11.2150      0.00000
     17      11.2630      0.00000
     18      12.4130      0.00000
     19      12.6445      0.00000
     20      12.8076      0.00000
     21      15.5291      0.00000
     22      18.0238      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5208      2.00000
      2      -8.5100      2.00000
      3      -5.5712      2.00000
      4      -5.0685      2.00000
      5      -2.5409      2.00000
      6      -1.6536      2.00000
      7      -1.4815      2.00000
      8       2.4771      2.00000
      9       3.8372      2.00000
     10       4.4519      2.00000
     11       4.6421      2.00000
     12       6.3146      2.00000
     13       7.9321      2.00000
     14       8.2362      2.00000
     15       8.8134      2.00000
     16       9.3263      2.00000
     17      11.6533      0.00000
     18      13.5578      0.00000
     19      13.9935      0.00000
     20      14.1744      0.00000
     21      15.5766      0.00000
     22      16.8744      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.3446      2.00000
      2      -8.7667      2.00000
      3      -8.6600      2.00000
      4      -3.4274      2.00000
      5      -1.2361      2.00000
      6      -1.1623      2.00000
      7       0.0205      2.00000
      8       0.3848      2.00000
      9       2.8365      2.00000
     10       4.2464      2.00000
     11       5.5473      2.00000
     12       6.7745      2.00000
     13       6.9894      2.00000
     14       7.0204      2.00000
     15       7.9904      2.00000
     16      10.4658      1.71047
     17      11.2127      0.00000
     18      14.3992      0.00000
     19      14.4844      0.00000
     20      15.0786      0.00000
     21      15.8936      0.00000
     22      17.7007      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5606      2.00000
      2      -9.1024      2.00000
      3      -6.4704      2.00000
      4      -5.0345      2.00000
      5       0.0958      2.00000
      6       0.4439      2.00000
      7       0.6190      2.00000
      8       2.0733      2.00000
      9       3.2009      2.00000
     10       3.2376      2.00000
     11       4.0744      2.00000
     12       4.7252      2.00000
     13       5.7261      2.00000
     14       6.9780      2.00000
     15       9.3471      2.00000
     16      10.2364      1.99998
     17      10.3916      1.96493
     18      12.2287      0.00000
     19      13.1955      0.00000
     20      13.9794      0.00000
     21      17.5331      0.00000
     22      18.6265      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1670      2.00000
      2      -8.2583      2.00000
      3      -6.3431      2.00000
      4      -6.1721      2.00000
      5      -2.0283      2.00000
      6      -1.6180      2.00000
      7       0.3865      2.00000
      8       2.1211      2.00000
      9       2.3830      2.00000
     10       4.1853      2.00000
     11       5.8825      2.00000
     12       6.5490      2.00000
     13       7.3614      2.00000
     14       8.3632      2.00000
     15       8.5677      2.00000
     16      10.2065      2.00000
     17      11.9198      0.00000
     18      12.0164      0.00000
     19      12.9889      0.00000
     20      15.5845      0.00000
     21      15.9625      0.00000
     22      17.0866      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3655      2.00000
      2      -9.0344      2.00000
      3      -5.5220      2.00000
      4      -4.2173      2.00000
      5      -3.6362      2.00000
      6      -3.5015      2.00000
      7      -1.4846      2.00000
      8      -0.9832      2.00000
      9       4.5058      2.00000
     10       6.2682      2.00000
     11       6.5325      2.00000
     12       8.0890      2.00000
     13       8.8523      2.00000
     14       8.9958      2.00000
     15       9.2262      2.00000
     16       9.5653      2.00000
     17      11.2214      0.00000
     18      11.7711      0.00000
     19      14.5473      0.00000
     20      15.4018      0.00000
     21      16.7881      0.00000
     22      17.3639      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0284      2.00000
      2      -8.2547      2.00000
      3      -8.0005      2.00000
      4      -4.3190      2.00000
      5      -3.3104      2.00000
      6      -2.1270      2.00000
      7      -1.3712      2.00000
      8       0.0904      2.00000
      9       3.3218      2.00000
     10       5.9787      2.00000
     11       6.2457      2.00000
     12       6.8891      2.00000
     13       7.1622      2.00000
     14       9.1780      2.00000
     15      10.3932      1.96297
     16      10.6143      0.29758
     17      11.1728      0.00000
     18      12.5092      0.00000
     19      15.9369      0.00000
     20      15.9997      0.00000
     21      16.1374      0.00000
     22      18.3396      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8353      2.00000
      2      -8.1781      2.00000
      3      -7.1133      2.00000
      4      -6.6352      2.00000
      5      -1.5180      2.00000
      6      -0.2940      2.00000
      7       0.5329      2.00000
      8       2.4092      2.00000
      9       3.1509      2.00000
     10       3.5128      2.00000
     11       4.0373      2.00000
     12       5.9086      2.00000
     13       6.7334      2.00000
     14       7.8405      2.00000
     15       8.3570      2.00000
     16      10.9745      0.00000
     17      12.0160      0.00000
     18      13.8558      0.00000
     19      13.9331      0.00000
     20      14.1124      0.00000
     21      17.3311      0.00000
     22      18.9731      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0087      2.00000
      2      -8.3287      2.00000
      3      -7.5905      2.00000
      4      -4.7858      2.00000
      5      -1.0383      2.00000
      6      -0.9066      2.00000
      7      -0.4932      2.00000
      8      -0.0557      2.00000
      9       2.2378      2.00000
     10       5.5954      2.00000
     11       6.2477      2.00000
     12       7.2587      2.00000
     13       7.2884      2.00000
     14       7.6525      2.00000
     15       8.0031      2.00000
     16       9.9259      2.00000
     17      10.6633      0.08284
     18      12.9797      0.00000
     19      13.8278      0.00000
     20      14.7683      0.00000
     21      17.9564      0.00000
     22      18.2064      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0819      2.00000
      2      -8.0764      2.00000
      3      -5.5816      2.00000
      4      -4.3258      2.00000
      5      -3.2668      2.00000
      6      -2.5532      2.00000
      7      -2.4354      2.00000
      8      -1.6894      2.00000
      9       4.8052      2.00000
     10       5.3883      2.00000
     11       6.6547      2.00000
     12       6.6992      2.00000
     13       8.6866      2.00000
     14       9.2742      2.00000
     15      10.4613      1.73837
     16      10.4657      1.71066
     17      10.6671      0.07372
     18      13.0492      0.00000
     19      15.3554      0.00000
     20      15.7781      0.00000
     21      16.4281      0.00000
     22      18.1828      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0851      2.00000
      2      -8.3633      2.00000
      3      -6.8532      2.00000
      4      -6.3776      2.00000
      5      -2.7730      2.00000
      6      -2.2072      2.00000
      7      -1.2818      2.00000
      8       1.1800      2.00000
      9       4.6249      2.00000
     10       4.7816      2.00000
     11       6.6649      2.00000
     12       6.8831      2.00000
     13       7.9344      2.00000
     14       7.9685      2.00000
     15       8.4472      2.00000
     16       9.7354      2.00000
     17      12.0173      0.00000
     18      13.0928      0.00000
     19      15.0169      0.00000
     20      15.5661      0.00000
     21      16.1244      0.00000
     22      19.2825      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7557      2.00000
      2      -8.4777      2.00000
      3      -8.1140      2.00000
      4      -7.2458      2.00000
      5      -1.4242      2.00000
      6       1.6606      2.00000
      7       1.8574      2.00000
      8       1.9563      2.00000
      9       3.2041      2.00000
     10       3.3532      2.00000
     11       3.9927      2.00000
     12       4.5181      2.00000
     13       6.0086      2.00000
     14       8.1084      2.00000
     15       8.7927      2.00000
     16       9.5263      2.00000
     17      12.3866      0.00000
     18      12.7228      0.00000
     19      13.6006      0.00000
     20      14.2148      0.00000
     21      17.1439      0.00000
     22      19.0984      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1081      2.00000
      2      -8.1290      2.00000
      3      -6.7786      2.00000
      4      -3.9810      2.00000
      5      -0.8207      2.00000
      6      -0.8050      2.00000
      7      -0.1348      2.00000
      8       1.7622      2.00000
      9       2.6439      2.00000
     10       3.5418      2.00000
     11       5.1450      2.00000
     12       5.4294      2.00000
     13       7.0729      2.00000
     14       7.4351      2.00000
     15      10.1193      2.00000
     16      10.1299      2.00000
     17      10.1336      2.00000
     18      11.1630      0.00000
     19      11.8968      0.00000
     20      14.7614      0.00000
     21      18.0692      0.00000
     22      18.2857      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7637      2.00000
      2      -8.1020      2.00000
      3      -5.7863      2.00000
      4      -4.7181      2.00000
      5      -2.7878      2.00000
      6      -1.3322      2.00000
      7      -0.3854      2.00000
      8       0.3525      2.00000
      9       2.2025      2.00000
     10       4.5987      2.00000
     11       5.6707      2.00000
     12       7.0158      2.00000
     13       7.4724      2.00000
     14       9.0309      2.00000
     15       9.1271      2.00000
     16      10.0762      2.00000
     17      10.3163      1.99849
     18      13.4706      0.00000
     19      13.8792      0.00000
     20      15.9367      0.00000
     21      16.3441      0.00000
     22      17.0293      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2373      2.00000
      2      -9.1747      2.00000
      3      -7.9954      2.00000
      4      -4.8334      2.00000
      5      -2.1649      2.00000
      6       0.1093      2.00000
      7       1.1810      2.00000
      8       2.1200      2.00000
      9       2.7086      2.00000
     10       3.5316      2.00000
     11       4.5112      2.00000
     12       6.2044      2.00000
     13       6.5521      2.00000
     14       7.2759      2.00000
     15       7.9477      2.00000
     16      11.1271      0.00000
     17      11.3664      0.00000
     18      12.7092      0.00000
     19      14.4908      0.00000
     20      14.6786      0.00000
     21      15.1172      0.00000
     22      19.3011      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1794      2.00000
      2      -9.2591      2.00000
      3      -6.7914      2.00000
      4      -5.9172      2.00000
      5       0.9456      2.00000
      6       1.2961      2.00000
      7       1.8101      2.00000
      8       2.6393      2.00000
      9       2.9444      2.00000
     10       3.3081      2.00000
     11       4.6628      2.00000
     12       4.9773      2.00000
     13       5.2069      2.00000
     14       5.3007      2.00000
     15       6.4061      2.00000
     16      10.6393      0.16279
     17      11.6922      0.00000
     18      12.2865      0.00000
     19      12.6340      0.00000
     20      13.9848      0.00000
     21      15.1805      0.00000
     22      19.8858      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
  9.427  12.518  -0.002   0.003   0.003   0.008  -0.015  -0.010
 12.518  16.622  -0.003   0.004   0.004   0.010  -0.021  -0.013
 -0.002  -0.003  -3.634   0.000  -0.001   7.104  -0.002   0.000
  0.003   0.004   0.000  -3.638  -0.004  -0.002   7.108   0.004
  0.003   0.004  -0.001  -0.004  -3.631   0.000   0.004   7.100
  0.008   0.010   7.104  -0.002   0.000 -15.976   0.009   0.003
 -0.015  -0.021  -0.002   7.108   0.004   0.009 -15.982  -0.002
 -0.010  -0.013   0.000   0.004   7.100   0.003  -0.002 -15.976
 total augmentation occupancy for first ion, spin component:           1
  8.902  -4.163  -0.571   1.039   0.454  -0.093   0.160   0.066
 -4.163   2.132   0.375  -0.595  -0.314   0.051  -0.084  -0.035
 -0.571   0.375   1.748   0.225   0.199   0.151   0.012   0.025
  1.039  -0.595   0.225   1.870   0.302   0.012   0.158   0.026
  0.454  -0.314   0.199   0.302   1.363   0.025   0.026   0.104
 -0.093   0.051   0.151   0.012   0.025   0.016   0.001   0.003
  0.160  -0.084   0.012   0.158   0.026   0.001   0.017   0.003
  0.066  -0.035   0.025   0.026   0.104   0.003   0.003   0.010


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


    CHARGE:  cpu time    0.0465: real time    0.0465
    FORLOC:  cpu time    0.0020: real time    0.0020
    FORNL :  cpu time    0.1072: real time    0.1072
    STRESS:  cpu time    0.2367: real time    0.2367
    FORCOR:  cpu time    0.0215: real time    0.0215
    FORHAR:  cpu time    0.0051: real time    0.0051
    MIXING:  cpu time    0.0007: real time    0.0007
    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   123.33301   123.33301   123.33301
  Ewald    -627.71841  -365.68011  -379.38287   151.46382   119.89098   132.39369
  Hartree    16.55956    64.91491    45.55818    33.17078    35.40600    18.41006
  E(xc)    -124.69093  -124.09940  -124.30863     0.46440     0.02709     0.05030
  Local     117.26321  -164.10809  -120.13502  -172.26523  -143.51136  -127.32787
  n-local   -21.46983   -25.19298   -26.67290    -0.91185    -5.80413    -6.14292
  augment    -3.09274    -3.18538    -3.35900    -0.06103    -0.05356    -0.17221
  Kinetic   539.61106   538.49796   543.55301   -11.32720    46.72577    18.97152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      19.79493    44.47993    58.58579     0.53368    52.68078    36.18257
  in kB     744.00123  1671.79825  2201.97309    20.05872  1980.03074  1359.93812
  external pressure =     1539.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.266E+02 -.427E+02 0.700E+02   -.298E+02 0.447E+02 -.771E+02   0.436E+01 -.371E+01 0.178E+00   0.358E-04 0.224E-03 -.236E-03
   -.266E+02 0.427E+02 -.700E+02   0.298E+02 -.447E+02 0.771E+02   -.436E+01 0.371E+01 -.178E+00   -.358E-04 -.224E-03 0.236E-03
   0.266E+02 -.427E+02 0.700E+02   -.298E+02 0.447E+02 -.771E+02   0.436E+01 -.371E+01 0.178E+00   0.358E-04 0.224E-03 -.236E-03
   -.266E+02 0.427E+02 -.700E+02   0.298E+02 -.447E+02 0.771E+02   -.436E+01 0.371E+01 -.178E+00   -.358E-04 -.224E-03 0.236E-03
   0.266E+02 -.427E+02 0.700E+02   -.298E+02 0.447E+02 -.771E+02   0.436E+01 -.371E+01 0.178E+00   0.358E-04 0.224E-03 -.236E-03
   -.266E+02 0.427E+02 -.700E+02   0.298E+02 -.447E+02 0.771E+02   -.436E+01 0.371E+01 -.178E+00   -.358E-04 -.224E-03 0.236E-03
   0.266E+02 -.427E+02 0.700E+02   -.298E+02 0.447E+02 -.771E+02   0.436E+01 -.371E+01 0.178E+00   0.358E-04 0.224E-03 -.236E-03
   -.266E+02 0.427E+02 -.700E+02   0.298E+02 -.447E+02 0.771E+02   -.436E+01 0.371E+01 -.178E+00   -.358E-04 -.224E-03 0.236E-03
 -----------------------------------------------------------------------------------------------
   -.144E-11 0.212E-11 -.217E-11   -.355E-14 -.711E-14 0.000E+00   0.000E+00 -.266E-14 -.555E-16   -.557E-14 0.270E-14 -.730E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.16101     -1.03485      1.55330         1.108487     -1.663959     -6.923569
      2.67469     -0.81861      2.65668        -1.108487      1.663959      6.923569
      2.66662     -0.46361     -0.81428         1.108487     -1.663959     -6.923569
      3.18030     -0.24737      0.28909        -1.108487      1.663959      6.923569
      1.40420     -2.58718      0.45467         1.108487     -1.663959     -6.923569
      1.91788     -2.37095      1.55805        -1.108487      1.663959      6.923569
      3.94457     -2.36489      1.15756         1.108487     -1.663959     -6.923569
      4.45825     -2.14865      2.26094        -1.108487      1.663959      6.923569
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.60496556 eV

  energy  without entropy=      -48.59236207  energy(sigma->0) =      -48.59866381
 
 d Force = 0.2440558E+00[-0.223E+00, 0.711E+00]  d Energy = 0.1554165E+00 0.886E-01
 d Force = 0.1809427E+02[ 0.185E+02, 0.177E+02]  d Ewald  = 0.1827924E+02-0.185E+00


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


    POTLOK:  cpu time    0.0221: real time    0.0221


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




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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0199: real time    0.0199
     LOOP+:  cpu time    4.7139: real time    4.7141


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


    POTLOK:  cpu time    0.0206: real time    0.0206
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4304: real time    0.4304
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4958: real time    0.4958

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.6296394E-01  (-0.1491333E+01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7915590 magnetization 

 Broyden mixing:
  rms(total) = 0.11159E+00    rms(broyden)= 0.11153E+00
  rms(prec ) = 0.24181E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.75451712
  -Hartree energ DENC   =      -129.94583319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.67117732
  PAW double counting   =      3805.77181977    -3811.58738368
  entropy T*S    EENTRO =        -0.01311750
  eigenvalues    EBANDS =        35.65461021
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.66793037 eV

  energy without entropy =      -48.65481287  energy(sigma->0) =      -48.66137162


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5087: real time    0.5087
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0416: real time    0.0416
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5744: real time    0.5744

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) : 0.6099163E-02  (-0.1747931E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7930641 magnetization 

 Broyden mixing:
  rms(total) = 0.66744E-01    rms(broyden)= 0.66739E-01
  rms(prec ) = 0.13902E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9928
  1.9928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.75451712
  -Hartree energ DENC   =      -131.21251799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.75997957
  PAW double counting   =      3863.83348718    -3869.68290845
  entropy T*S    EENTRO =        -0.01322528
  eigenvalues    EBANDS =        36.87255706
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.66183120 eV

  energy without entropy =      -48.64860593  energy(sigma->0) =      -48.65521857


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4896: real time    0.4896
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0524: real time    0.0524
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.5664: real time    0.5664

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.8590002E-02  (-0.2835161E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7901280 magnetization 

 Broyden mixing:
  rms(total) = 0.12888E-01    rms(broyden)= 0.12887E-01
  rms(prec ) = 0.23914E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5473
  1.0227  2.0718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.75451712
  -Hartree energ DENC   =      -132.65978367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.86496332
  PAW double counting   =      3943.25518428    -3949.15153881
  entropy T*S    EENTRO =        -0.01293273
  eigenvalues    EBANDS =        38.27006972
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.65324120 eV

  energy without entropy =      -48.64030847  energy(sigma->0) =      -48.64677484


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0266: real time    0.0266
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.6217: real time    0.6217
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7109: real time    0.7109

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.4792488E-04  (-0.3023620E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7902130 magnetization 

 Broyden mixing:
  rms(total) = 0.79054E-02    rms(broyden)= 0.79053E-02
  rms(prec ) = 0.10911E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6677
  2.3476  1.3277  1.3277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.75451712
  -Hartree energ DENC   =      -132.43004169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.84957516
  PAW double counting   =      3947.17709798    -3953.06729836
  entropy T*S    EENTRO =        -0.01297122
  eigenvalues    EBANDS =        38.04955230
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.65328913 eV

  energy without entropy =      -48.64031790  energy(sigma->0) =      -48.64680352


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6835: real time    0.6836
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7749: real time    0.7749

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) :-0.2648849E-04  (-0.6205055E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7902645 magnetization 

 Broyden mixing:
  rms(total) = 0.14067E-02    rms(broyden)= 0.14066E-02
  rms(prec ) = 0.24773E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5966
  2.4514  1.7394  1.1598  1.0358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.75451712
  -Hartree energ DENC   =      -132.42977837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.85065626
  PAW double counting   =      3960.53633497    -3966.42678683
  entropy T*S    EENTRO =        -0.01296006
  eigenvalues    EBANDS =        38.04842171
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.65331562 eV

  energy without entropy =      -48.64035555  energy(sigma->0) =      -48.64683559


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5658: real time    0.5658
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5977: real time    0.5977

 eigenvalue-minimisations  :  1486
 total energy-change (2. order) : 0.2234578E-06  (-0.5282093E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7902645 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.75451712
  -Hartree energ DENC   =      -132.41850550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.84997720
  PAW double counting   =      3961.91160632    -3967.80152137
  entropy T*S    EENTRO =        -0.01296427
  eigenvalues    EBANDS =        38.03729554
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.65331539 eV

  energy without entropy =      -48.64035112  energy(sigma->0) =      -48.64683326


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9628       2 -44.9628       3 -44.9628       4 -44.9628       5 -44.9628
       6 -44.9628       7 -44.9628       8 -44.9628
 
 
 
 E-fermi :  10.5552     XC(G=0): -13.6114     alpha+bet :-18.8091

 Fermi energy:        10.5552476719

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0155      2.00000
      2      -6.8730      2.00000
      3      -4.7912      2.00000
      4      -4.3285      2.00000
      5      -2.5482      2.00000
      6      -2.4662      2.00000
      7      -1.4430      2.00000
      8       2.3711      2.00000
      9       2.6738      2.00000
     10       5.8548      2.00000
     11       5.8926      2.00000
     12       6.5202      2.00000
     13       7.9545      2.00000
     14       8.2088      2.00000
     15       9.2145      2.00000
     16       9.3507      2.00000
     17       9.8732      2.00000
     18      10.2917      1.99981
     19      10.4958      1.59938
     20      10.6072      0.46292
     21      16.6250      0.00000
     22      17.1434      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8327      2.00000
      2      -7.9100      2.00000
      3      -7.4360      2.00000
      4      -4.5917      2.00000
      5      -1.8945      2.00000
      6      -1.0161      2.00000
      7       0.1601      2.00000
      8       2.4855      2.00000
      9       3.6946      2.00000
     10       4.1868      2.00000
     11       5.4769      2.00000
     12       6.0041      2.00000
     13       6.3000      2.00000
     14       6.8650      2.00000
     15       8.4034      2.00000
     16      10.0049      2.00000
     17      10.8607      0.00002
     18      11.8182      0.00000
     19      12.3543      0.00000
     20      12.4028      0.00000
     21      16.7454      0.00000
     22      17.2134      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5229      2.00000
      2      -8.5143      2.00000
      3      -7.3604      2.00000
      4      -5.1999      2.00000
      5      -1.3312      2.00000
      6       0.5875      2.00000
      7       1.9153      2.00000
      8       2.1209      2.00000
      9       2.8747      2.00000
     10       3.1262      2.00000
     11       3.9319      2.00000
     12       4.7917      2.00000
     13       6.1599      2.00000
     14       7.2951      2.00000
     15       7.5420      2.00000
     16      10.2041      2.00000
     17      10.7693      0.00246
     18      13.1036      0.00000
     19      13.8596      0.00000
     20      14.4809      0.00000
     21      15.9887      0.00000
     22      16.5573      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9178      2.00000
      2      -6.4510      2.00000
      3      -5.9538      2.00000
      4      -5.5002      2.00000
      5      -0.8630      2.00000
      6      -0.8185      2.00000
      7      -0.3967      2.00000
      8       1.1559      2.00000
      9       2.3554      2.00000
     10       3.4277      2.00000
     11       5.7977      2.00000
     12       6.9503      2.00000
     13       7.0691      2.00000
     14       7.3131      2.00000
     15       7.8350      2.00000
     16       9.9781      2.00000
     17      11.1718      0.00000
     18      11.6588      0.00000
     19      11.7369      0.00000
     20      11.9902      0.00000
     21      16.1734      0.00000
     22      17.0450      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8221      2.00000
      2      -9.0727      2.00000
      3      -4.5296      2.00000
      4      -3.9918      2.00000
      5      -3.3014      2.00000
      6      -2.1829      2.00000
      7      -0.9333      2.00000
      8       2.8550      2.00000
      9       3.0401      2.00000
     10       4.8455      2.00000
     11       5.3008      2.00000
     12       6.0179      2.00000
     13       6.5457      2.00000
     14       6.8744      2.00000
     15       8.5562      2.00000
     16       9.1179      2.00000
     17      11.9989      0.00000
     18      12.0408      0.00000
     19      13.1918      0.00000
     20      13.9921      0.00000
     21      16.6259      0.00000
     22      17.3767      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4516      2.00000
      2      -8.9981      2.00000
      3      -7.6962      2.00000
      4      -4.5745      2.00000
      5      -2.1690      2.00000
      6      -1.0761      2.00000
      7      -0.0450      2.00000
      8       0.6394      2.00000
      9       3.1088      2.00000
     10       3.6358      2.00000
     11       4.7365      2.00000
     12       6.1652      2.00000
     13       7.4829      2.00000
     14       8.1160      2.00000
     15       8.1968      2.00000
     16      10.9349      0.00000
     17      12.1569      0.00000
     18      13.2567      0.00000
     19      14.2725      0.00000
     20      14.5967      0.00000
     21      16.3596      0.00000
     22      17.0761      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9605      2.00000
      2      -7.9543      2.00000
      3      -7.3102      2.00000
      4      -6.3502      2.00000
      5      -2.1037      2.00000
      6      -0.2367      2.00000
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      8       1.7393      2.00000
      9       2.8702      2.00000
     10       3.0065      2.00000
     11       3.8347      2.00000
     12       4.2839      2.00000
     13       5.4076      2.00000
     14       8.5071      2.00000
     15      10.6281      0.30295
     16      11.0552      0.00000
     17      11.5356      0.00000
     18      13.6775      0.00000
     19      15.3284      0.00000
     20      15.4692      0.00000
     21      16.6173      0.00000
     22      18.0196      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0203      2.00000
      2      -8.1078      2.00000
      3      -6.1361      2.00000
      4      -5.3162      2.00000
      5      -1.2224      2.00000
      6      -0.5552      2.00000
      7       0.8045      2.00000
      8       0.8109      2.00000
      9       2.2997      2.00000
     10       3.3231      2.00000
     11       3.5054      2.00000
     12       6.5013      2.00000
     13       7.0650      2.00000
     14       7.3882      2.00000
     15       7.8617      2.00000
     16      10.6287      0.29881
     17      11.3123      0.00000
     18      13.5401      0.00000
     19      14.2114      0.00000
     20      14.4743      0.00000
     21      16.2235      0.00000
     22      17.5586      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0544      2.00000
      2      -8.7151      2.00000
      3      -4.8370      2.00000
      4      -3.4471      2.00000
      5      -3.2899      2.00000
      6      -2.3861      2.00000
      7       0.4047      2.00000
      8       0.9023      2.00000
      9       3.1555      2.00000
     10       3.7053      2.00000
     11       4.1927      2.00000
     12       5.4582      2.00000
     13       7.9863      2.00000
     14       8.7717      2.00000
     15       8.8454      2.00000
     16       9.1515      2.00000
     17      11.3919      0.00000
     18      11.4744      0.00000
     19      13.9351      0.00000
     20      14.8735      0.00000
     21      16.9850      0.00000
     22      18.1866      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5290      2.00000
      2      -7.6029      2.00000
      3      -6.6438      2.00000
      4      -5.7263      2.00000
      5      -1.9673      2.00000
      6      -1.0605      2.00000
      7      -0.3839      2.00000
      8       0.5293      2.00000
      9       1.7220      2.00000
     10       3.7012      2.00000
     11       4.6191      2.00000
     12       6.5624      2.00000
     13       6.7524      2.00000
     14       7.6575      2.00000
     15      10.5373      1.20054
     16      11.1525      0.00000
     17      12.6134      0.00000
     18      12.9095      0.00000
     19      15.3699      0.00000
     20      15.4336      0.00000
     21      15.4702      0.00000
     22      19.0397      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8279      2.00000
      2      -8.4520      2.00000
      3      -8.4118      2.00000
      4      -6.7213      2.00000
      5      -0.5317      2.00000
      6       0.0109      2.00000
      7       0.3513      2.00000
      8       2.5329      2.00000
      9       2.7470      2.00000
     10       3.5033      2.00000
     11       3.5496      2.00000
     12       4.5653      2.00000
     13       5.9911      2.00000
     14       7.2982      2.00000
     15       8.2613      2.00000
     16      10.9195      0.00000
     17      13.0644      0.00000
     18      14.1963      0.00000
     19      14.3056      0.00000
     20      14.8032      0.00000
     21      15.8984      0.00000
     22      18.6720      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3384      2.00000
      2      -9.1074      2.00000
      3      -6.1576      2.00000
      4      -6.0140      2.00000
      5      -0.6315      2.00000
      6      -0.3394      2.00000
      7       1.3420      2.00000
      8       2.0739      2.00000
      9       2.9588      2.00000
     10       3.8283      2.00000
     11       4.4866      2.00000
     12       5.3318      2.00000
     13       5.5185      2.00000
     14       6.2062      2.00000
     15       8.6639      2.00000
     16       9.5851      2.00000
     17      11.0153      0.00000
     18      12.0902      0.00000
     19      12.4744      0.00000
     20      14.5260      0.00000
     21      17.6321      0.00000
     22      19.2746      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0941      2.00000
      2      -6.6047      2.00000
      3      -5.1369      2.00000
      4      -3.6205      2.00000
      5      -2.8740      2.00000
      6      -2.4834      2.00000
      7      -0.9822      2.00000
      8       1.7264      2.00000
      9       2.5361      2.00000
     10       3.8008      2.00000
     11       5.8212      2.00000
     12       7.2398      2.00000
     13       7.9788      2.00000
     14       8.2698      2.00000
     15       8.9345      2.00000
     16       8.9726      2.00000
     17       9.8795      2.00000
     18      10.4942      1.61202
     19      11.9187      0.00000
     20      13.0502      0.00000
     21      17.0366      0.00000
     22      17.3308      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2126      2.00000
      2      -7.1676      2.00000
      3      -6.8218      2.00000
      4      -5.3404      2.00000
      5      -1.9363      2.00000
      6      -0.0563      2.00000
      7       0.8246      2.00000
      8       1.1922      2.00000
      9       1.3079      2.00000
     10       2.6296      2.00000
     11       5.8188      2.00000
     12       6.9000      2.00000
     13       7.1030      2.00000
     14       8.3381      2.00000
     15       8.8762      2.00000
     16       9.0170      2.00000
     17      11.1103      0.00000
     18      11.5229      0.00000
     19      13.4101      0.00000
     20      14.4237      0.00000
     21      15.4411      0.00000
     22      18.6356      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9927      2.00000
      2      -9.1163      2.00000
      3      -7.0583      2.00000
      4      -6.3502      2.00000
      5      -0.2519      2.00000
      6       1.4125      2.00000
      7       2.0067      2.00000
      8       2.3829      2.00000
      9       3.1133      2.00000
     10       3.7146      2.00000
     11       3.8303      2.00000
     12       4.6940      2.00000
     13       5.3637      2.00000
     14       6.4294      2.00000
     15       7.2902      2.00000
     16       8.9670      2.00000
     17      11.5980      0.00000
     18      13.1238      0.00000
     19      13.2274      0.00000
     20      13.5268      0.00000
     21      15.3531      0.00000
     22      18.5163      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6816      2.00000
      2      -6.6892      2.00000
      3      -6.5412      2.00000
      4      -6.0404      2.00000
      5      -0.4721      2.00000
      6      -0.3589      2.00000
      7      -0.1307      2.00000
      8       2.7310      2.00000
      9       3.1315      2.00000
     10       4.6087      2.00000
     11       5.5738      2.00000
     12       6.3468      2.00000
     13       6.7723      2.00000
     14       6.8405      2.00000
     15       7.6370      2.00000
     16       8.6264      2.00000
     17       9.4872      2.00000
     18       9.7520      2.00000
     19      10.7746      0.00192
     20      12.8503      0.00000
     21      16.6879      0.00000
     22      18.2221      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1964      2.00000
      2      -7.7183      2.00000
      3      -6.9396      2.00000
      4      -4.6181      2.00000
      5      -1.5805      2.00000
      6      -1.0427      2.00000
      7       0.4486      2.00000
      8       2.3536      2.00000
      9       3.1864      2.00000
     10       3.3116      2.00000
     11       4.8701      2.00000
     12       5.9437      2.00000
     13       6.4218      2.00000
     14       7.0724      2.00000
     15       7.2912      2.00000
     16      11.2281      0.00000
     17      11.3983      0.00000
     18      12.7152      0.00000
     19      12.8038      0.00000
     20      12.9968      0.00000
     21      15.4662      0.00000
     22      18.0107      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5441      2.00000
      2      -8.5291      2.00000
      3      -5.6428      2.00000
      4      -5.1820      2.00000
      5      -2.5757      2.00000
      6      -1.8217      2.00000
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      8       2.4718      2.00000
      9       3.8515      2.00000
     10       4.0463      2.00000
     11       4.4365      2.00000
     12       5.9173      2.00000
     13       8.0889      2.00000
     14       8.4838      2.00000
     15       8.6264      2.00000
     16       9.2122      2.00000
     17      11.7861      0.00000
     18      13.5992      0.00000
     19      14.0934      0.00000
     20      14.4474      0.00000
     21      15.4156      0.00000
     22      16.9375      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.3675      2.00000
      2      -8.8033      2.00000
      3      -8.6977      2.00000
      4      -3.5915      2.00000
      5      -1.3111      2.00000
      6      -1.2292      2.00000
      7      -0.0323      2.00000
      8       0.4342      2.00000
      9       2.6028      2.00000
     10       3.9612      2.00000
     11       5.6497      2.00000
     12       6.5945      2.00000
     13       6.7266      2.00000
     14       6.8341      2.00000
     15       7.9623      2.00000
     16      10.5245      1.33640
     17      11.2485      0.00000
     18      14.4629      0.00000
     19      14.5038      0.00000
     20      15.4165      0.00000
     21      16.2273      0.00000
     22      17.7610      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5865      2.00000
      2      -9.1378      2.00000
      3      -6.5372      2.00000
      4      -5.1091      2.00000
      5       0.1926      2.00000
      6       0.3152      2.00000
      7       0.4105      2.00000
      8       2.0787      2.00000
      9       2.9641      2.00000
     10       3.1931      2.00000
     11       3.9004      2.00000
     12       4.6952      2.00000
     13       5.5934      2.00000
     14       6.5887      2.00000
     15       9.4629      2.00000
     16      10.0341      2.00000
     17      10.2891      1.99983
     18      12.4455      0.00000
     19      13.3741      0.00000
     20      14.1768      0.00000
     21      18.0649      0.00000
     22      18.5397      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1963      2.00000
      2      -8.2787      2.00000
      3      -6.4109      2.00000
      4      -6.2416      2.00000
      5      -2.1891      2.00000
      6      -1.6403      2.00000
      7       0.3087      2.00000
      8       2.1567      2.00000
      9       2.1577      2.00000
     10       4.2241      2.00000
     11       5.8368      2.00000
     12       6.3779      2.00000
     13       7.0135      2.00000
     14       8.1801      2.00000
     15       8.2437      2.00000
     16      10.5701      0.83361
     17      11.6269      0.00000
     18      12.1107      0.00000
     19      13.2189      0.00000
     20      15.7398      0.00000
     21      16.1772      0.00000
     22      16.9977      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4070      2.00000
      2      -9.0390      2.00000
      3      -5.6193      2.00000
      4      -4.2030      2.00000
      5      -3.8209      2.00000
      6      -3.6546      2.00000
      7      -1.4503      2.00000
      8      -0.9264      2.00000
      9       4.1238      2.00000
     10       5.8998      2.00000
     11       6.8239      2.00000
     12       7.9345      2.00000
     13       8.2579      2.00000
     14       8.8427      2.00000
     15       9.3521      2.00000
     16       9.6657      2.00000
     17      11.3723      0.00000
     18      11.5620      0.00000
     19      14.5843      0.00000
     20      15.8341      0.00000
     21      16.6550      0.00000
     22      17.4969      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0374      2.00000
      2      -8.2918      2.00000
      3      -8.0677      2.00000
      4      -4.4421      2.00000
      5      -3.4602      2.00000
      6      -2.0351      2.00000
      7      -1.4187      2.00000
      8       0.0519      2.00000
      9       3.0989      2.00000
     10       5.9091      2.00000
     11       6.0971      2.00000
     12       6.7235      2.00000
     13       6.8962      2.00000
     14       8.9676      2.00000
     15      10.3881      1.98193
     16      10.4390      1.89981
     17      10.9935      0.00000
     18      12.6254      0.00000
     19      15.9343      0.00000
     20      16.2581      0.00000
     21      16.6017      0.00000
     22      18.5055      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8637      2.00000
      2      -8.2085      2.00000
      3      -7.1833      2.00000
      4      -6.6889      2.00000
      5      -1.6684      2.00000
      6      -0.1849      2.00000
      7       0.3464      2.00000
      8       2.3404      2.00000
      9       3.0385      2.00000
     10       3.4443      2.00000
     11       3.9031      2.00000
     12       5.7959      2.00000
     13       6.7330      2.00000
     14       7.6239      2.00000
     15       7.9675      2.00000
     16      10.9849      0.00000
     17      11.6766      0.00000
     18      13.9631      0.00000
     19      14.3371      0.00000
     20      14.4512      0.00000
     21      17.2587      0.00000
     22      19.1006      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0303      2.00000
      2      -8.3800      2.00000
      3      -7.6437      2.00000
      4      -4.8601      2.00000
      5      -1.0585      2.00000
      6      -1.0478      2.00000
      7      -0.4114      2.00000
      8      -0.1849      2.00000
      9       2.0609      2.00000
     10       5.1955      2.00000
     11       5.9812      2.00000
     12       7.0798      2.00000
     13       7.3077      2.00000
     14       7.5736      2.00000
     15       8.3876      2.00000
     16       9.5888      2.00000
     17      10.3808      1.98638
     18      13.2748      0.00000
     19      13.9595      0.00000
     20      15.3331      0.00000
     21      17.9201      0.00000
     22      18.2076      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0926      2.00000
      2      -8.1454      2.00000
      3      -5.6996      2.00000
      4      -4.2860      2.00000
      5      -3.4697      2.00000
      6      -2.6978      2.00000
      7      -2.3416      2.00000
      8      -1.6431      2.00000
      9       4.4232      2.00000
     10       5.0447      2.00000
     11       6.3029      2.00000
     12       7.0952      2.00000
     13       8.4910      2.00000
     14       9.2181      2.00000
     15      10.1773      2.00000
     16      10.3014      1.99967
     17      10.6050      0.48159
     18      13.2808      0.00000
     19      15.5115      0.00000
     20      16.4763      0.00000
     21      16.5058      0.00000
     22      18.0373      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0925      2.00000
      2      -8.4209      2.00000
      3      -6.9026      2.00000
      4      -6.4504      2.00000
      5      -2.9356      2.00000
      6      -2.2533      2.00000
      7      -1.2025      2.00000
      8       1.1104      2.00000
      9       4.3381      2.00000
     10       4.4978      2.00000
     11       6.6314      2.00000
     12       6.7688      2.00000
     13       7.4978      2.00000
     14       8.0961      2.00000
     15       8.5230      2.00000
     16       9.4996      2.00000
     17      11.7199      0.00000
     18      13.3362      0.00000
     19      15.1625      0.00000
     20      16.1105      0.00000
     21      16.3563      0.00000
     22      19.0711      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7952      2.00000
      2      -8.5248      2.00000
      3      -8.1553      2.00000
      4      -7.2683      2.00000
      5      -1.6154      2.00000
      6       1.5123      2.00000
      7       1.7671      2.00000
      8       2.0502      2.00000
      9       3.1912      2.00000
     10       3.2638      2.00000
     11       3.9095      2.00000
     12       4.3628      2.00000
     13       5.8115      2.00000
     14       7.6079      2.00000
     15       8.6690      2.00000
     16       9.4362      2.00000
     17      12.6363      0.00000
     18      12.9784      0.00000
     19      13.6811      0.00000
     20      14.5292      0.00000
     21      17.2869      0.00000
     22      18.8163      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1286      2.00000
      2      -8.1803      2.00000
      3      -6.8475      2.00000
      4      -4.0673      2.00000
      5      -0.9011      2.00000
      6      -0.7192      2.00000
      7      -0.1578      2.00000
      8       1.6176      2.00000
      9       2.3444      2.00000
     10       3.3247      2.00000
     11       5.0296      2.00000
     12       5.2665      2.00000
     13       7.0140      2.00000
     14       7.2361      2.00000
     15       9.8552      2.00000
     16      10.1440      2.00000
     17      10.1942      2.00000
     18      11.3836      0.00000
     19      12.0640      0.00000
     20      15.1879      0.00000
     21      18.2128      0.00000
     22      18.5304      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7799      2.00000
      2      -8.1487      2.00000
      3      -5.8803      2.00000
      4      -4.8130      2.00000
      5      -2.7823      2.00000
      6      -1.3776      2.00000
      7      -0.3181      2.00000
      8       0.1912      2.00000
      9       1.9849      2.00000
     10       4.2361      2.00000
     11       5.2333      2.00000
     12       6.9311      2.00000
     13       7.8695      2.00000
     14       8.8862      2.00000
     15       8.9502      2.00000
     16      10.1185      2.00000
     17      10.2720      1.99994
     18      13.7366      0.00000
     19      14.0714      0.00000
     20      16.3086      0.00000
     21      16.5437      0.00000
     22      16.8821      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2559      2.00000
      2      -9.2100      2.00000
      3      -8.0438      2.00000
      4      -4.9258      2.00000
      5      -2.1964      2.00000
      6      -0.0859      2.00000
      7       1.1174      2.00000
      8       2.1246      2.00000
      9       2.5703      2.00000
     10       3.2662      2.00000
     11       4.5252      2.00000
     12       5.8088      2.00000
     13       6.6511      2.00000
     14       7.0843      2.00000
     15       7.7852      2.00000
     16      11.0191      0.00000
     17      11.6379      0.00000
     18      12.8737      0.00000
     19      14.5745      0.00000
     20      14.9263      0.00000
     21      15.4031      0.00000
     22      19.2827      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2094      2.00000
      2      -9.2968      2.00000
      3      -6.8269      2.00000
      4      -5.9866      2.00000
      5       0.6819      2.00000
      6       1.3384      2.00000
      7       1.6186      2.00000
      8       2.6250      2.00000
      9       2.9978      2.00000
     10       3.2509      2.00000
     11       4.5433      2.00000
     12       4.6453      2.00000
     13       4.9035      2.00000
     14       5.2257      2.00000
     15       6.3830      2.00000
     16      10.8588      0.00002
     17      11.3102      0.00000
     18      12.4374      0.00000
     19      12.7961      0.00000
     20      14.2404      0.00000
     21      15.6861      0.00000
     22      20.1037      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
  9.429  12.521  -0.002   0.003   0.003   0.006  -0.017  -0.011
 12.521  16.625  -0.002   0.004   0.004   0.008  -0.022  -0.015
 -0.002  -0.002  -3.632  -0.000  -0.002   7.097  -0.002   0.002
  0.003   0.004  -0.000  -3.638  -0.005  -0.002   7.107   0.006
  0.003   0.004  -0.002  -0.005  -3.627   0.002   0.006   7.091
  0.006   0.008   7.097  -0.002   0.002 -15.961   0.008  -0.000
 -0.017  -0.022  -0.002   7.107   0.006   0.008 -15.974  -0.005
 -0.011  -0.015   0.002   0.006   7.091  -0.000  -0.005 -15.955
 total augmentation occupancy for first ion, spin component:           1
  9.167  -4.301  -0.491   1.130   0.437  -0.082   0.172   0.063
 -4.301   2.188   0.330  -0.631  -0.308   0.045  -0.090  -0.033
 -0.491   0.330   1.723   0.236   0.198   0.151   0.012   0.027
  1.130  -0.631   0.236   1.949   0.294   0.013   0.168   0.024
  0.437  -0.308   0.198   0.294   1.404   0.027   0.025   0.104
 -0.082   0.045   0.151   0.013   0.027   0.016   0.001   0.003
  0.172  -0.090   0.012   0.168   0.025   0.001   0.018   0.003
  0.063  -0.033   0.027   0.024   0.104   0.003   0.003   0.010


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


    CHARGE:  cpu time    0.0426: real time    0.0426
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.1080: real time    0.1080
    STRESS:  cpu time    0.2553: real time    0.2553
    FORCOR:  cpu time    0.0213: real time    0.0213
    FORHAR:  cpu time    0.0051: real time    0.0051
    MIXING:  cpu time    0.0007: real time    0.0007
    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   123.33301   123.33301   123.33301
  Ewald    -647.46141  -379.76907  -337.52629   166.65807   121.74054   126.88218
  Hartree    14.22869    65.91834    52.27254    36.32404    35.43352    16.97754
  E(xc)    -125.25930  -124.54125  -124.67087     0.52136     0.02815     0.02043
  Local     135.47744  -154.00798  -157.96589  -187.65661  -144.14649  -118.49900
  n-local   -24.61531   -25.85046   -28.28612    -0.46554    -6.13016    -6.41601
  augment    -3.19115    -3.30453    -3.63083    -0.09008    -0.07962    -0.22696
  Kinetic   554.28497   536.60994   541.07089   -15.66141    47.67191    20.72130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      26.79694    38.38799    64.59644    -0.37018    54.51784    39.45949
  in kB    1007.17496  1442.82989  2427.88610   -13.91328  2049.07763  1483.10264
  external pressure =     1625.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.251E+02 -.384E+02 0.748E+02   -.290E+02 0.396E+02 -.832E+02   0.476E+01 -.381E+01 -.925E+00   0.980E-03 0.157E-02 0.628E-04
   -.251E+02 0.384E+02 -.748E+02   0.290E+02 -.396E+02 0.832E+02   -.476E+01 0.381E+01 0.925E+00   -.980E-03 -.157E-02 -.628E-04
   0.251E+02 -.384E+02 0.748E+02   -.290E+02 0.396E+02 -.832E+02   0.476E+01 -.381E+01 -.925E+00   0.980E-03 0.157E-02 0.628E-04
   -.251E+02 0.384E+02 -.748E+02   0.290E+02 -.396E+02 0.832E+02   -.476E+01 0.381E+01 0.925E+00   -.980E-03 -.157E-02 -.628E-04
   0.251E+02 -.384E+02 0.748E+02   -.290E+02 0.396E+02 -.832E+02   0.476E+01 -.381E+01 -.925E+00   0.980E-03 0.157E-02 0.628E-04
   -.251E+02 0.384E+02 -.748E+02   0.290E+02 -.396E+02 0.832E+02   -.476E+01 0.381E+01 0.925E+00   -.980E-03 -.157E-02 -.628E-04
   0.251E+02 -.384E+02 0.748E+02   -.290E+02 0.396E+02 -.832E+02   0.476E+01 -.381E+01 -.925E+00   0.980E-03 0.157E-02 0.628E-04
   -.251E+02 0.384E+02 -.748E+02   0.290E+02 -.396E+02 0.832E+02   -.476E+01 0.381E+01 0.925E+00   -.980E-03 -.157E-02 -.628E-04
 -----------------------------------------------------------------------------------------------
   -.194E-11 0.274E-11 -.169E-11   0.000E+00 -.142E-13 0.284E-13   -.888E-15 -.178E-14 -.222E-15   -.554E-14 0.100E-14 -.588E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.18988     -1.03358      1.55587         0.874028     -2.595785     -9.319908
      2.64582     -0.81988      2.65411        -0.874028      2.595785      9.319908
      2.69549     -0.46234     -0.81172         0.874028     -2.595785     -9.319908
      3.15143     -0.24864      0.28653        -0.874028      2.595785      9.319908
      1.43307     -2.58592      0.45724         0.874028     -2.595785     -9.319908
      1.88901     -2.37221      1.55548        -0.874028      2.595785      9.319908
      3.97344     -2.36363      1.16013         0.874028     -2.595785     -9.319908
      4.42938     -2.14992      2.25837        -0.874028      2.595785      9.319908
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.65331539 eV

  energy  without entropy=      -48.64035112  energy(sigma->0) =      -48.64683326
 
 d Force = 0.4059001E-01[-0.158E-01, 0.970E-01]  d Energy = 0.4834984E-01-0.776E-02
 d Force =-0.8010245E+01[-0.800E+01,-0.802E+01]  d Ewald  =-0.8024545E+01 0.143E-01


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


    POTLOK:  cpu time    0.0221: real time    0.0221


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




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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0219: real time    0.0219
     LOOP+:  cpu time    4.2078: real time    4.2170


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


    POTLOK:  cpu time    0.0207: real time    0.0207
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4306: real time    0.4306
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4958: real time    0.4958

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.8086333E-02  (-0.1645325E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7913512 magnetization 

 Broyden mixing:
  rms(total) = 0.31693E-02    rms(broyden)= 0.31670E-02
  rms(prec ) = 0.69047E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.54429136
  -Hartree energ DENC   =      -132.49558231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.85526790
  PAW double counting   =      3962.23808688    -3968.12785300
  entropy T*S    EENTRO =        -0.01277679
  eigenvalues    EBANDS =        37.89043292
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.66140195 eV

  energy without entropy =      -48.64862515  energy(sigma->0) =      -48.65501355


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0214: real time    0.0214
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5107: real time    0.5107
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5769: real time    0.5769

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1294053E-05  (-0.1760744E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7913510 magnetization 

 Broyden mixing:
  rms(total) = 0.19362E-02    rms(broyden)= 0.19360E-02
  rms(prec ) = 0.39242E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8597
  1.8597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.54429136
  -Hartree energ DENC   =      -132.53276606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.85791040
  PAW double counting   =      3963.53055158    -3969.42140411
  entropy T*S    EENTRO =        -0.01276813
  eigenvalues    EBANDS =        37.92605320
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.66140066 eV

  energy without entropy =      -48.64863252  energy(sigma->0) =      -48.65501659


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5568: real time    0.5568
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6391: real time    0.6391

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.6756970E-05  (-0.2052380E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7912776 magnetization 

 Broyden mixing:
  rms(total) = 0.38406E-03    rms(broyden)= 0.38402E-03
  rms(prec ) = 0.59126E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5747
  1.1459  2.0034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.54429136
  -Hartree energ DENC   =      -132.56914468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.86053757
  PAW double counting   =      3965.73948822    -3971.63150308
  entropy T*S    EENTRO =        -0.01275729
  eigenvalues    EBANDS =        37.96096291
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.66139390 eV

  energy without entropy =      -48.64863661  energy(sigma->0) =      -48.65501525


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0286: real time    0.0286
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.4750: real time    0.4750
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5071: real time    0.5071

 eigenvalue-minimisations  :   978
 total energy-change (2. order) :-0.1193623E-06  (-0.2120041E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7912776 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.54429136
  -Hartree energ DENC   =      -132.56440243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.86022497
  PAW double counting   =      3965.98126175    -3971.87315519
  entropy T*S    EENTRO =        -0.01275787
  eigenvalues    EBANDS =        37.95641230
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.66139402 eV

  energy without entropy =      -48.64863615  energy(sigma->0) =      -48.65501508


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9623       2 -44.9623       3 -44.9623       4 -44.9623       5 -44.9623
       6 -44.9623       7 -44.9623       8 -44.9623
 
 
 
 E-fermi :  10.5576     XC(G=0): -13.6103     alpha+bet :-18.8091

 Fermi energy:        10.5576347938

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0155      2.00000
      2      -6.8734      2.00000
      3      -4.7956      2.00000
      4      -4.3299      2.00000
      5      -2.5489      2.00000
      6      -2.4621      2.00000
      7      -1.4491      2.00000
      8       2.3727      2.00000
      9       2.6625      2.00000
     10       5.8577      2.00000
     11       5.8848      2.00000
     12       6.5089      2.00000
     13       7.9429      2.00000
     14       8.2062      2.00000
     15       9.2193      2.00000
     16       9.3541      2.00000
     17       9.8781      2.00000
     18      10.2981      1.99976
     19      10.4965      1.61282
     20      10.6140      0.42504
     21      16.6316      0.00000
     22      17.1365      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8329      2.00000
      2      -7.9104      2.00000
      3      -7.4359      2.00000
      4      -4.5948      2.00000
      5      -1.9013      2.00000
      6      -1.0138      2.00000
      7       0.1590      2.00000
      8       2.4744      2.00000
      9       3.6939      2.00000
     10       4.1893      2.00000
     11       5.4820      2.00000
     12       5.9929      2.00000
     13       6.2981      2.00000
     14       6.8529      2.00000
     15       8.4045      2.00000
     16       9.9923      2.00000
     17      10.8797      0.00001
     18      11.8235      0.00000
     19      12.3593      0.00000
     20      12.4061      0.00000
     21      16.7490      0.00000
     22      17.2076      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5230      2.00000
      2      -8.5149      2.00000
      3      -7.3606      2.00000
      4      -5.2018      2.00000
      5      -1.3374      2.00000
      6       0.5813      2.00000
      7       1.9171      2.00000
      8       2.1245      2.00000
      9       2.8732      2.00000
     10       3.1237      2.00000
     11       3.9291      2.00000
     12       4.7867      2.00000
     13       6.1521      2.00000
     14       7.2858      2.00000
     15       7.5442      2.00000
     16      10.2083      2.00000
     17      10.7564      0.00494
     18      13.1161      0.00000
     19      13.8673      0.00000
     20      14.4872      0.00000
     21      15.9906      0.00000
     22      16.5730      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9179      2.00000
      2      -6.4523      2.00000
      3      -5.9551      2.00000
      4      -5.5016      2.00000
      5      -0.8623      2.00000
      6      -0.8217      2.00000
      7      -0.3970      2.00000
      8       1.1475      2.00000
      9       2.3535      2.00000
     10       3.4296      2.00000
     11       5.7863      2.00000
     12       6.9477      2.00000
     13       7.0555      2.00000
     14       7.3148      2.00000
     15       7.8406      2.00000
     16       9.9672      2.00000
     17      11.1776      0.00000
     18      11.6646      0.00000
     19      11.7413      0.00000
     20      11.9928      0.00000
     21      16.1787      0.00000
     22      17.0717      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8224      2.00000
      2      -9.0729      2.00000
      3      -4.5322      2.00000
      4      -3.9969      2.00000
      5      -3.3000      2.00000
      6      -2.1787      2.00000
      7      -0.9393      2.00000
      8       2.8450      2.00000
      9       3.0401      2.00000
     10       4.8352      2.00000
     11       5.3013      2.00000
     12       6.0072      2.00000
     13       6.5494      2.00000
     14       6.8793      2.00000
     15       8.5542      2.00000
     16       9.1193      2.00000
     17      12.0052      0.00000
     18      12.0398      0.00000
     19      13.2004      0.00000
     20      13.9898      0.00000
     21      16.6286      0.00000
     22      17.3750      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4523      2.00000
      2      -8.9978      2.00000
      3      -7.6965      2.00000
      4      -4.5780      2.00000
      5      -2.1752      2.00000
      6      -1.0776      2.00000
      7      -0.0427      2.00000
      8       0.6414      2.00000
      9       3.1125      2.00000
     10       3.6281      2.00000
     11       4.7236      2.00000
     12       6.1639      2.00000
     13       7.4805      2.00000
     14       8.1006      2.00000
     15       8.1964      2.00000
     16      10.9356      0.00000
     17      12.1609      0.00000
     18      13.2701      0.00000
     19      14.2779      0.00000
     20      14.6059      0.00000
     21      16.3561      0.00000
     22      17.0747      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9606      2.00000
      2      -7.9539      2.00000
      3      -7.3117      2.00000
      4      -6.3521      2.00000
      5      -2.1104      2.00000
      6      -0.2332      2.00000
      7       1.2382      2.00000
      8       1.7335      2.00000
      9       2.8695      2.00000
     10       3.0024      2.00000
     11       3.8328      2.00000
     12       4.2826      2.00000
     13       5.4000      2.00000
     14       8.4878      2.00000
     15      10.6234      0.35218
     16      11.0533      0.00000
     17      11.5397      0.00000
     18      13.6890      0.00000
     19      15.3400      0.00000
     20      15.4803      0.00000
     21      16.6196      0.00000
     22      18.0181      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0204      2.00000
      2      -8.1086      2.00000
      3      -6.1366      2.00000
      4      -5.3185      2.00000
      5      -1.2256      2.00000
      6      -0.5535      2.00000
      7       0.8003      2.00000
      8       0.8067      2.00000
      9       2.3020      2.00000
     10       3.3224      2.00000
     11       3.4963      2.00000
     12       6.5043      2.00000
     13       7.0504      2.00000
     14       7.3853      2.00000
     15       7.8580      2.00000
     16      10.6339      0.28096
     17      11.3180      0.00000
     18      13.5379      0.00000
     19      14.2097      0.00000
     20      14.4823      0.00000
     21      16.2370      0.00000
     22      17.5615      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0545      2.00000
      2      -8.7160      2.00000
      3      -4.8412      2.00000
      4      -3.4433      2.00000
      5      -3.2960      2.00000
      6      -2.3822      2.00000
      7       0.4069      2.00000
      8       0.8962      2.00000
      9       3.1456      2.00000
     10       3.6955      2.00000
     11       4.1825      2.00000
     12       5.4635      2.00000
     13       7.9833      2.00000
     14       8.7711      2.00000
     15       8.8506      2.00000
     16       9.1489      2.00000
     17      11.3887      0.00000
     18      11.4837      0.00000
     19      13.9356      0.00000
     20      14.8887      0.00000
     21      16.9962      0.00000
     22      18.1893      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5289      2.00000
      2      -7.6045      2.00000
      3      -6.6442      2.00000
      4      -5.7283      2.00000
      5      -1.9687      2.00000
      6      -1.0569      2.00000
      7      -0.3904      2.00000
      8       0.5303      2.00000
      9       1.7153      2.00000
     10       3.7032      2.00000
     11       4.6101      2.00000
     12       6.5626      2.00000
     13       6.7382      2.00000
     14       7.6527      2.00000
     15      10.5276      1.32901
     16      11.1573      0.00000
     17      12.6233      0.00000
     18      12.9074      0.00000
     19      15.3899      0.00000
     20      15.4436      0.00000
     21      15.4737      0.00000
     22      19.0376      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8277      2.00000
      2      -8.4529      2.00000
      3      -8.4120      2.00000
      4      -6.7232      2.00000
      5      -0.5390      2.00000
      6       0.0151      2.00000
      7       0.3433      2.00000
      8       2.5335      2.00000
      9       2.7486      2.00000
     10       3.5037      2.00000
     11       3.5493      2.00000
     12       4.5627      2.00000
     13       5.9766      2.00000
     14       7.2862      2.00000
     15       8.2626      2.00000
     16      10.9093      0.00000
     17      13.0722      0.00000
     18      14.2004      0.00000
     19      14.3249      0.00000
     20      14.8115      0.00000
     21      15.9026      0.00000
     22      18.6704      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3388      2.00000
      2      -9.1078      2.00000
      3      -6.1578      2.00000
      4      -6.0159      2.00000
      5      -0.6358      2.00000
      6      -0.3374      2.00000
      7       1.3350      2.00000
      8       2.0697      2.00000
      9       2.9529      2.00000
     10       3.8295      2.00000
     11       4.4869      2.00000
     12       5.3318      2.00000
     13       5.5060      2.00000
     14       6.2066      2.00000
     15       8.6580      2.00000
     16       9.5854      2.00000
     17      11.0194      0.00000
     18      12.0955      0.00000
     19      12.4825      0.00000
     20      14.5381      0.00000
     21      17.6317      0.00000
     22      19.2827      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0941      2.00000
      2      -6.6060      2.00000
      3      -5.1407      2.00000
      4      -3.6231      2.00000
      5      -2.8701      2.00000
      6      -2.4831      2.00000
      7      -0.9813      2.00000
      8       1.7199      2.00000
      9       2.5252      2.00000
     10       3.7930      2.00000
     11       5.8142      2.00000
     12       7.2398      2.00000
     13       7.9790      2.00000
     14       8.2687      2.00000
     15       8.9352      2.00000
     16       8.9784      2.00000
     17       9.8669      2.00000
     18      10.5015      1.57278
     19      11.9237      0.00000
     20      13.0594      0.00000
     21      17.0452      0.00000
     22      17.3565      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2126      2.00000
      2      -7.1685      2.00000
      3      -6.8231      2.00000
      4      -5.3420      2.00000
      5      -1.9361      2.00000
      6      -0.0556      2.00000
      7       0.8244      2.00000
      8       1.1841      2.00000
      9       1.3031      2.00000
     10       2.6216      2.00000
     11       5.8148      2.00000
     12       6.8973      2.00000
     13       7.1059      2.00000
     14       8.3257      2.00000
     15       8.8681      2.00000
     16       9.0228      2.00000
     17      11.1164      0.00000
     18      11.5289      0.00000
     19      13.4146      0.00000
     20      14.4311      0.00000
     21      15.4504      0.00000
     22      18.6519      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9931      2.00000
      2      -9.1164      2.00000
      3      -7.0594      2.00000
      4      -6.3507      2.00000
      5      -0.2603      2.00000
      6       1.4080      2.00000
      7       1.9994      2.00000
      8       2.3837      2.00000
      9       3.1162      2.00000
     10       3.7098      2.00000
     11       3.8304      2.00000
     12       4.6948      2.00000
     13       5.3666      2.00000
     14       6.4227      2.00000
     15       7.2847      2.00000
     16       8.9531      2.00000
     17      11.6022      0.00000
     18      13.1341      0.00000
     19      13.2334      0.00000
     20      13.5383      0.00000
     21      15.3638      0.00000
     22      18.5179      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6818      2.00000
      2      -6.6900      2.00000
      3      -6.5428      2.00000
      4      -6.0409      2.00000
      5      -0.4704      2.00000
      6      -0.3639      2.00000
      7      -0.1332      2.00000
      8       2.7302      2.00000
      9       3.1200      2.00000
     10       4.6009      2.00000
     11       5.5648      2.00000
     12       6.3459      2.00000
     13       6.7712      2.00000
     14       6.8407      2.00000
     15       7.6399      2.00000
     16       8.6321      2.00000
     17       9.4942      2.00000
     18       9.7402      2.00000
     19      10.7799      0.00167
     20      12.8593      0.00000
     21      16.7096      0.00000
     22      18.2262      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1966      2.00000
      2      -7.7193      2.00000
      3      -6.9398      2.00000
      4      -4.6201      2.00000
      5      -1.5804      2.00000
      6      -1.0498      2.00000
      7       0.4494      2.00000
      8       2.3559      2.00000
      9       3.1883      2.00000
     10       3.3010      2.00000
     11       4.8660      2.00000
     12       5.9330      2.00000
     13       6.4199      2.00000
     14       7.0656      2.00000
     15       7.2882      2.00000
     16      11.2264      0.00000
     17      11.4038      0.00000
     18      12.7262      0.00000
     19      12.8097      0.00000
     20      13.0042      0.00000
     21      15.4635      0.00000
     22      18.0135      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5444      2.00000
      2      -8.5289      2.00000
      3      -5.6443      2.00000
      4      -5.1847      2.00000
      5      -2.5754      2.00000
      6      -1.8278      2.00000
      7      -1.4813      2.00000
      8       2.4718      2.00000
      9       3.8526      2.00000
     10       4.0327      2.00000
     11       4.4288      2.00000
     12       5.9037      2.00000
     13       8.0940      2.00000
     14       8.4922      2.00000
     15       8.6233      2.00000
     16       9.2117      2.00000
     17      11.7898      0.00000
     18      13.6008      0.00000
     19      14.0976      0.00000
     20      14.4559      0.00000
     21      15.4104      0.00000
     22      16.9432      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.3675      2.00000
      2      -8.8038      2.00000
      3      -8.6983      2.00000
      4      -3.5955      2.00000
      5      -1.3165      2.00000
      6      -1.2275      2.00000
      7      -0.0322      2.00000
      8       0.4361      2.00000
      9       2.5943      2.00000
     10       3.9513      2.00000
     11       5.6537      2.00000
     12       6.5799      2.00000
     13       6.7244      2.00000
     14       6.8332      2.00000
     15       7.9630      2.00000
     16      10.5258      1.34791
     17      11.2487      0.00000
     18      14.4651      0.00000
     19      14.5087      0.00000
     20      15.4290      0.00000
     21      16.2383      0.00000
     22      17.7629      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5868      2.00000
      2      -9.1382      2.00000
      3      -6.5386      2.00000
      4      -5.1105      2.00000
      5       0.1963      2.00000
      6       0.3106      2.00000
      7       0.4028      2.00000
      8       2.0811      2.00000
      9       2.9572      2.00000
     10       3.1937      2.00000
     11       3.8971      2.00000
     12       4.6943      2.00000
     13       5.5883      2.00000
     14       6.5750      2.00000
     15       9.4665      2.00000
     16      10.0278      2.00000
     17      10.2865      1.99987
     18      12.4543      0.00000
     19      13.3815      0.00000
     20      14.1832      0.00000
     21      18.0837      0.00000
     22      18.5386      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1967      2.00000
      2      -8.2786      2.00000
      3      -6.4121      2.00000
      4      -6.2429      2.00000
      5      -2.1950      2.00000
      6      -1.6397      2.00000
      7       0.3074      2.00000
      8       2.1507      2.00000
      9       2.1581      2.00000
     10       4.2253      2.00000
     11       5.8375      2.00000
     12       6.3739      2.00000
     13       7.0016      2.00000
     14       8.1755      2.00000
     15       8.2319      2.00000
     16      10.5812      0.73847
     17      11.6164      0.00000
     18      12.1198      0.00000
     19      13.2260      0.00000
     20      15.7435      0.00000
     21      16.1862      0.00000
     22      16.9965      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4078      2.00000
      2      -9.0383      2.00000
      3      -5.6215      2.00000
      4      -4.2014      2.00000
      5      -3.8258      2.00000
      6      -3.6602      2.00000
      7      -1.4473      2.00000
      8      -0.9243      2.00000
      9       4.1108      2.00000
     10       5.8872      2.00000
     11       6.8333      2.00000
     12       7.9317      2.00000
     13       8.2380      2.00000
     14       8.8396      2.00000
     15       9.3565      2.00000
     16       9.6698      2.00000
     17      11.3802      0.00000
     18      11.5556      0.00000
     19      14.5853      0.00000
     20      15.8480      0.00000
     21      16.6531      0.00000
     22      17.5021      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0368      2.00000
      2      -8.2923      2.00000
      3      -8.0691      2.00000
      4      -4.4451      2.00000
      5      -3.4657      2.00000
      6      -2.0319      2.00000
      7      -1.4188      2.00000
      8       0.0526      2.00000
      9       3.0907      2.00000
     10       5.8974      2.00000
     11       6.1012      2.00000
     12       6.7209      2.00000
     13       6.8885      2.00000
     14       8.9590      2.00000
     15      10.3822      1.98692
     16      10.4408      1.90145
     17      10.9880      0.00000
     18      12.6330      0.00000
     19      15.9373      0.00000
     20      16.2610      0.00000
     21      16.6217      0.00000
     22      18.5108      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8641      2.00000
      2      -8.2087      2.00000
      3      -7.1847      2.00000
      4      -6.6898      2.00000
      5      -1.6738      2.00000
      6      -0.1810      2.00000
      7       0.3397      2.00000
      8       2.3399      2.00000
      9       3.0363      2.00000
     10       3.4447      2.00000
     11       3.9011      2.00000
     12       5.7916      2.00000
     13       6.7327      2.00000
     14       7.6165      2.00000
     15       7.9531      2.00000
     16      10.9854      0.00000
     17      11.6671      0.00000
     18      13.9693      0.00000
     19      14.3475      0.00000
     20      14.4685      0.00000
     21      17.2570      0.00000
     22      19.1011      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0304      2.00000
      2      -8.3810      2.00000
      3      -7.6446      2.00000
      4      -4.8614      2.00000
      5      -1.0576      2.00000
      6      -1.0529      2.00000
      7      -0.4085      2.00000
      8      -0.1878      2.00000
      9       2.0551      2.00000
     10       5.1834      2.00000
     11       5.9710      2.00000
     12       7.0773      2.00000
     13       7.3084      2.00000
     14       7.5721      2.00000
     15       8.3985      2.00000
     16       9.5807      2.00000
     17      10.3723      1.99122
     18      13.2862      0.00000
     19      13.9655      0.00000
     20      15.3528      0.00000
     21      17.9104      0.00000
     22      18.2153      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0923      2.00000
      2      -8.1470      2.00000
      3      -5.7024      2.00000
      4      -4.2837      2.00000
      5      -3.4752      2.00000
      6      -2.7031      2.00000
      7      -2.3383      2.00000
      8      -1.6396      2.00000
      9       4.4101      2.00000
     10       5.0330      2.00000
     11       6.2901      2.00000
     12       7.1079      2.00000
     13       8.4879      2.00000
     14       9.2194      2.00000
     15      10.1695      2.00000
     16      10.2911      1.99984
     17      10.6104      0.45523
     18      13.2896      0.00000
     19      15.5158      0.00000
     20      16.4803      0.00000
     21      16.5301      0.00000
     22      18.0322      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0920      2.00000
      2      -8.4220      2.00000
      3      -6.9034      2.00000
      4      -6.4520      2.00000
      5      -2.9415      2.00000
      6      -2.2535      2.00000
      7      -1.1997      2.00000
      8       1.1104      2.00000
      9       4.3282      2.00000
     10       4.4881      2.00000
     11       6.6301      2.00000
     12       6.7680      2.00000
     13       7.4841      2.00000
     14       8.1005      2.00000
     15       8.5260      2.00000
     16       9.4926      2.00000
     17      11.7125      0.00000
     18      13.3455      0.00000
     19      15.1664      0.00000
     20      16.1291      0.00000
     21      16.3652      0.00000
     22      19.0643      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7958      2.00000
      2      -8.5256      2.00000
      3      -8.1559      2.00000
      4      -7.2680      2.00000
      5      -1.6222      2.00000
      6       1.5069      2.00000
      7       1.7653      2.00000
      8       2.0540      2.00000
      9       3.1915      2.00000
     10       3.2623      2.00000
     11       3.9091      2.00000
     12       4.3607      2.00000
     13       5.8045      2.00000
     14       7.5906      2.00000
     15       8.6644      2.00000
     16       9.4323      2.00000
     17      12.6458      0.00000
     18      12.9883      0.00000
     19      13.6859      0.00000
     20      14.5409      0.00000
     21      17.2898      0.00000
     22      18.8072      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1287      2.00000
      2      -8.1811      2.00000
      3      -6.8489      2.00000
      4      -4.0689      2.00000
      5      -0.9026      2.00000
      6      -0.7156      2.00000
      7      -0.1568      2.00000
      8       1.6121      2.00000
      9       2.3343      2.00000
     10       3.3166      2.00000
     11       5.0161      2.00000
     12       5.2699      2.00000
     13       7.0139      2.00000
     14       7.2330      2.00000
     15       9.8473      2.00000
     16      10.1462      2.00000
     17      10.1965      2.00000
     18      11.3910      0.00000
     19      12.0699      0.00000
     20      15.2024      0.00000
     21      18.2167      0.00000
     22      18.5404      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7799      2.00000
      2      -8.1495      2.00000
      3      -5.8824      2.00000
      4      -4.8153      2.00000
      5      -2.7807      2.00000
      6      -1.3772      2.00000
      7      -0.3156      2.00000
      8       0.1854      2.00000
      9       1.9771      2.00000
     10       4.2238      2.00000
     11       5.2185      2.00000
     12       6.9291      2.00000
     13       7.8818      2.00000
     14       8.8844      2.00000
     15       8.9475      2.00000
     16      10.1132      2.00000
     17      10.2790      1.99992
     18      13.7454      0.00000
     19      14.0782      0.00000
     20      16.3215      0.00000
     21      16.5517      0.00000
     22      16.8764      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2558      2.00000
      2      -9.2105      2.00000
      3      -8.0447      2.00000
      4      -4.9277      2.00000
      5      -2.1962      2.00000
      6      -0.0928      2.00000
      7       1.1175      2.00000
      8       2.1242      2.00000
      9       2.5661      2.00000
     10       3.2571      2.00000
     11       4.5266      2.00000
     12       5.7954      2.00000
     13       6.6549      2.00000
     14       7.0810      2.00000
     15       7.7818      2.00000
     16      11.0089      0.00000
     17      11.6534      0.00000
     18      12.8786      0.00000
     19      14.5791      0.00000
     20      14.9347      0.00000
     21      15.4135      0.00000
     22      19.2827      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2098      2.00000
      2      -9.2974      2.00000
      3      -6.8272      2.00000
      4      -5.9879      2.00000
      5       0.6732      2.00000
      6       1.3367      2.00000
      7       1.6171      2.00000
      8       2.6255      2.00000
      9       3.0008      2.00000
     10       3.2496      2.00000
     11       4.5391      2.00000
     12       4.6350      2.00000
     13       4.8953      2.00000
     14       5.2231      2.00000
     15       6.3828      2.00000
     16      10.8659      0.00001
     17      11.2980      0.00000
     18      12.4437      0.00000
     19      12.8013      0.00000
     20      14.2491      0.00000
     21      15.7037      0.00000
     22      20.1121      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
  9.429  12.521  -0.002   0.003   0.003   0.006  -0.017  -0.011
 12.521  16.625  -0.002   0.004   0.004   0.008  -0.022  -0.015
 -0.002  -0.002  -3.631  -0.000  -0.002   7.097  -0.002   0.002
  0.003   0.004  -0.000  -3.638  -0.005  -0.002   7.107   0.006
  0.003   0.004  -0.002  -0.005  -3.627   0.002   0.006   7.091
  0.006   0.008   7.097  -0.002   0.002 -15.960   0.008  -0.000
 -0.017  -0.022  -0.002   7.107   0.006   0.008 -15.974  -0.005
 -0.011  -0.015   0.002   0.006   7.091  -0.000  -0.005 -15.954
 total augmentation occupancy for first ion, spin component:           1
  9.174  -4.304  -0.489   1.132   0.436  -0.081   0.172   0.063
 -4.304   2.189   0.329  -0.632  -0.307   0.045  -0.090  -0.033
 -0.489   0.329   1.722   0.236   0.198   0.151   0.012   0.027
  1.132  -0.632   0.236   1.952   0.293   0.013   0.168   0.024
  0.436  -0.307   0.198   0.293   1.405   0.027   0.024   0.104
 -0.081   0.045   0.151   0.013   0.027   0.016   0.001   0.003
  0.172  -0.090   0.012   0.168   0.024   0.001   0.018   0.003
  0.063  -0.033   0.027   0.024   0.104   0.003   0.003   0.010


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


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1410: real time    0.1410
    STRESS:  cpu time    0.3234: real time    0.3235
    FORCOR:  cpu time    0.0285: real time    0.0285
    FORHAR:  cpu time    0.0068: real time    0.0068
    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   123.33301   123.33301   123.33301
  Ewald    -648.16140  -380.21806  -336.16708   167.14276   121.68536   126.51243
  Hartree    14.12462    65.93638    52.50285    36.43200    35.40366    16.90869
  E(xc)    -125.27598  -124.55339  -124.68029     0.52340     0.02785     0.01921
  Local     136.15308  -153.67022  -159.22478  -188.16402  -144.02448  -118.05194
  n-local   -24.71802   -25.89284   -28.34823    -0.45129    -6.14086    -6.42247
  augment    -3.19432    -3.30833    -3.63979    -0.09091    -0.08044    -0.22828
  Kinetic   554.72717   536.57816   540.95602   -15.84182    47.69557    20.79057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      26.98816    38.20471    64.73170    -0.44988    54.56666    39.52823
  in kB    1014.36197  1435.94105  2432.97006   -16.90899  2050.91225  1485.68630
  external pressure =     1627.76 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.250E+02 -.382E+02 0.749E+02   -.289E+02 0.394E+02 -.834E+02   0.476E+01 -.381E+01 -.956E+00   -.101E-03 -.238E-03 0.236E-03
   -.250E+02 0.382E+02 -.749E+02   0.289E+02 -.394E+02 0.834E+02   -.476E+01 0.381E+01 0.956E+00   0.101E-03 0.238E-03 -.236E-03
   0.250E+02 -.382E+02 0.749E+02   -.289E+02 0.394E+02 -.834E+02   0.476E+01 -.381E+01 -.956E+00   -.101E-03 -.238E-03 0.236E-03
   -.250E+02 0.382E+02 -.749E+02   0.289E+02 -.394E+02 0.834E+02   -.476E+01 0.381E+01 0.956E+00   0.101E-03 0.238E-03 -.236E-03
   0.250E+02 -.382E+02 0.749E+02   -.289E+02 0.394E+02 -.834E+02   0.476E+01 -.381E+01 -.956E+00   -.101E-03 -.238E-03 0.236E-03
   -.250E+02 0.382E+02 -.749E+02   0.289E+02 -.394E+02 0.834E+02   -.476E+01 0.381E+01 0.956E+00   0.101E-03 0.238E-03 -.236E-03
   0.250E+02 -.382E+02 0.749E+02   -.289E+02 0.394E+02 -.834E+02   0.476E+01 -.381E+01 -.956E+00   -.101E-03 -.238E-03 0.236E-03
   -.250E+02 0.382E+02 -.749E+02   0.289E+02 -.394E+02 0.834E+02   -.476E+01 0.381E+01 0.956E+00   0.101E-03 0.238E-03 -.236E-03
 -----------------------------------------------------------------------------------------------
   -.307E-12 0.765E-12 -.165E-13   0.711E-14 0.711E-14 0.142E-13   0.178E-14 -.400E-14 0.111E-15   -.588E-13 0.732E-13 -.756E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.19087     -1.03357      1.55585         0.865451     -2.623083     -9.388226
      2.64484     -0.81989      2.65413        -0.865451      2.623083      9.388226
      2.69648     -0.46233     -0.81174         0.865451     -2.623083     -9.388226
      3.15045     -0.24865      0.28655        -0.865451      2.623083      9.388226
      1.43405     -2.58590      0.45722         0.865451     -2.623083     -9.388226
      1.88802     -2.37223      1.55550        -0.865451      2.623083      9.388226
      3.97443     -2.36361      1.16011         0.865451     -2.623083     -9.388226
      4.42840     -2.14993      2.25839        -0.865451      2.623083      9.388226
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.66139402 eV

  energy  without entropy=      -48.64863615  energy(sigma->0) =      -48.65501508
 
 d Force = 0.8076291E-02[ 0.805E-02, 0.811E-02]  d Energy = 0.8078625E-02-0.233E-05
 d Force =-0.2102252E+00[-0.210E+00,-0.210E+00]  d Ewald  =-0.2102258E+00 0.590E-06


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


    POTLOK:  cpu time    0.0294: real time    0.0294


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.008079  1 .order   -0.008076   -0.008106   -0.008047
  (g-gl).g = 0.338E+02      g.g   = 0.364E+02  gl.gl    = 0.632E+00
 g(Force)  = 0.364E+02   g(Stress)= 0.000E+00 ortho     =-0.420E-01
 gamma     =  53.46421
 trial     =   0.00024
 opt step  =   0.00095  (harmonic =   0.03240) maximal distance =0.00393433
 next E    =   -49.206908   (d E  =  -0.55359)


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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0271: real time    0.0271
     LOOP+:  cpu time    2.8486: real time    2.8486


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


    POTLOK:  cpu time    0.0277: real time    0.0277
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5567: real time    0.5567
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6325: real time    0.6325

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.2388387E-01  (-0.1474405E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7943958 magnetization 

 Broyden mixing:
  rms(total) = 0.94107E-02    rms(broyden)= 0.94039E-02
  rms(prec ) = 0.20331E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1363.91689967
  -Hartree energ DENC   =      -132.79045484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.87574700
  PAW double counting   =      3966.44194042    -3972.33383212
  entropy T*S    EENTRO =        -0.01202106
  eigenvalues    EBANDS =        37.51492867
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.68527777 eV

  energy without entropy =      -48.67325671  energy(sigma->0) =      -48.67926724


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0221: real time    0.0221
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5096: real time    0.5097
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5765: real time    0.5765

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) : 0.1054199E-04  (-0.1531993E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7944095 magnetization 

 Broyden mixing:
  rms(total) = 0.57425E-02    rms(broyden)= 0.57421E-02
  rms(prec ) = 0.11594E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8830
  1.8830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1363.91689967
  -Hartree energ DENC   =      -132.89895815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.88347126
  PAW double counting   =      3970.45626879    -3976.35136707
  entropy T*S    EENTRO =        -0.01199819
  eigenvalues    EBANDS =        37.61890200
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.68526723 eV

  energy without entropy =      -48.67326903  energy(sigma->0) =      -48.67926813


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4517: real time    0.4517
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0413: real time    0.0505
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5172: real time    0.5264

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.5801425E-04  (-0.1812036E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7941909 magnetization 

 Broyden mixing:
  rms(total) = 0.11360E-02    rms(broyden)= 0.11359E-02
  rms(prec ) = 0.17585E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5781
  1.1303  2.0258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1363.91689967
  -Hartree energ DENC   =      -133.00796903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.89136132
  PAW double counting   =      3977.22000542    -3983.11864719
  entropy T*S    EENTRO =        -0.01196938
  eigenvalues    EBANDS =        37.72359550
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.68520921 eV

  energy without entropy =      -48.67323983  energy(sigma->0) =      -48.67922452


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0214: real time    0.0214
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4615: real time    0.4615
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0424: real time    0.0424
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5286: real time    0.5286

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1034656E-05  (-0.1891344E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7941901 magnetization 

 Broyden mixing:
  rms(total) = 0.69569E-03    rms(broyden)= 0.69569E-03
  rms(prec ) = 0.90246E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8222
  1.1537  2.6019  1.7109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1363.91689967
  -Hartree energ DENC   =      -132.99350897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.89040120
  PAW double counting   =      3977.90144003    -3983.79970004
  entropy T*S    EENTRO =        -0.01197113
  eigenvalues    EBANDS =        37.70971452
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.68521025 eV

  energy without entropy =      -48.67323912  energy(sigma->0) =      -48.67922468


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0277: real time    0.0277
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3421: real time    0.3421
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.3724: real time    0.3725

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.2253134E-06  (-0.3793527E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7941901 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1363.91689967
  -Hartree energ DENC   =      -132.99350228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.89047763
  PAW double counting   =      3979.27638300    -3985.17464702
  entropy T*S    EENTRO =        -0.01197006
  eigenvalues    EBANDS =        37.70963411
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.68521047 eV

  energy without entropy =      -48.67324041  energy(sigma->0) =      -48.67922544


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9607       2 -44.9607       3 -44.9607       4 -44.9607       5 -44.9607
       6 -44.9607       7 -44.9607       8 -44.9607
 
 
 
 E-fermi :  10.5647     XC(G=0): -13.6072     alpha+bet :-18.8091

 Fermi energy:        10.5646750464

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0160      2.00000
      2      -6.8748      2.00000
      3      -4.8082      2.00000
      4      -4.3342      2.00000
      5      -2.5510      2.00000
      6      -2.4509      2.00000
      7      -1.4671      2.00000
      8       2.3770      2.00000
      9       2.6292      2.00000
     10       5.8611      2.00000
     11       5.8650      2.00000
     12       6.4759      2.00000
     13       7.9084      2.00000
     14       8.1987      2.00000
     15       9.2335      2.00000
     16       9.3645      2.00000
     17       9.8922      2.00000
     18      10.3173      1.99953
     19      10.4991      1.64613
     20      10.6349      0.32063
     21      16.6520      0.00000
     22      17.1159      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8337      2.00000
      2      -7.9118      2.00000
      3      -7.4360      2.00000
      4      -4.6042      2.00000
      5      -1.9212      2.00000
      6      -1.0078      2.00000
      7       0.1555      2.00000
      8       2.4419      2.00000
      9       3.6914      2.00000
     10       4.1965      2.00000
     11       5.4968      2.00000
     12       5.9597      2.00000
     13       6.2922      2.00000
     14       6.8167      2.00000
     15       8.4071      2.00000
     16       9.9543      2.00000
     17      10.9365      0.00000
     18      11.8394      0.00000
     19      12.3744      0.00000
     20      12.4168      0.00000
     21      16.7605      0.00000
     22      17.1902      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5237      2.00000
      2      -8.5168      2.00000
      3      -7.3616      2.00000
      4      -5.2078      2.00000
      5      -1.3555      2.00000
      6       0.5629      2.00000
      7       1.9224      2.00000
      8       2.1347      2.00000
      9       2.8685      2.00000
     10       3.1161      2.00000
     11       3.9208      2.00000
     12       4.7711      2.00000
     13       6.1289      2.00000
     14       7.2581      2.00000
     15       7.5504      2.00000
     16      10.2208      2.00000
     17      10.7176      0.03052
     18      13.1536      0.00000
     19      13.8911      0.00000
     20      14.5064      0.00000
     21      15.9969      0.00000
     22      16.6203      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9183      2.00000
      2      -6.4563      2.00000
      3      -5.9593      2.00000
      4      -5.5058      2.00000
      5      -0.8609      2.00000
      6      -0.8314      2.00000
      7      -0.3978      2.00000
      8       1.1233      2.00000
      9       2.3479      2.00000
     10       3.4346      2.00000
     11       5.7525      2.00000
     12       6.9398      2.00000
     13       7.0151      2.00000
     14       7.3196      2.00000
     15       7.8576      2.00000
     16       9.9343      2.00000
     17      11.1943      0.00000
     18      11.6826      0.00000
     19      11.7548      0.00000
     20      12.0009      0.00000
     21      16.1955      0.00000
     22      17.1522      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8235      2.00000
      2      -9.0736      2.00000
      3      -4.5399      2.00000
      4      -4.0119      2.00000
      5      -3.2966      2.00000
      6      -2.1673      2.00000
      7      -0.9570      2.00000
      8       2.8158      2.00000
      9       3.0397      2.00000
     10       4.8047      2.00000
     11       5.3024      2.00000
     12       5.9753      2.00000
     13       6.5601      2.00000
     14       6.8934      2.00000
     15       8.5482      2.00000
     16       9.1234      2.00000
     17      12.0240      0.00000
     18      12.0370      0.00000
     19      13.2264      0.00000
     20      13.9832      0.00000
     21      16.6366      0.00000
     22      17.3703      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4546      2.00000
      2      -8.9974      2.00000
      3      -7.6975      2.00000
      4      -4.5886      2.00000
      5      -2.1935      2.00000
      6      -1.0822      2.00000
      7      -0.0364      2.00000
      8       0.6471      2.00000
      9       3.1229      2.00000
     10       3.6051      2.00000
     11       4.6856      2.00000
     12       6.1601      2.00000
     13       7.4721      2.00000
     14       8.0556      2.00000
     15       8.1948      2.00000
     16      10.9368      0.00000
     17      12.1727      0.00000
     18      13.3104      0.00000
     19      14.2946      0.00000
     20      14.6336      0.00000
     21      16.3456      0.00000
     22      17.0710      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9611      2.00000
      2      -7.9533      2.00000
      3      -7.3164      2.00000
      4      -6.3580      2.00000
      5      -2.1299      2.00000
      6      -0.2229      2.00000
      7       1.2471      2.00000
      8       1.7160      2.00000
      9       2.8672      2.00000
     10       2.9900      2.00000
     11       3.8271      2.00000
     12       4.2782      2.00000
     13       5.3777      2.00000
     14       8.4308      2.00000
     15      10.6091      0.52946
     16      11.0475      0.00000
     17      11.5519      0.00000
     18      13.7238      0.00000
     19      15.3752      0.00000
     20      15.5136      0.00000
     21      16.6266      0.00000
     22      18.0139      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0210      2.00000
      2      -8.1112      2.00000
      3      -6.1386      2.00000
      4      -5.3254      2.00000
      5      -1.2356      2.00000
      6      -0.5487      2.00000
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      8       0.7942      2.00000
      9       2.3083      2.00000
     10       3.3201      2.00000
     11       3.4694      2.00000
     12       6.5129      2.00000
     13       7.0072      2.00000
     14       7.3765      2.00000
     15       7.8466      2.00000
     16      10.6495      0.23031
     17      11.3344      0.00000
     18      13.5321      0.00000
     19      14.2050      0.00000
     20      14.5070      0.00000
     21      16.2776      0.00000
     22      17.5697      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0550      2.00000
      2      -8.7187      2.00000
      3      -4.8534      2.00000
      4      -3.4331      2.00000
      5      -3.3136      2.00000
      6      -2.3714      2.00000
      7       0.4129      2.00000
      8       0.8781      2.00000
      9       3.1163      2.00000
     10       3.6664      2.00000
     11       4.1522      2.00000
     12       5.4787      2.00000
     13       7.9742      2.00000
     14       8.7691      2.00000
     15       8.8656      2.00000
     16       9.1412      2.00000
     17      11.3794      0.00000
     18      11.5118      0.00000
     19      13.9372      0.00000
     20      14.9348      0.00000
     21      17.0300      0.00000
     22      18.1971      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5289      2.00000
      2      -7.6095      2.00000
      3      -6.6459      2.00000
      4      -5.7346      2.00000
      5      -1.9731      2.00000
      6      -1.0467      2.00000
      7      -0.4094      2.00000
      8       0.5331      2.00000
      9       1.6956      2.00000
     10       3.7083      2.00000
     11       4.5833      2.00000
     12       6.5630      2.00000
     13       6.6964      2.00000
     14       7.6386      2.00000
     15      10.4988      1.64875
     16      11.1713      0.00000
     17      12.6530      0.00000
     18      12.9016      0.00000
     19      15.4497      0.00000
     20      15.4731      0.00000
     21      15.4848      0.00000
     22      19.0316      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8276      2.00000
      2      -8.4558      2.00000
      3      -8.4128      2.00000
      4      -6.7291      2.00000
      5      -0.5607      2.00000
      6       0.0273      2.00000
      7       0.3198      2.00000
      8       2.5349      2.00000
      9       2.7536      2.00000
     10       3.5047      2.00000
     11       3.5482      2.00000
     12       4.5542      2.00000
     13       5.9336      2.00000
     14       7.2502      2.00000
     15       8.2662      2.00000
     16      10.8789      0.00001
     17      13.0957      0.00000
     18      14.2129      0.00000
     19      14.3825      0.00000
     20      14.8369      0.00000
     21      15.9155      0.00000
     22      18.6658      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3402      2.00000
      2      -9.1091      2.00000
      3      -6.1587      2.00000
      4      -6.0219      2.00000
      5      -0.6489      2.00000
      6      -0.3323      2.00000
      7       1.3140      2.00000
      8       2.0573      2.00000
      9       2.9355      2.00000
     10       3.8326      2.00000
     11       4.4873      2.00000
     12       5.3319      2.00000
     13       5.4695      2.00000
     14       6.2076      2.00000
     15       8.6401      2.00000
     16       9.5845      2.00000
     17      11.0334      0.00000
     18      12.1112      0.00000
     19      12.5071      0.00000
     20      14.5745      0.00000
     21      17.6303      0.00000
     22      19.3072      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0944      2.00000
      2      -6.6105      2.00000
      3      -5.1520      2.00000
      4      -3.6310      2.00000
      5      -2.8595      2.00000
      6      -2.4824      2.00000
      7      -0.9787      2.00000
      8       1.7009      2.00000
      9       2.4930      2.00000
     10       3.7696      2.00000
     11       5.7923      2.00000
     12       7.2371      2.00000
     13       7.9830      2.00000
     14       8.2655      2.00000
     15       8.9374      2.00000
     16       8.9956      2.00000
     17       9.8297      2.00000
     18      10.5231      1.44301
     19      11.9388      0.00000
     20      13.0865      0.00000
     21      17.0717      0.00000
     22      17.4341      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2129      2.00000
      2      -7.1714      2.00000
      3      -6.8271      2.00000
      4      -5.3467      2.00000
      5      -1.9359      2.00000
      6      -0.0539      2.00000
      7       0.8234      2.00000
      8       1.1606      2.00000
      9       1.2892      2.00000
     10       2.5977      2.00000
     11       5.8018      2.00000
     12       6.8891      2.00000
     13       7.1146      2.00000
     14       8.2887      2.00000
     15       8.8434      2.00000
     16       9.0398      2.00000
     17      11.1350      0.00000
     18      11.5472      0.00000
     19      13.4283      0.00000
     20      14.4533      0.00000
     21      15.4788      0.00000
     22      18.7011      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9944      2.00000
      2      -9.1169      2.00000
      3      -7.0629      2.00000
      4      -6.3526      2.00000
      5      -0.2853      2.00000
      6       1.3941      2.00000
      7       1.9777      2.00000
      8       2.3857      2.00000
      9       3.1248      2.00000
     10       3.6954      2.00000
     11       3.8308      2.00000
     12       4.6972      2.00000
     13       5.3751      2.00000
     14       6.4022      2.00000
     15       7.2676      2.00000
     16       8.9114      2.00000
     17      11.6151      0.00000
     18      13.1654      0.00000
     19      13.2515      0.00000
     20      13.5729      0.00000
     21      15.3964      0.00000
     22      18.5232      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6824      2.00000
      2      -6.6928      2.00000
      3      -6.5477      2.00000
      4      -6.0426      2.00000
      5      -0.4657      2.00000
      6      -0.3789      2.00000
      7      -0.1408      2.00000
      8       2.7278      2.00000
      9       3.0862      2.00000
     10       4.5778      2.00000
     11       5.5374      2.00000
     12       6.3429      2.00000
     13       6.7663      2.00000
     14       6.8415      2.00000
     15       7.6483      2.00000
     16       8.6494      2.00000
     17       9.5163      2.00000
     18       9.7047      2.00000
     19      10.7958      0.00108
     20      12.8864      0.00000
     21      16.7751      0.00000
     22      18.2390      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1974      2.00000
      2      -7.7227      2.00000
      3      -6.9408      2.00000
      4      -4.6265      2.00000
      5      -1.5804      2.00000
      6      -1.0706      2.00000
      7       0.4511      2.00000
      8       2.3627      2.00000
      9       3.1933      2.00000
     10       3.2700      2.00000
     11       4.8533      2.00000
     12       5.9015      2.00000
     13       6.4139      2.00000
     14       7.0456      2.00000
     15       7.2790      2.00000
     16      11.2212      0.00000
     17      11.4206      0.00000
     18      12.7587      0.00000
     19      12.8277      0.00000
     20      13.0265      0.00000
     21      15.4551      0.00000
     22      18.0225      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5453      2.00000
      2      -8.5288      2.00000
      3      -5.6488      2.00000
      4      -5.1929      2.00000
      5      -2.5749      2.00000
      6      -1.8457      2.00000
      7      -1.4767      2.00000
      8       2.4716      2.00000
      9       3.8556      2.00000
     10       3.9926      2.00000
     11       4.4059      2.00000
     12       5.8633      2.00000
     13       8.1085      2.00000
     14       8.5166      2.00000
     15       8.6138      2.00000
     16       9.2105      2.00000
     17      11.8011      0.00000
     18      13.6058      0.00000
     19      14.1107      0.00000
     20      14.4817      0.00000
     21      15.3952      0.00000
     22      16.9612      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.3679      2.00000
      2      -8.8058      2.00000
      3      -8.7001      2.00000
      4      -3.6074      2.00000
      5      -1.3325      2.00000
      6      -1.2232      2.00000
      7      -0.0324      2.00000
      8       0.4418      2.00000
      9       2.5694      2.00000
     10       3.9220      2.00000
     11       5.6655      2.00000
     12       6.5365      2.00000
     13       6.7172      2.00000
     14       6.8308      2.00000
     15       7.9650      2.00000
     16      10.5297      1.37880
     17      11.2487      0.00000
     18      14.4722      0.00000
     19      14.5240      0.00000
     20      15.4666      0.00000
     21      16.2716      0.00000
     22      17.7686      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5878      2.00000
      2      -9.1397      2.00000
      3      -6.5427      2.00000
      4      -5.1148      2.00000
      5       0.2072      2.00000
      6       0.2967      2.00000
      7       0.3799      2.00000
      8       2.0884      2.00000
      9       2.9362      2.00000
     10       3.1952      2.00000
     11       3.8872      2.00000
     12       4.6911      2.00000
     13       5.5731      2.00000
     14       6.5342      2.00000
     15       9.4774      2.00000
     16      10.0091      2.00000
     17      10.2785      1.99995
     18      12.4807      0.00000
     19      13.4042      0.00000
     20      14.2023      0.00000
     21      18.1404      0.00000
     22      18.5358      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1981      2.00000
      2      -8.2786      2.00000
      3      -6.4162      2.00000
      4      -6.2471      2.00000
      5      -2.2122      2.00000
      6      -1.6384      2.00000
      7       0.3028      2.00000
      8       2.1304      2.00000
      9       2.1619      2.00000
     10       4.2282      2.00000
     11       5.8394      2.00000
     12       6.3613      2.00000
     13       6.9663      2.00000
     14       8.1613      2.00000
     15       8.1973      2.00000
     16      10.6137      0.48848
     17      11.5856      0.00000
     18      12.1476      0.00000
     19      13.2477      0.00000
     20      15.7541      0.00000
     21      16.2133      0.00000
     22      16.9937      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4103      2.00000
      2      -9.0368      2.00000
      3      -5.6279      2.00000
      4      -4.1974      2.00000
      5      -3.8404      2.00000
      6      -3.6768      2.00000
      7      -1.4391      2.00000
      8      -0.9183      2.00000
      9       4.0726      2.00000
     10       5.8498      2.00000
     11       6.8611      2.00000
     12       7.9234      2.00000
     13       8.1787      2.00000
     14       8.8302      2.00000
     15       9.3693      2.00000
     16       9.6818      2.00000
     17      11.4045      0.00000
     18      11.5367      0.00000
     19      14.5880      0.00000
     20      15.8897      0.00000
     21      16.6481      0.00000
     22      17.5180      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0356      2.00000
      2      -8.2939      2.00000
      3      -8.0737      2.00000
      4      -4.4543      2.00000
      5      -3.4819      2.00000
      6      -2.0227      2.00000
      7      -1.4195      2.00000
      8       0.0545      2.00000
      9       3.0664      2.00000
     10       5.8624      2.00000
     11       6.1135      2.00000
     12       6.7132      2.00000
     13       6.8649      2.00000
     14       8.9336      2.00000
     15      10.3646      1.99534
     16      10.4459      1.90702
     17      10.9718      0.00000
     18      12.6568      0.00000
     19      15.9472      0.00000
     20      16.2694      0.00000
     21      16.6813      0.00000
     22      18.5267      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8652      2.00000
      2      -8.2094      2.00000
      3      -7.1892      2.00000
      4      -6.6928      2.00000
      5      -1.6899      2.00000
      6      -0.1697      2.00000
      7       0.3200      2.00000
      8       2.3381      2.00000
      9       3.0294      2.00000
     10       3.4459      2.00000
     11       3.8952      2.00000
     12       5.7786      2.00000
     13       6.7310      2.00000
     14       7.5946      2.00000
     15       7.9103      2.00000
     16      10.9876      0.00000
     17      11.6388      0.00000
     18      13.9882      0.00000
     19      14.3795      0.00000
     20      14.5202      0.00000
     21      17.2521      0.00000
     22      19.1017      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0310      2.00000
      2      -8.3843      2.00000
      3      -7.6475      2.00000
      4      -4.8656      2.00000
      5      -1.0681      2.00000
      6      -1.0556      2.00000
      7      -0.4000      2.00000
      8      -0.1970      2.00000
      9       2.0383      2.00000
     10       5.1473      2.00000
     11       5.9402      2.00000
     12       7.0700      2.00000
     13       7.3104      2.00000
     14       7.5678      2.00000
     15       8.4292      2.00000
     16       9.5580      2.00000
     17      10.3469      1.99793
     18      13.3208      0.00000
     19      13.9836      0.00000
     20      15.4118      0.00000
     21      17.8817      0.00000
     22      18.2381      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0917      2.00000
      2      -8.1517      2.00000
      3      -5.7104      2.00000
      4      -4.2776      2.00000
      5      -3.4917      2.00000
      6      -2.7185      2.00000
      7      -2.3290      2.00000
      8      -1.6301      2.00000
      9       4.3714      2.00000
     10       4.9982      2.00000
     11       6.2518      2.00000
     12       7.1453      2.00000
     13       8.4790      2.00000
     14       9.2231      2.00000
     15      10.1461      2.00000
     16      10.2603      1.99998
     17      10.6263      0.38326
     18      13.3166      0.00000
     19      15.5286      0.00000
     20      16.4930      0.00000
     21      16.6026      0.00000
     22      18.0172      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0908      2.00000
      2      -8.4257      2.00000
      3      -6.9059      2.00000
      4      -6.4570      2.00000
      5      -2.9588      2.00000
      6      -2.2546      2.00000
      7      -1.1917      2.00000
      8       1.1102      2.00000
      9       4.2987      2.00000
     10       4.4592      2.00000
     11       6.6253      2.00000
     12       6.7655      2.00000
     13       7.4439      2.00000
     14       8.1131      2.00000
     15       8.5348      2.00000
     16       9.4716      2.00000
     17      11.6908      0.00000
     18      13.3741      0.00000
     19      15.1780      0.00000
     20      16.1847      0.00000
     21      16.3925      0.00000
     22      19.0441      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7980      2.00000
      2      -8.5282      2.00000
      3      -8.1581      2.00000
      4      -7.2678      2.00000
      5      -1.6424      2.00000
      6       1.4910      2.00000
      7       1.7595      2.00000
      8       2.0649      2.00000
      9       3.1921      2.00000
     10       3.2574      2.00000
     11       3.9080      2.00000
     12       4.3544      2.00000
     13       5.7837      2.00000
     14       7.5394      2.00000
     15       8.6503      2.00000
     16       9.4197      2.00000
     17      12.6747      0.00000
     18      13.0183      0.00000
     19      13.7009      0.00000
     20      14.5763      0.00000
     21      17.2982      0.00000
     22      18.7804      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1294      2.00000
      2      -8.1840      2.00000
      3      -6.8533      2.00000
      4      -4.0742      2.00000
      5      -0.9074      2.00000
      6      -0.7053      2.00000
      7      -0.1542      2.00000
      8       1.5959      2.00000
      9       2.3043      2.00000
     10       3.2929      2.00000
     11       4.9762      2.00000
     12       5.2791      2.00000
     13       7.0133      2.00000
     14       7.2239      2.00000
     15       9.8235      2.00000
     16      10.1535      2.00000
     17      10.2029      2.00000
     18      11.4131      0.00000
     19      12.0875      0.00000
     20      15.2457      0.00000
     21      18.2284      0.00000
     22      18.5705      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7801      2.00000
      2      -8.1522      2.00000
      3      -5.8887      2.00000
      4      -4.8220      2.00000
      5      -2.7765      2.00000
      6      -1.3763      2.00000
      7      -0.3083      2.00000
      8       0.1680      2.00000
      9       1.9539      2.00000
     10       4.1876      2.00000
     11       5.1749      2.00000
     12       6.9231      2.00000
     13       7.9174      2.00000
     14       8.8791      2.00000
     15       8.9392      2.00000
     16      10.0982      2.00000
     17      10.2997      1.99982
     18      13.7720      0.00000
     19      14.0986      0.00000
     20      16.3604      0.00000
     21      16.5759      0.00000
     22      16.8591      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2560      2.00000
      2      -9.2121      2.00000
      3      -8.0476      2.00000
      4      -4.9336      2.00000
      5      -2.1961      2.00000
      6      -0.1132      2.00000
      7       1.1175      2.00000
      8       2.1221      2.00000
      9       2.5537      2.00000
     10       3.2303      2.00000
     11       4.5305      2.00000
     12       5.7556      2.00000
     13       6.6659      2.00000
     14       7.0710      2.00000
     15       7.7713      2.00000
     16      10.9782      0.00000
     17      11.6996      0.00000
     18      12.8935      0.00000
     19      14.5931      0.00000
     20      14.9600      0.00000
     21      15.4448      0.00000
     22      19.2831      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2112      2.00000
      2      -9.2992      2.00000
      3      -6.8284      2.00000
      4      -5.9922      2.00000
      5       0.6476      2.00000
      6       1.3295      2.00000
      7       1.6142      2.00000
      8       2.6265      2.00000
      9       3.0097      2.00000
     10       3.2451      2.00000
     11       4.5266      2.00000
     12       4.6046      2.00000
     13       4.8710      2.00000
     14       5.2148      2.00000
     15       6.3823      2.00000
     16      10.8873      0.00001
     17      11.2616      0.00000
     18      12.4630      0.00000
     19      12.8171      0.00000
     20      14.2749      0.00000
     21      15.7566      0.00000
     22      20.1375      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
  9.429  12.521  -0.002   0.003   0.003   0.006  -0.017  -0.011
 12.521  16.625  -0.002   0.004   0.004   0.007  -0.023  -0.015
 -0.002  -0.002  -3.631  -0.000  -0.002   7.096  -0.002   0.002
  0.003   0.004  -0.000  -3.638  -0.005  -0.002   7.106   0.006
  0.003   0.004  -0.002  -0.005  -3.627   0.002   0.006   7.090
  0.006   0.007   7.096  -0.002   0.002 -15.959   0.008  -0.001
 -0.017  -0.023  -0.002   7.106   0.006   0.008 -15.973  -0.005
 -0.011  -0.015   0.002   0.006   7.090  -0.001  -0.005 -15.953
 total augmentation occupancy for first ion, spin component:           1
  9.195  -4.315  -0.480   1.139   0.433  -0.080   0.173   0.062
 -4.315   2.193   0.324  -0.635  -0.305   0.044  -0.091  -0.033
 -0.480   0.324   1.721   0.236   0.197   0.151   0.012   0.027
  1.139  -0.635   0.236   1.959   0.291   0.013   0.169   0.024
  0.433  -0.305   0.197   0.291   1.408   0.027   0.024   0.104
 -0.080   0.044   0.151   0.013   0.027   0.016   0.001   0.003
  0.173  -0.091   0.012   0.169   0.024   0.001   0.018   0.003
  0.062  -0.033   0.027   0.024   0.104   0.003   0.003   0.010


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


    CHARGE:  cpu time    0.0549: real time    0.0549
    FORLOC:  cpu time    0.0025: real time    0.0025
    FORNL :  cpu time    0.1358: real time    0.1358
    STRESS:  cpu time    0.3225: real time    0.3225
    FORCOR:  cpu time    0.0285: real time    0.0285
    FORHAR:  cpu time    0.0068: real time    0.0068
    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   123.33301   123.33301   123.33301
  Ewald    -650.25216  -381.57576  -332.09122   168.57545   121.51511   125.37898
  Hartree    13.81701    65.99011    53.18602    36.75165    35.31520    16.70122
  E(xc)    -125.32489  -124.59010  -124.70780     0.52959     0.02683     0.01552
  Local     138.16402  -152.66676  -162.97319  -189.66657  -143.65408  -116.69201
  n-local   -25.01816   -26.02111   -28.53545    -0.40809    -6.17243    -6.44110
  augment    -3.20372    -3.31985    -3.66659    -0.09340    -0.08297    -0.23206
  Kinetic   555.99749   536.50255   540.63508   -16.38448    47.77033    21.01351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.51260    37.65209    65.17986    -0.69585    54.71800    39.74406
  in kB    1034.07349  1415.17058  2449.81435   -26.15372  2056.60071  1493.79819
  external pressure =     1633.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.248E+02 -.378E+02 0.753E+02   -.287E+02 0.389E+02 -.839E+02   0.476E+01 -.381E+01 -.105E+01   0.305E-03 0.332E-03 0.911E-04
   -.248E+02 0.378E+02 -.753E+02   0.287E+02 -.389E+02 0.839E+02   -.476E+01 0.381E+01 0.105E+01   -.305E-03 -.332E-03 -.911E-04
   0.248E+02 -.378E+02 0.753E+02   -.287E+02 0.389E+02 -.839E+02   0.476E+01 -.381E+01 -.105E+01   0.305E-03 0.332E-03 0.911E-04
   -.248E+02 0.378E+02 -.753E+02   0.287E+02 -.389E+02 0.839E+02   -.476E+01 0.381E+01 0.105E+01   -.305E-03 -.332E-03 -.911E-04
   0.248E+02 -.378E+02 0.753E+02   -.287E+02 0.389E+02 -.839E+02   0.476E+01 -.381E+01 -.105E+01   0.305E-03 0.332E-03 0.911E-04
   -.248E+02 0.378E+02 -.753E+02   0.287E+02 -.389E+02 0.839E+02   -.476E+01 0.381E+01 0.105E+01   -.305E-03 -.332E-03 -.911E-04
   0.248E+02 -.378E+02 0.753E+02   -.287E+02 0.389E+02 -.839E+02   0.476E+01 -.381E+01 -.105E+01   0.305E-03 0.332E-03 0.911E-04
   -.248E+02 0.378E+02 -.753E+02   0.287E+02 -.389E+02 0.839E+02   -.476E+01 0.381E+01 0.105E+01   -.305E-03 -.332E-03 -.911E-04
 -----------------------------------------------------------------------------------------------
   -.995E-12 0.181E-11 -.916E-12   0.000E+00 0.142E-13 0.000E+00   0.266E-14 -.444E-14 0.444E-15   -.759E-15 0.136E-13 -.121E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.19382     -1.03353      1.55579         0.833575     -2.707089     -9.594598
      2.64189     -0.81993      2.65419        -0.833575      2.707089      9.594598
      2.69943     -0.46229     -0.81180         0.833575     -2.707089     -9.594598
      3.14750     -0.24869      0.28661        -0.833575      2.707089      9.594598
      1.43700     -2.58586      0.45715         0.833575     -2.707089     -9.594598
      1.88507     -2.37226      1.55556        -0.833575      2.707089      9.594598
      3.97738     -2.36357      1.16005         0.833575     -2.707089     -9.594598
      4.42545     -2.14997      2.25846        -0.833575      2.707089      9.594598
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.68521047 eV

  energy  without entropy=      -48.67324041  energy(sigma->0) =      -48.67922544
 
 d Force = 0.2380029E-01[ 0.235E-01, 0.241E-01]  d Energy = 0.2381645E-01-0.162E-04
 d Force =-0.6273758E+00[-0.625E+00,-0.630E+00]  d Ewald  =-0.6273917E+00 0.159E-04


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


    POTLOK:  cpu time    0.0294: real time    0.0294


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




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


    WAVPRE:  cpu time    0.0064: real time    0.0064
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0273: real time    0.0273
     LOOP+:  cpu time    3.2471: real time    3.2563


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


    POTLOK:  cpu time    0.0277: real time    0.0277
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5945: real time    0.5945
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6863: real time    0.6864

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.4555997E-01  (-0.5893168E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8003810 magnetization 

 Broyden mixing:
  rms(total) = 0.18590E-01    rms(broyden)= 0.18576E-01
  rms(prec ) = 0.40036E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.67753715
  -Hartree energ DENC   =      -133.43689242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.92093433
  PAW double counting   =      3979.29140838    -3985.18964035
  entropy T*S    EENTRO =        -0.01095696
  eigenvalues    EBANDS =        36.83660014
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.73077021 eV

  energy without entropy =      -48.71981325  energy(sigma->0) =      -48.72529173


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0294: real time    0.0294
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.6805: real time    0.6805
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7581: real time    0.7582

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2960030E-04  (-0.6048244E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8004415 magnetization 

 Broyden mixing:
  rms(total) = 0.11369E-01    rms(broyden)= 0.11369E-01
  rms(prec ) = 0.22965E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9012
  1.9012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.67753715
  -Hartree energ DENC   =      -133.64738645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.93589746
  PAW double counting   =      3987.27319298    -3993.17765421
  entropy T*S    EENTRO =        -0.01089330
  eigenvalues    EBANDS =        37.03832625
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.73074061 eV

  energy without entropy =      -48.71984731  energy(sigma->0) =      -48.72529396


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0217: real time    0.0217
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4721: real time    0.4721
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0416: real time    0.0416
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5387: real time    0.5387

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) : 0.2285745E-03  (-0.7177053E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7999977 magnetization 

 Broyden mixing:
  rms(total) = 0.22129E-02    rms(broyden)= 0.22126E-02
  rms(prec ) = 0.34943E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5762
  1.1212  2.0312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.67753715
  -Hartree energ DENC   =      -133.86568346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.95169433
  PAW double counting   =      4000.61088043    -4006.52251078
  entropy T*S    EENTRO =        -0.01081748
  eigenvalues    EBANDS =        37.24814825
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.73051204 eV

  energy without entropy =      -48.71969455  energy(sigma->0) =      -48.72510330


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4706: real time    0.4707
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0416: real time    0.0416
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5367: real time    0.5367

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.3720817E-05  (-0.7498718E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7999986 magnetization 

 Broyden mixing:
  rms(total) = 0.13611E-02    rms(broyden)= 0.13610E-02
  rms(prec ) = 0.17652E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8066
  1.1591  2.5669  1.6940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.67753715
  -Hartree energ DENC   =      -133.83593478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.94970833
  PAW double counting   =      4001.82417886    -4007.73500134
  entropy T*S    EENTRO =        -0.01082496
  eigenvalues    EBANDS =        37.21958146
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.73051576 eV

  energy without entropy =      -48.71969080  energy(sigma->0) =      -48.72510328


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3343: real time    0.3343
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3580: real time    0.3580

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.7478498E-06  (-0.1505287E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7999986 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1362.67753715
  -Hartree energ DENC   =      -133.83595835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.94985914
  PAW double counting   =      4004.45635374    -4010.36718350
  entropy T*S    EENTRO =        -0.01082378
  eigenvalues    EBANDS =        37.21945958
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.73051651 eV

  energy without entropy =      -48.71969272  energy(sigma->0) =      -48.72510462


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9582       2 -44.9582       3 -44.9582       4 -44.9582       5 -44.9582
       6 -44.9582       7 -44.9582       8 -44.9582
 
 
 
 E-fermi :  10.5751     XC(G=0): -13.6011     alpha+bet :-18.8091

 Fermi energy:        10.5750696508

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0169      2.00000
      2      -6.8777      2.00000
      3      -4.8334      2.00000
      4      -4.3429      2.00000
      5      -2.5540      2.00000
      6      -2.4277      2.00000
      7      -1.5032      2.00000
      8       2.3852      2.00000
      9       2.5631      2.00000
     10       5.8119      2.00000
     11       5.8723      2.00000
     12       6.4135      2.00000
     13       7.8397      2.00000
     14       8.1854      2.00000
     15       9.2616      2.00000
     16       9.3884      2.00000
     17       9.9191      2.00000
     18      10.3556      1.99808
     19      10.5083      1.65499
     20      10.6771      0.14916
     21      16.6936      0.00000
     22      17.0749      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8353      2.00000
      2      -7.9145      2.00000
      3      -7.4361      2.00000
      4      -4.6229      2.00000
      5      -1.9608      2.00000
      6      -0.9948      2.00000
      7       0.1493      2.00000
      8       2.3773      2.00000
      9       3.6859      2.00000
     10       4.2102      2.00000
     11       5.5257      2.00000
     12       5.8927      2.00000
     13       6.2819      2.00000
     14       6.7434      2.00000
     15       8.4138      2.00000
     16       9.8777      2.00000
     17      11.0514      0.00000
     18      11.8709      0.00000
     19      12.4042      0.00000
     20      12.4397      0.00000
     21      16.7842      0.00000
     22      17.1552      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5250      2.00000
      2      -8.5205      2.00000
      3      -7.3635      2.00000
      4      -5.2195      2.00000
      5      -1.3917      2.00000
      6       0.5257      2.00000
      7       1.9328      2.00000
      8       2.1563      2.00000
      9       2.8599      2.00000
     10       3.1014      2.00000
     11       3.9039      2.00000
     12       4.7396      2.00000
     13       6.0824      2.00000
     14       7.2026      2.00000
     15       7.5628      2.00000
     16      10.2454      2.00000
     17      10.6411      0.35012
     18      13.2279      0.00000
     19      13.9401      0.00000
     20      14.5449      0.00000
     21      16.0118      0.00000
     22      16.7169      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9191      2.00000
      2      -6.4642      2.00000
      3      -5.9676      2.00000
      4      -5.5141      2.00000
      5      -0.8572      2.00000
      6      -0.8514      2.00000
      7      -0.3986      2.00000
      8       1.0749      2.00000
      9       2.3372      2.00000
     10       3.4428      2.00000
     11       5.6839      2.00000
     12       6.9254      2.00000
     13       6.9340      2.00000
     14       7.3309      2.00000
     15       7.8909      2.00000
     16       9.8690      2.00000
     17      11.2261      0.00000
     18      11.7200      0.00000
     19      11.7839      0.00000
     20      12.0182      0.00000
     21      16.2307      0.00000
     22      17.3149      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8256      2.00000
      2      -9.0751      2.00000
      3      -4.5553      2.00000
      4      -4.0417      2.00000
      5      -3.2887      2.00000
      6      -2.1436      2.00000
      7      -0.9924      2.00000
      8       2.7573      2.00000
      9       3.0382      2.00000
     10       4.7430      2.00000
     11       5.3042      2.00000
     12       5.9107      2.00000
     13       6.5802      2.00000
     14       6.9202      2.00000
     15       8.5382      2.00000
     16       9.1341      2.00000
     17      12.0323      0.00000
     18      12.0617      0.00000
     19      13.2789      0.00000
     20      13.9731      0.00000
     21      16.6522      0.00000
     22      17.3623      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4590      2.00000
      2      -8.9965      2.00000
      3      -7.6994      2.00000
      4      -4.6094      2.00000
      5      -2.2300      2.00000
      6      -1.0908      2.00000
      7      -0.0228      2.00000
      8       0.6580      2.00000
      9       3.1424      2.00000
     10       3.5588      2.00000
     11       4.6104      2.00000
     12       6.1538      2.00000
     13       7.4502      2.00000
     14       7.9722      2.00000
     15       8.1918      2.00000
     16      10.9362      0.00000
     17      12.1958      0.00000
     18      13.3922      0.00000
     19      14.3324      0.00000
     20      14.6893      0.00000
     21      16.3246      0.00000
     22      17.0652      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9621      2.00000
      2      -7.9520      2.00000
      3      -7.3255      2.00000
      4      -6.3697      2.00000
      5      -2.1688      2.00000
      6      -0.2029      2.00000
      7       1.2643      2.00000
      8       1.6811      2.00000
      9       2.8637      2.00000
     10       2.9662      2.00000
     11       3.8162      2.00000
     12       4.2702      2.00000
     13       5.3333      2.00000
     14       8.3168      2.00000
     15      10.5799      0.94562
     16      11.0362      0.00000
     17      11.5757      0.00000
     18      13.7939      0.00000
     19      15.4474      0.00000
     20      15.5814      0.00000
     21      16.6427      0.00000
     22      18.0055      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0222      2.00000
      2      -8.1166      2.00000
      3      -6.1425      2.00000
      4      -5.3389      2.00000
      5      -1.2551      2.00000
      6      -0.5383      2.00000
      7       0.7635      2.00000
      8       0.7687      2.00000
      9       2.3197      2.00000
     10       3.3159      2.00000
     11       3.4150      2.00000
     12       6.5317      2.00000
     13       6.9205      2.00000
     14       7.3585      2.00000
     15       7.8252      2.00000
     16      10.6804      0.13636
     17      11.3645      0.00000
     18      13.5243      0.00000
     19      14.1976      0.00000
     20      14.5569      0.00000
     21      16.3599      0.00000
     22      17.5834      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0560      2.00000
      2      -8.7239      2.00000
      3      -4.8774      2.00000
      4      -3.4120      2.00000
      5      -3.3483      2.00000
      6      -2.3491      2.00000
      7       0.4244      2.00000
      8       0.8417      2.00000
      9       3.0576      2.00000
     10       3.6082      2.00000
     11       4.0915      2.00000
     12       5.5065      2.00000
     13       7.9566      2.00000
     14       8.7672      2.00000
     15       8.8944      2.00000
     16       9.1273      2.00000
     17      11.3644      0.00000
     18      11.5678      0.00000
     19      13.9413      0.00000
     20      15.0286      0.00000
     21      17.0970      0.00000
     22      18.2130      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5288      2.00000
      2      -7.6193      2.00000
      3      -6.6490      2.00000
      4      -5.7468      2.00000
      5      -1.9812      2.00000
      6      -1.0267      2.00000
      7      -0.4478      2.00000
      8       0.5399      2.00000
      9       1.6561      2.00000
     10       3.7171      2.00000
     11       4.5292      2.00000
     12       6.5655      2.00000
     13       6.6129      2.00000
     14       7.6120      2.00000
     15      10.4427      1.93870
     16      11.1982      0.00000
     17      12.7123      0.00000
     18      12.8923      0.00000
     19      15.5091      0.00000
     20      15.5307      0.00000
     21      15.5688      0.00000
     22      19.0211      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8272      2.00000
      2      -8.4616      2.00000
      3      -8.4143      2.00000
      4      -6.7407      2.00000
      5      -0.6043      2.00000
      6       0.0511      2.00000
      7       0.2730      2.00000
      8       2.5383      2.00000
      9       2.7637      2.00000
     10       3.5077      2.00000
     11       3.5471      2.00000
     12       4.5376      2.00000
     13       5.8473      2.00000
     14       7.1779      2.00000
     15       8.2729      2.00000
     16      10.8195      0.00055
     17      13.1429      0.00000
     18      14.2379      0.00000
     19      14.4977      0.00000
     20      14.8888      0.00000
     21      15.9423      0.00000
     22      18.6566      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3428      2.00000
      2      -9.1117      2.00000
      3      -6.1604      2.00000
      4      -6.0335      2.00000
      5      -0.6745      2.00000
      6      -0.3212      2.00000
      7       1.2717      2.00000
      8       2.0329      2.00000
      9       2.9001      2.00000
     10       3.8370      2.00000
     11       4.4881      2.00000
     12       5.3324      2.00000
     13       5.3973      2.00000
     14       6.2108      2.00000
     15       8.6053      2.00000
     16       9.5746      2.00000
     17      11.0702      0.00000
     18      12.1427      0.00000
     19      12.5566      0.00000
     20      14.6483      0.00000
     21      17.6276      0.00000
     22      19.3555      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0951      2.00000
      2      -6.6193      2.00000
      3      -5.1743      2.00000
      4      -3.6471      2.00000
      5      -2.8376      2.00000
      6      -2.4797      2.00000
      7      -0.9743      2.00000
      8       1.6632      2.00000
      9       2.4288      2.00000
     10       3.7220      2.00000
     11       5.7439      2.00000
     12       7.2189      2.00000
     13       8.0086      2.00000
     14       8.2602      2.00000
     15       8.9441      2.00000
     16       9.0305      2.00000
     17       9.7572      2.00000
     18      10.5658      1.10413
     19      11.9683      0.00000
     20      13.1397      0.00000
     21      17.1255      0.00000
     22      17.5912      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2134      2.00000
      2      -7.1769      2.00000
      3      -6.8350      2.00000
      4      -5.3562      2.00000
      5      -1.9348      2.00000
      6      -0.0515      2.00000
      7       0.8227      2.00000
      8       1.1138      2.00000
      9       1.2620      2.00000
     10       2.5493      2.00000
     11       5.7733      2.00000
     12       6.8740      2.00000
     13       7.1339      2.00000
     14       8.2143      2.00000
     15       8.7944      2.00000
     16       9.0731      2.00000
     17      11.1756      0.00000
     18      11.5834      0.00000
     19      13.4560      0.00000
     20      14.4973      0.00000
     21      15.5368      0.00000
     22      18.8015      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9971      2.00000
      2      -9.1180      2.00000
      3      -7.0698      2.00000
      4      -6.3562      2.00000
      5      -0.3350      2.00000
      6       1.3662      2.00000
      7       1.9343      2.00000
      8       2.3905      2.00000
      9       3.1421      2.00000
     10       3.6671      2.00000
     11       3.8325      2.00000
     12       4.7028      2.00000
     13       5.3914      2.00000
     14       6.3601      2.00000
     15       7.2328      2.00000
     16       8.8281      2.00000
     17      11.6406      0.00000
     18      13.2284      0.00000
     19      13.2875      0.00000
     20      13.6440      0.00000
     21      15.4639      0.00000
     22      18.5337      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6837      2.00000
      2      -6.6983      2.00000
      3      -6.5574      2.00000
      4      -6.0460      2.00000
      5      -0.4554      2.00000
      6      -0.4094      2.00000
      7      -0.1552      2.00000
      8       2.7233      2.00000
      9       3.0186      2.00000
     10       4.5313      2.00000
     11       5.4813      2.00000
     12       6.3382      2.00000
     13       6.7518      2.00000
     14       6.8453      2.00000
     15       7.6647      2.00000
     16       8.6837      2.00000
     17       9.5660      2.00000
     18       9.6345      2.00000
     19      10.8271      0.00037
     20      12.9412      0.00000
     21      16.9080      0.00000
     22      18.2650      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1988      2.00000
      2      -7.7294      2.00000
      3      -6.9426      2.00000
      4      -4.6388      2.00000
      5      -1.5799      2.00000
      6      -1.1124      2.00000
      7       0.4557      2.00000
      8       2.3758      2.00000
      9       3.2015      2.00000
     10       3.2081      2.00000
     11       4.8258      2.00000
     12       5.8390      2.00000
     13       6.4014      2.00000
     14       7.0086      2.00000
     15       7.2621      2.00000
     16      11.2104      0.00000
     17      11.4542      0.00000
     18      12.8224      0.00000
     19      12.8649      0.00000
     20      13.0723      0.00000
     21      15.4393      0.00000
     22      18.0419      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5471      2.00000
      2      -8.5286      2.00000
      3      -5.6577      2.00000
      4      -5.2092      2.00000
      5      -2.5729      2.00000
      6      -1.8817      2.00000
      7      -1.4663      2.00000
      8       2.4705      2.00000
      9       3.8613      2.00000
     10       3.9132      2.00000
     11       4.3593      2.00000
     12       5.7823      2.00000
     13       8.1357      2.00000
     14       8.5639      2.00000
     15       8.5969      2.00000
     16       9.2104      2.00000
     17      11.8233      0.00000
     18      13.6178      0.00000
     19      14.1378      0.00000
     20      14.5332      0.00000
     21      15.3652      0.00000
     22      16.9984      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.3687      2.00000
      2      -8.8095      2.00000
      3      -8.7037      2.00000
      4      -3.6312      2.00000
      5      -1.3646      2.00000
      6      -1.2135      2.00000
      7      -0.0318      2.00000
      8       0.4527      2.00000
      9       2.5190      2.00000
     10       3.8626      2.00000
     11       5.6887      2.00000
     12       6.4494      2.00000
     13       6.7011      2.00000
     14       6.8291      2.00000
     15       7.9706      2.00000
     16      10.5374      1.40529
     17      11.2455      0.00000
     18      14.4893      0.00000
     19      14.5555      0.00000
     20      15.5433      0.00000
     21      16.3387      0.00000
     22      17.7799      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5899      2.00000
      2      -9.1427      2.00000
      3      -6.5507      2.00000
      4      -5.1232      2.00000
      5       0.2284      2.00000
      6       0.2689      2.00000
      7       0.3338      2.00000
      8       2.1036      2.00000
      9       2.8939      2.00000
     10       3.1993      2.00000
     11       3.8687      2.00000
     12       4.6844      2.00000
     13       5.5433      2.00000
     14       6.4519      2.00000
     15       9.4996      2.00000
     16       9.9717      2.00000
     17      10.2624      1.99999
     18      12.5339      0.00000
     19      13.4508      0.00000
     20      14.2405      0.00000
     21      18.2560      0.00000
     22      18.5317      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.2009      2.00000
      2      -8.2787      2.00000
      3      -6.4243      2.00000
      4      -6.2551      2.00000
      5      -2.2466      2.00000
      6      -1.6352      2.00000
      7       0.2947      2.00000
      8       2.0903      2.00000
      9       2.1688      2.00000
     10       4.2327      2.00000
     11       5.8437      2.00000
     12       6.3348      2.00000
     13       6.8959      2.00000
     14       8.1302      2.00000
     15       8.1339      2.00000
     16      10.6744      0.16021
     17      11.5289      0.00000
     18      12.2039      0.00000
     19      13.2906      0.00000
     20      15.7736      0.00000
     21      16.2654      0.00000
     22      16.9931      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4152      2.00000
      2      -9.0336      2.00000
      3      -5.6407      2.00000
      4      -4.1886      2.00000
      5      -3.8695      2.00000
      6      -3.7098      2.00000
      7      -1.4214      2.00000
      8      -0.9067      2.00000
      9       3.9968      2.00000
     10       5.7745      2.00000
     11       6.9152      2.00000
     12       7.9079      2.00000
     13       8.0593      2.00000
     14       8.8131      2.00000
     15       9.3937      2.00000
     16       9.7077      2.00000
     17      11.4545      0.00000
     18      11.4996      0.00000
     19      14.5929      0.00000
     20      15.9725      0.00000
     21      16.6399      0.00000
     22      17.5501      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0331      2.00000
      2      -8.2971      2.00000
      3      -8.0825      2.00000
      4      -4.4726      2.00000
      5      -3.5143      2.00000
      6      -2.0050      2.00000
      7      -1.4200      2.00000
      8       0.0596      2.00000
      9       3.0173      2.00000
     10       5.7921      2.00000
     11       6.1378      2.00000
     12       6.6994      2.00000
     13       6.8159      2.00000
     14       8.8846      2.00000
     15      10.3312      1.99944
     16      10.4547      1.91126
     17      10.9399      0.00000
     18      12.7067      0.00000
     19      15.9682      0.00000
     20      16.2850      0.00000
     21      16.7999      0.00000
     22      18.5596      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8675      2.00000
      2      -8.2109      2.00000
      3      -7.1979      2.00000
      4      -6.6989      2.00000
      5      -1.7221      2.00000
      6      -0.1478      2.00000
      7       0.2809      2.00000
      8       2.3352      2.00000
      9       3.0160      2.00000
     10       3.4491      2.00000
     11       3.8846      2.00000
     12       5.7509      2.00000
     13       6.7267      2.00000
     14       7.5511      2.00000
     15       7.8244      2.00000
     16      10.9926      0.00000
     17      11.5841      0.00000
     18      14.0268      0.00000
     19      14.4441      0.00000
     20      14.6229      0.00000
     21      17.2449      0.00000
     22      19.0975      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0322      2.00000
      2      -8.3906      2.00000
      3      -7.6531      2.00000
      4      -4.8741      2.00000
      5      -1.0984      2.00000
      6      -1.0509      2.00000
      7      -0.3837      2.00000
      8      -0.2145      2.00000
      9       2.0051      2.00000
     10       5.0748      2.00000
     11       5.8765      2.00000
     12       7.0571      2.00000
     13       7.3156      2.00000
     14       7.5604      2.00000
     15       8.4838      2.00000
     16       9.5197      2.00000
     17      10.2973      1.99991
     18      13.3909      0.00000
     19      14.0203      0.00000
     20      15.5299      0.00000
     21      17.8251      0.00000
     22      18.2814      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0906      2.00000
      2      -8.1610      2.00000
      3      -5.7262      2.00000
      4      -4.2648      2.00000
      5      -3.5244      2.00000
      6      -2.7495      2.00000
      7      -2.3109      2.00000
      8      -1.6098      2.00000
      9       4.2944      2.00000
     10       4.9284      2.00000
     11       6.1739      2.00000
     12       7.2184      2.00000
     13       8.4631      2.00000
     14       9.2330      2.00000
     15      10.1015      2.00000
     16      10.2005      2.00000
     17      10.6570      0.24669
     18      13.3717      0.00000
     19      15.5528      0.00000
     20      16.5191      0.00000
     21      16.7470      0.00000
     22      17.9881      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0883      2.00000
      2      -8.4328      2.00000
      3      -6.9108      2.00000
      4      -6.4670      2.00000
      5      -2.9935      2.00000
      6      -2.2561      2.00000
      7      -1.1762      2.00000
      8       1.1112      2.00000
      9       4.2393      2.00000
     10       4.4013      2.00000
     11       6.6131      2.00000
     12       6.7622      2.00000
     13       7.3669      2.00000
     14       8.1366      2.00000
     15       8.5513      2.00000
     16       9.4308      2.00000
     17      11.6499      0.00000
     18      13.4328      0.00000
     19      15.2001      0.00000
     20      16.2956      0.00000
     21      16.4484      0.00000
     22      19.0032      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8023      2.00000
      2      -8.5332      2.00000
      3      -8.1623      2.00000
      4      -7.2672      2.00000
      5      -1.6826      2.00000
      6       1.4591      2.00000
      7       1.7479      2.00000
      8       2.0867      2.00000
      9       3.1933      2.00000
     10       3.2481      2.00000
     11       3.9071      2.00000
     12       4.3432      2.00000
     13       5.7423      2.00000
     14       7.4370      2.00000
     15       8.6214      2.00000
     16       9.3931      2.00000
     17      12.7328      0.00000
     18      13.0792      0.00000
     19      13.7323      0.00000
     20      14.6479      0.00000
     21      17.3132      0.00000
     22      18.7273      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1307      2.00000
      2      -8.1895      2.00000
      3      -6.8620      2.00000
      4      -4.0846      2.00000
      5      -0.9161      2.00000
      6      -0.6852      2.00000
      7      -0.1482      2.00000
      8       1.5631      2.00000
      9       2.2443      2.00000
     10       3.2451      2.00000
     11       4.8964      2.00000
     12       5.2957      2.00000
     13       7.0137      2.00000
     14       7.2076      2.00000
     15       9.7767      2.00000
     16      10.1708      2.00000
     17      10.2151      2.00000
     18      11.4577      0.00000
     19      12.1219      0.00000
     20      15.3321      0.00000
     21      18.2527      0.00000
     22      18.6312      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7805      2.00000
      2      -8.1574      2.00000
      3      -5.9012      2.00000
      4      -4.8355      2.00000
      5      -2.7674      2.00000
      6      -1.3732      2.00000
      7      -0.2941      2.00000
      8       0.1330      2.00000
      9       1.9069      2.00000
     10       4.1153      2.00000
     11       5.0883      2.00000
     12       6.9111      2.00000
     13       7.9846      2.00000
     14       8.8705      2.00000
     15       8.9248      2.00000
     16      10.0716      2.00000
     17      10.3397      1.99913
     18      13.8256      0.00000
     19      14.1398      0.00000
     20      16.4386      0.00000
     21      16.6244      0.00000
     22      16.8251      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2564      2.00000
      2      -9.2154      2.00000
      3      -8.0532      2.00000
      4      -4.9452      2.00000
      5      -2.1953      2.00000
      6      -0.1543      2.00000
      7       1.1188      2.00000
      8       2.1156      2.00000
      9       2.5305      2.00000
     10       3.1768      2.00000
     11       4.5381      2.00000
     12       5.6759      2.00000
     13       6.6871      2.00000
     14       7.0526      2.00000
     15       7.7520      2.00000
     16      10.9158      0.00000
     17      11.7921      0.00000
     18      12.9233      0.00000
     19      14.6219      0.00000
     20      15.0113      0.00000
     21      15.5082      0.00000
     22      19.2841      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2141      2.00000
      2      -9.3027      2.00000
      3      -6.8307      2.00000
      4      -6.0004      2.00000
      5       0.5962      2.00000
      6       1.3074      2.00000
      7       1.6163      2.00000
      8       2.6292      2.00000
      9       3.0279      2.00000
     10       3.2365      2.00000
     11       4.5020      2.00000
     12       4.5436      2.00000
     13       4.8233      2.00000
     14       5.1978      2.00000
     15       6.3810      2.00000
     16      10.9302      0.00000
     17      11.1897      0.00000
     18      12.5031      0.00000
     19      12.8488      0.00000
     20      14.3246      0.00000
     21      15.8638      0.00000
     22      20.1883      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
  9.429  12.521  -0.001   0.003   0.003   0.005  -0.017  -0.011
 12.521  16.625  -0.002   0.004   0.004   0.007  -0.023  -0.015
 -0.001  -0.002  -3.631  -0.000  -0.002   7.095  -0.002   0.002
  0.003   0.004  -0.000  -3.638  -0.005  -0.002   7.106   0.006
  0.003   0.004  -0.002  -0.005  -3.626   0.002   0.006   7.089
  0.005   0.007   7.095  -0.002   0.002 -15.956   0.008  -0.001
 -0.017  -0.023  -0.002   7.106   0.006   0.008 -15.972  -0.005
 -0.011  -0.015   0.002   0.006   7.089  -0.001  -0.005 -15.949
 total augmentation occupancy for first ion, spin component:           1
  9.236  -4.336  -0.464   1.153   0.425  -0.078   0.174   0.061
 -4.336   2.200   0.315  -0.640  -0.301   0.043  -0.092  -0.032
 -0.464   0.315   1.717   0.237   0.196   0.150   0.011   0.027
  1.153  -0.640   0.237   1.973   0.288   0.013   0.171   0.023
  0.425  -0.301   0.196   0.288   1.414   0.027   0.024   0.104
 -0.078   0.043   0.150   0.013   0.027   0.016   0.001   0.003
  0.174  -0.092   0.011   0.171   0.024   0.001   0.018   0.003
  0.061  -0.032   0.027   0.023   0.104   0.003   0.003   0.010


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


    CHARGE:  cpu time    0.0416: real time    0.0416
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1005: real time    0.1005
    STRESS:  cpu time    0.2749: real time    0.2749
    FORCOR:  cpu time    0.0251: real time    0.0251
    FORHAR:  cpu time    0.0060: real time    0.0060
    MIXING:  cpu time    0.0007: real time    0.0007
    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   123.33301   123.33301   123.33301
  Ewald    -654.39134  -384.33785  -323.95059   171.34335   121.15302   123.00328
  Hartree    13.21418    66.08000    54.54097    37.37358    35.13046    16.27186
  E(xc)    -125.42026  -124.66257  -124.76166     0.54164     0.02474     0.00748
  Local     142.11170  -150.59935  -170.42780  -192.58040  -142.87338  -113.86692
  n-local   -25.60873   -26.28304   -28.91616    -0.32117    -6.23922    -6.47253
  augment    -3.22216    -3.34257    -3.72073    -0.09817    -0.08809    -0.23940
  Kinetic   558.40963   536.38966   540.05060   -17.46686    47.95731    21.53061
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      28.42603    36.57729    66.14763    -1.20802    55.06484    40.23439
  in kB    1068.40502  1374.77373  2486.18843   -45.40407  2069.63690  1512.22752
  external pressure =     1643.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.243E+02 -.369E+02 0.760E+02   -.283E+02 0.378E+02 -.848E+02   0.474E+01 -.382E+01 -.122E+01   0.593E-03 0.625E-03 0.192E-03
   -.243E+02 0.369E+02 -.760E+02   0.283E+02 -.378E+02 0.848E+02   -.474E+01 0.382E+01 0.122E+01   -.593E-03 -.625E-03 -.192E-03
   0.243E+02 -.369E+02 0.760E+02   -.283E+02 0.378E+02 -.848E+02   0.474E+01 -.382E+01 -.122E+01   0.593E-03 0.625E-03 0.192E-03
   -.243E+02 0.369E+02 -.760E+02   0.283E+02 -.378E+02 0.848E+02   -.474E+01 0.382E+01 0.122E+01   -.593E-03 -.625E-03 -.192E-03
   0.243E+02 -.369E+02 0.760E+02   -.283E+02 0.378E+02 -.848E+02   0.474E+01 -.382E+01 -.122E+01   0.593E-03 0.625E-03 0.192E-03
   -.243E+02 0.369E+02 -.760E+02   0.283E+02 -.378E+02 0.848E+02   -.474E+01 0.382E+01 0.122E+01   -.593E-03 -.625E-03 -.192E-03
   0.243E+02 -.369E+02 0.760E+02   -.283E+02 0.378E+02 -.848E+02   0.474E+01 -.382E+01 -.122E+01   0.593E-03 0.625E-03 0.192E-03
   -.243E+02 0.369E+02 -.760E+02   0.283E+02 -.378E+02 0.848E+02   -.474E+01 0.382E+01 0.122E+01   -.593E-03 -.625E-03 -.192E-03
 -----------------------------------------------------------------------------------------------
   0.780E-12 0.974E-12 -.123E-11   0.355E-14 0.000E+00 0.568E-13   0.000E+00 -.444E-15 -.444E-15   -.247E-13 0.255E-13 -.153E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.19972     -1.03345      1.55567         0.758050     -2.875104    -10.007406
      2.63599     -0.82001      2.65431        -0.758050      2.875104     10.007406
      2.70533     -0.46221     -0.81192         0.758050     -2.875104    -10.007406
      3.14160     -0.24877      0.28673        -0.758050      2.875104     10.007406
      1.44290     -2.58579      0.45703         0.758050     -2.875104    -10.007406
      1.87917     -2.37234      1.55568        -0.758050      2.875104     10.007406
      3.98328     -2.36349      1.15993         0.758050     -2.875104    -10.007406
      4.41955     -2.15005      2.25858        -0.758050      2.875104     10.007406
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.73051651 eV

  energy  without entropy=      -48.71969272  energy(sigma->0) =      -48.72510462
 
 d Force = 0.4528526E-01[ 0.436E-01, 0.469E-01]  d Energy = 0.4530603E-01-0.208E-04
 d Force =-0.1239236E+01[-0.123E+01,-0.125E+01]  d Ewald  =-0.1239363E+01 0.127E-03


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


    POTLOK:  cpu time    0.0261: real time    0.0261


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




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


    WAVPRE:  cpu time    0.0057: real time    0.0057
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0239: real time    0.0239
     LOOP+:  cpu time    3.3882: real time    3.3883


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


    POTLOK:  cpu time    0.0244: real time    0.0244
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.5647: real time    0.5647
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6525: real time    0.6525

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.8147147E-01  (-0.2351891E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8122554 magnetization 

 Broyden mixing:
  rms(total) = 0.37064E-01    rms(broyden)= 0.37036E-01
  rms(prec ) = 0.79934E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1360.26580936
  -Hartree energ DENC   =      -134.68708406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.00858934
  PAW double counting   =      4004.51353891    -4010.42430274
  entropy T*S    EENTRO =        -0.00810575
  eigenvalues    EBANDS =        35.51587262
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.81198723 eV

  energy without entropy =      -48.80388148  energy(sigma->0) =      -48.80793436


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0296: real time    0.0296
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.7176: real time    0.7177
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8097: real time    0.8098

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1770522E-03  (-0.2359904E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8125035 magnetization 

 Broyden mixing:
  rms(total) = 0.22678E-01    rms(broyden)= 0.22676E-01
  rms(prec ) = 0.46135E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9415
  1.9415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1360.26580936
  -Hartree energ DENC   =      -135.10255871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.03797169
  PAW double counting   =      4020.42712515    -4026.34988967
  entropy T*S    EENTRO =        -0.00820802
  eigenvalues    EBANDS =        35.91424492
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.81181018 eV

  energy without entropy =      -48.80360216  energy(sigma->0) =      -48.80770617


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5927: real time    0.5928
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0429: real time    0.0429
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6683: real time    0.6683

 eigenvalue-minimisations  :  1546
 total energy-change (2. order) : 0.9325288E-03  (-0.2970732E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8115972 magnetization 

 Broyden mixing:
  rms(total) = 0.43559E-02    rms(broyden)= 0.43555E-02
  rms(prec ) = 0.71281E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5722
  1.1069  2.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1360.26580936
  -Hartree energ DENC   =      -135.55919491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.07088229
  PAW double counting   =      4046.58325264    -4052.52084312
  entropy T*S    EENTRO =        -0.00832726
  eigenvalues    EBANDS =        36.35384825
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.81087765 eV

  energy without entropy =      -48.80255039  energy(sigma->0) =      -48.80671402


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0220: real time    0.0220
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4739: real time    0.4739
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5413: real time    0.5413

 eigenvalue-minimisations  :  1534
 total energy-change (2. order) :-0.1227393E-04  (-0.3115383E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8116006 magnetization 

 Broyden mixing:
  rms(total) = 0.26753E-02    rms(broyden)= 0.26753E-02
  rms(prec ) = 0.34934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7764
  1.1723  2.4985  1.6584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1360.26580936
  -Hartree energ DENC   =      -135.49484084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.06653109
  PAW double counting   =      4048.57119913    -4054.50696231
  entropy T*S    EENTRO =        -0.00830553
  eigenvalues    EBANDS =        36.29198408
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.81088993 eV

  energy without entropy =      -48.80258440  energy(sigma->0) =      -48.80673716


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4896: real time    0.4896
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5559: real time    0.5559

 eigenvalue-minimisations  :  1626
 total energy-change (2. order) :-0.2704262E-05  (-0.6544860E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8116159 magnetization 

 Broyden mixing:
  rms(total) = 0.34319E-03    rms(broyden)= 0.34318E-03
  rms(prec ) = 0.63367E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6090
  2.4446  1.7863  1.1579  1.0473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1360.26580936
  -Hartree energ DENC   =      -135.49465761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.06678342
  PAW double counting   =      4053.47625561    -4059.41196848
  entropy T*S    EENTRO =        -0.00830079
  eigenvalues    EBANDS =        36.29149076
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.81089263 eV

  energy without entropy =      -48.80259184  energy(sigma->0) =      -48.80674224


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2947: real time    0.2947
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3184: real time    0.3184

 eigenvalue-minimisations  :   716
 total energy-change (2. order) : 0.2331262E-07  (-0.4543368E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8116159 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1360.26580936
  -Hartree energ DENC   =      -135.49295809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.06667116
  PAW double counting   =      4053.66603970    -4059.60161842
  entropy T*S    EENTRO =        -0.00830015
  eigenvalues    EBANDS =        36.28976874
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.81089261 eV

  energy without entropy =      -48.80259246  energy(sigma->0) =      -48.80674253


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9527       2 -44.9527       3 -44.9527       4 -44.9527       5 -44.9527
       6 -44.9527       7 -44.9527       8 -44.9527
 
 
 
 E-fermi :  10.5720     XC(G=0): -13.5888     alpha+bet :-18.8091

 Fermi energy:        10.5720047518

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0174      2.00000
      2      -6.8815      2.00000
      3      -4.8804      2.00000
      4      -4.3584      2.00000
      5      -2.5541      2.00000
      6      -2.3775      2.00000
      7      -1.5742      2.00000
      8       2.4005      2.00000
      9       2.4335      2.00000
     10       5.7076      2.00000
     11       5.8534      2.00000
     12       6.3084      2.00000
     13       7.7059      2.00000
     14       8.1674      2.00000
     15       9.3167      2.00000
     16       9.4493      2.00000
     17       9.9684      2.00000
     18      10.4318      1.95265
     19      10.5430      1.31783
     20      10.7642      0.00656
     21      16.7813      0.00000
     22      16.9946      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8371      2.00000
      2      -7.9180      2.00000
      3      -7.4346      2.00000
      4      -4.6574      2.00000
      5      -2.0388      2.00000
      6      -0.9638      2.00000
      7       0.1422      2.00000
      8       2.2504      2.00000
      9       3.6734      2.00000
     10       4.2363      2.00000
     11       5.5805      2.00000
     12       5.7579      2.00000
     13       6.2688      2.00000
     14       6.5951      2.00000
     15       8.4339      2.00000
     16       9.7253      2.00000
     17      11.2852      0.00000
     18      11.9319      0.00000
     19      12.4627      0.00000
     20      12.4930      0.00000
     21      16.8351      0.00000
     22      17.0850      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5260      2.00000
      2      -8.5259      2.00000
      3      -7.3655      2.00000
      4      -5.2402      2.00000
      5      -1.4626      2.00000
      6       0.4513      2.00000
      7       1.9544      2.00000
      8       2.2041      2.00000
      9       2.8476      2.00000
     10       3.0760      2.00000
     11       3.8708      2.00000
     12       4.6764      2.00000
     13       5.9899      2.00000
     14       7.0920      2.00000
     15       7.5875      2.00000
     16      10.2923      1.99992
     17      10.4932      1.73519
     18      13.3742      0.00000
     19      14.0444      0.00000
     20      14.6228      0.00000
     21      16.0508      0.00000
     22      16.9190      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9194      2.00000
      2      -6.4780      2.00000
      3      -5.9820      2.00000
      4      -5.5276      2.00000
      5      -0.8928      2.00000
      6      -0.8450      2.00000
      7      -0.3951      2.00000
      8       0.9796      2.00000
      9       2.3183      2.00000
     10       3.4520      2.00000
     11       5.5455      2.00000
     12       6.7721      2.00000
     13       6.9034      2.00000
     14       7.3608      2.00000
     15       7.9549      2.00000
     16       9.7411      2.00000
     17      11.2849      0.00000
     18      11.8004      0.00000
     19      11.8503      0.00000
     20      12.0572      0.00000
     21      16.3085      0.00000
     22      17.6474      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8285      2.00000
      2      -9.0768      2.00000
      3      -4.5837      2.00000
      4      -4.0974      2.00000
      5      -3.2682      2.00000
      6      -2.0920      2.00000
      7      -1.0620      2.00000
      8       2.6411      2.00000
      9       3.0337      2.00000
     10       4.6180      2.00000
     11       5.3071      2.00000
     12       5.7794      2.00000
     13       6.6150      2.00000
     14       6.9689      2.00000
     15       8.5277      2.00000
     16       9.1673      2.00000
     17      12.0270      0.00000
     18      12.1363      0.00000
     19      13.3862      0.00000
     20      13.9656      0.00000
     21      16.6825      0.00000
     22      17.3525      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4662      2.00000
      2      -8.9933      2.00000
      3      -7.7012      2.00000
      4      -4.6478      2.00000
      5      -2.3022      2.00000
      6      -1.1037      2.00000
      7       0.0101      2.00000
      8       0.6787      2.00000
      9       3.1759      2.00000
     10       3.4664      2.00000
     11       4.4645      2.00000
     12       6.1478      2.00000
     13       7.3738      2.00000
     14       7.8465      2.00000
     15       8.1876      2.00000
     16      10.9251      0.00000
     17      12.2410      0.00000
     18      13.5602      0.00000
     19      14.4249      0.00000
     20      14.8013      0.00000
     21      16.2837      0.00000
     22      17.0600      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9625      2.00000
      2      -7.9477      2.00000
      3      -7.3410      2.00000
      4      -6.3907      2.00000
      5      -2.2455      2.00000
      6      -0.1644      2.00000
      7       1.2971      2.00000
      8       1.6135      2.00000
      9       2.8617      2.00000
     10       2.9233      2.00000
     11       3.7977      2.00000
     12       4.2589      2.00000
     13       5.2473      2.00000
     14       8.0904      2.00000
     15      10.5202      1.53627
     16      11.0160      0.00000
     17      11.6216      0.00000
     18      13.9372      0.00000
     19      15.5983      0.00000
     20      15.7207      0.00000
     21      16.6831      0.00000
     22      17.9899      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0233      2.00000
      2      -8.1256      2.00000
      3      -6.1483      2.00000
      4      -5.3624      2.00000
      5      -1.2916      2.00000
      6      -0.5130      2.00000
      7       0.7172      2.00000
      8       0.7182      2.00000
      9       2.3379      2.00000
     10       3.3063      2.00000
     11       3.3089      2.00000
     12       6.5763      2.00000
     13       6.7469      2.00000
     14       7.3212      2.00000
     15       7.7894      2.00000
     16      10.7407      0.01708
     17      11.4137      0.00000
     18      13.5246      0.00000
     19      14.1923      0.00000
     20      14.6595      0.00000
     21      16.5284      0.00000
     22      17.6011      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0568      2.00000
      2      -8.7327      2.00000
      3      -4.9214      2.00000
      4      -3.4126      2.00000
      5      -3.3670      2.00000
      6      -2.3011      2.00000
      7       0.4461      2.00000
      8       0.7687      2.00000
      9       2.9403      2.00000
     10       3.4919      2.00000
     11       3.9704      2.00000
     12       5.5525      2.00000
     13       7.9246      2.00000
     14       8.7736      2.00000
     15       8.9480      2.00000
     16       9.1077      2.00000
     17      11.3482      0.00000
     18      11.6789      0.00000
     19      13.9537      0.00000
     20      15.2230      0.00000
     21      17.2293      0.00000
     22      18.2449      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5274      2.00000
      2      -7.6365      2.00000
      3      -6.6531      2.00000
      4      -5.7689      2.00000
      5      -1.9938      2.00000
      6      -0.9885      2.00000
      7      -0.5242      2.00000
      8       0.5597      2.00000
      9       1.5783      2.00000
     10       3.7291      2.00000
     11       4.4200      2.00000
     12       6.4478      2.00000
     13       6.5787      2.00000
     14       7.5684      2.00000
     15      10.3381      1.99906
     16      11.2487      0.00000
     17      12.8304      0.00000
     18      12.8836      0.00000
     19      15.5666      0.00000
     20      15.6413      0.00000
     21      15.8062      0.00000
     22      19.0074      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8247      2.00000
      2      -8.4714      2.00000
      3      -8.4156      2.00000
      4      -6.7608      2.00000
      5      -0.6902      2.00000
      6       0.0966      2.00000
      7       0.1820      2.00000
      8       2.5486      2.00000
      9       2.7855      2.00000
     10       3.5191      2.00000
     11       3.5510      2.00000
     12       4.5074      2.00000
     13       5.6751      2.00000
     14       7.0334      2.00000
     15       8.2845      2.00000
     16      10.7069      0.05636
     17      13.2380      0.00000
     18      14.2890      0.00000
     19      14.7278      0.00000
     20      14.9967      0.00000
     21      16.0012      0.00000
     22      18.6390      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3468      2.00000
      2      -9.1154      2.00000
      3      -6.1617      2.00000
      4      -6.0539      2.00000
      5      -0.7221      2.00000
      6      -0.2940      2.00000
      7       1.1872      2.00000
      8       1.9862      2.00000
      9       2.8286      2.00000
     10       3.8388      2.00000
     11       4.4895      2.00000
     12       5.2584      2.00000
     13       5.3357      2.00000
     14       6.2237      2.00000
     15       8.5419      2.00000
     16       9.5276      2.00000
     17      11.1753      0.00000
     18      12.2060      0.00000
     19      12.6572      0.00000
     20      14.7996      0.00000
     21      17.6239      0.00000
     22      19.4501      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0951      2.00000
      2      -6.6345      2.00000
      3      -5.2156      2.00000
      4      -3.6777      2.00000
      5      -2.7900      2.00000
      6      -2.4672      2.00000
      7      -0.9681      2.00000
      8       1.5899      2.00000
      9       2.3022      2.00000
     10       3.6246      2.00000
     11       5.6338      2.00000
     12       7.1376      2.00000
     13       8.1206      2.00000
     14       8.2556      2.00000
     15       8.9683      2.00000
     16       9.1009      2.00000
     17       9.6211      2.00000
     18      10.6491      0.27583
     19      12.0260      0.00000
     20      13.2433      0.00000
     21      17.2376      0.00000
     22      17.9131      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2131      2.00000
      2      -7.1860      2.00000
      3      -6.8484      2.00000
      4      -5.3729      2.00000
      5      -1.9284      2.00000
      6      -0.0508      2.00000
      7       0.8276      2.00000
      8       1.0219      2.00000
      9       1.2108      2.00000
     10       2.4520      2.00000
     11       5.7071      2.00000
     12       6.8509      2.00000
     13       7.1805      2.00000
     14       8.0642      2.00000
     15       8.6984      2.00000
     16       9.1376      2.00000
     17      11.2700      0.00000
     18      11.6548      0.00000
     19      13.5126      0.00000
     20      14.5843      0.00000
     21      15.6579      0.00000
     22      18.3554      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0008      2.00000
      2      -9.1184      2.00000
      3      -7.0814      2.00000
      4      -6.3612      2.00000
      5      -0.4315      2.00000
      6       1.3107      2.00000
      7       1.8489      2.00000
      8       2.4036      2.00000
      9       3.1786      2.00000
     10       3.6137      2.00000
     11       3.8419      2.00000
     12       4.7183      2.00000
     13       5.4223      2.00000
     14       6.2732      2.00000
     15       7.1608      2.00000
     16       8.6630      2.00000
     17      11.6908      0.00000
     18      13.3563      0.00000
     19      13.3592      0.00000
     20      13.7933      0.00000
     21      15.6082      0.00000
     22      18.5559      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6849      2.00000
      2      -6.7072      2.00000
      3      -6.5744      2.00000
      4      -6.0502      2.00000
      5      -0.4712      2.00000
      6      -0.4298      2.00000
      7      -0.1790      2.00000
      8       2.7157      2.00000
      9       2.8850      2.00000
     10       4.4384      2.00000
     11       5.3645      2.00000
     12       6.3350      2.00000
     13       6.7060      2.00000
     14       6.8632      2.00000
     15       7.6959      2.00000
     16       8.7508      2.00000
     17       9.4983      2.00000
     18       9.6858      2.00000
     19      10.8877      0.00001
     20      13.0546      0.00000
     21      17.1809      0.00000
     22      18.3200      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.2004      2.00000
      2      -7.7410      2.00000
      3      -6.9442      2.00000
      4      -4.6601      2.00000
      5      -1.5748      2.00000
      6      -1.1950      2.00000
      7       0.4711      2.00000
      8       2.4008      2.00000
      9       3.0856      2.00000
     10       3.2111      2.00000
     11       4.7634      2.00000
     12       5.7170      2.00000
     13       6.3754      2.00000
     14       6.9498      2.00000
     15       7.2365      2.00000
     16      11.1874      0.00000
     17      11.5209      0.00000
     18      12.9434      0.00000
     19      12.9449      0.00000
     20      13.1687      0.00000
     21      15.4119      0.00000
     22      18.0882      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5492      2.00000
      2      -8.5266      2.00000
      3      -5.6734      2.00000
      4      -5.2397      2.00000
      5      -2.5644      2.00000
      6      -1.9532      2.00000
      7      -1.4398      2.00000
      8       2.4662      2.00000
      9       3.7581      2.00000
     10       3.8724      2.00000
     11       4.2642      2.00000
     12       5.6213      2.00000
     13       8.1822      2.00000
     14       8.5729      2.00000
     15       8.6523      2.00000
     16       9.2222      2.00000
     17      11.8665      0.00000
     18      13.6497      0.00000
     19      14.1973      0.00000
     20      14.6356      0.00000
     21      15.3084      0.00000
     22      17.0790      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.3688      2.00000
      2      -8.8150      2.00000
      3      -8.7090      2.00000
      4      -3.6759      2.00000
      5      -1.4284      2.00000
      6      -1.1893      2.00000
      7      -0.0255      2.00000
      8       0.4727      2.00000
      9       2.4184      2.00000
     10       3.7429      2.00000
     11       5.7336      2.00000
     12       6.2763      2.00000
     13       6.6672      2.00000
     14       6.8363      2.00000
     15       7.9901      2.00000
     16      10.5522      1.22073
     17      11.2280      0.00000
     18      14.5356      0.00000
     19      14.6225      0.00000
     20      15.7026      0.00000
     21      16.4743      0.00000
     22      17.8027      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5924      2.00000
      2      -9.1472      2.00000
      3      -6.5638      2.00000
      4      -5.1374      2.00000
      5       0.2139      2.00000
      6       0.2418      2.00000
      7       0.2689      2.00000
      8       2.1384      2.00000
      9       2.8104      2.00000
     10       3.2138      2.00000
     11       3.8380      2.00000
     12       4.6702      2.00000
     13       5.4863      2.00000
     14       6.2863      2.00000
     15       9.5447      2.00000
     16       9.8980      2.00000
     17      10.2313      2.00000
     18      12.6419      0.00000
     19      13.5491      0.00000
     20      14.3162      0.00000
     21      18.4954      0.00000
     22      18.5299      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.2047      2.00000
      2      -8.2774      2.00000
      3      -6.4389      2.00000
      4      -6.2685      2.00000
      5      -2.3144      2.00000
      6      -1.6248      2.00000
      7       0.2827      2.00000
      8       2.0136      2.00000
      9       2.1809      2.00000
     10       4.2363      2.00000
     11       5.8560      2.00000
     12       6.2778      2.00000
     13       6.7572      2.00000
     14       8.0077      2.00000
     15       8.0846      2.00000
     16      10.7717      0.00474
     17      11.4425      0.00000
     18      12.3208      0.00000
     19      13.3751      0.00000
     20      15.8057      0.00000
     21      16.3601      0.00000
     22      17.0138      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4230      2.00000
      2      -9.0259      2.00000
      3      -5.6639      2.00000
      4      -4.1674      2.00000
      5      -3.9252      2.00000
      6      -3.7753      2.00000
      7      -1.3801      2.00000
      8      -0.8853      2.00000
      9       3.8490      2.00000
     10       5.6240      2.00000
     11       7.0176      2.00000
     12       7.8196      2.00000
     13       7.8825      2.00000
     14       8.7867      2.00000
     15       9.4377      2.00000
     16       9.7691      2.00000
     17      11.4288      0.00000
     18      11.5611      0.00000
     19      14.6006      0.00000
     20      16.1350      0.00000
     21      16.6323      0.00000
     22      17.6160      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0268      2.00000
      2      -8.3014      2.00000
      3      -8.0973      2.00000
      4      -4.5070      2.00000
      5      -3.5784      2.00000
      6      -1.9720      2.00000
      7      -1.4170      2.00000
      8       0.0764      2.00000
      9       2.9184      2.00000
     10       5.6511      2.00000
     11       6.1850      2.00000
     12       6.6799      2.00000
     13       6.7120      2.00000
     14       8.7967      2.00000
     15      10.2720      1.99998
     16      10.4682      1.85801
     17      10.8787      0.00001
     18      12.8160      0.00000
     19      16.0162      0.00000
     20      16.3122      0.00000
     21      17.0348      0.00000
     22      18.6299      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8704      2.00000
      2      -8.2124      2.00000
      3      -7.2124      2.00000
      4      -6.7095      2.00000
      5      -1.7852      2.00000
      6      -0.1061      2.00000
      7       0.2045      2.00000
      8       2.3337      2.00000
      9       2.9929      2.00000
     10       3.4612      2.00000
     11       3.8702      2.00000
     12       5.6912      2.00000
     13       6.7147      2.00000
     14       7.4667      2.00000
     15       7.6525      2.00000
     16      11.0054      0.00000
     17      11.4833      0.00000
     18      14.1077      0.00000
     19      14.5777      0.00000
     20      14.8251      0.00000
     21      17.2411      0.00000
     22      19.0698      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0334      2.00000
      2      -8.4010      2.00000
      3      -7.6621      2.00000
      4      -4.8892      2.00000
      5      -1.1586      2.00000
      6      -1.0369      2.00000
      7      -0.3531      2.00000
      8      -0.2452      2.00000
      9       1.9421      2.00000
     10       4.9307      2.00000
     11       5.7430      2.00000
     12       7.0402      2.00000
     13       7.3323      2.00000
     14       7.5492      2.00000
     15       8.5572      2.00000
     16       9.4810      2.00000
     17      10.2039      2.00000
     18      13.5350      0.00000
     19      14.0965      0.00000
     20      15.7669      0.00000
     21      17.7159      0.00000
     22      18.3593      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0872      2.00000
      2      -8.1768      2.00000
      3      -5.7552      2.00000
      4      -4.2359      2.00000
      5      -3.5868      2.00000
      6      -2.8110      2.00000
      7      -2.2770      2.00000
      8      -1.5636      2.00000
      9       4.1438      2.00000
     10       4.7893      2.00000
     11       6.0147      2.00000
     12       7.3572      2.00000
     13       8.4414      2.00000
     14       9.2646      2.00000
     15      10.0212      2.00000
     16      10.0891      2.00000
     17      10.7146      0.04374
     18      13.4875      0.00000
     19      15.5966      0.00000
     20      16.5764      0.00000
     21      17.0334      0.00000
     22      17.9336      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0820      2.00000
      2      -8.4447      2.00000
      3      -6.9184      2.00000
      4      -6.4850      2.00000
      5      -3.0624      2.00000
      6      -2.2554      2.00000
      7      -1.1474      2.00000
      8       1.1204      2.00000
      9       4.1211      2.00000
     10       4.2861      2.00000
     11       6.5725      2.00000
     12       6.7640      2.00000
     13       7.2355      2.00000
     14       8.1759      2.00000
     15       8.5815      2.00000
     16       9.3544      2.00000
     17      11.5789      0.00000
     18      13.5574      0.00000
     19      15.2406      0.00000
     20      16.5166      0.00000
     21      16.5657      0.00000
     22      18.9217      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8096      2.00000
      2      -8.5412      2.00000
      3      -8.1687      2.00000
      4      -7.2642      2.00000
      5      -1.7622      2.00000
      6       1.3963      2.00000
      7       1.7259      2.00000
      8       2.1306      2.00000
      9       3.1967      2.00000
     10       3.2326      2.00000
     11       3.9120      2.00000
     12       4.3284      2.00000
     13       5.6603      2.00000
     14       7.2335      2.00000
     15       8.5616      2.00000
     16       9.3357      2.00000
     17      12.8512      0.00000
     18      13.2053      0.00000
     19      13.8006      0.00000
     20      14.7946      0.00000
     21      17.3378      0.00000
     22      18.6246      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1320      2.00000
      2      -8.1985      2.00000
      3      -6.8765      2.00000
      4      -4.1026      2.00000
      5      -0.9288      2.00000
      6      -0.6474      2.00000
      7      -0.1309      2.00000
      8       1.4968      2.00000
      9       2.1253      2.00000
     10       3.1501      2.00000
     11       4.7381      2.00000
     12       5.3204      2.00000
     13       7.0218      2.00000
     14       7.1847      2.00000
     15       9.6870      2.00000
     16      10.2163      2.00000
     17      10.2371      2.00000
     18      11.5472      0.00000
     19      12.1891      0.00000
     20      15.5042      0.00000
     21      18.3045      0.00000
     22      18.7555      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7800      2.00000
      2      -8.1656      2.00000
      3      -5.9240      2.00000
      4      -4.8605      2.00000
      5      -2.7449      2.00000
      6      -1.3610      2.00000
      7      -0.2673      2.00000
      8       0.0624      2.00000
      9       1.8124      2.00000
     10       3.9728      2.00000
     11       4.9185      2.00000
     12       6.8883      2.00000
     13       8.1004      2.00000
     14       8.8634      2.00000
     15       8.9067      2.00000
     16      10.0355      2.00000
     17      10.4147      1.97388
     18      13.9344      0.00000
     19      14.2238      0.00000
     20      16.5975      0.00000
     21      16.7226      0.00000
     22      16.7591      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2555      2.00000
      2      -9.2202      2.00000
      3      -8.0627      2.00000
      4      -4.9659      2.00000
      5      -2.1900      2.00000
      6      -0.2366      2.00000
      7       1.1280      2.00000
      8       2.0927      2.00000
      9       2.4917      2.00000
     10       3.0714      2.00000
     11       4.5537      2.00000
     12       5.5180      2.00000
     13       6.7265      2.00000
     14       7.0244      2.00000
     15       7.7217      2.00000
     16      10.7888      0.00217
     17      11.9773      0.00000
     18      12.9831      0.00000
     19      14.6836      0.00000
     20      15.1171      0.00000
     21      15.6382      0.00000
     22      19.2887      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2182      2.00000
      2      -9.3080      2.00000
      3      -6.8330      2.00000
      4      -6.0143      2.00000
      5       0.4948      2.00000
      6       1.2418      2.00000
      7       1.6441      2.00000
      8       2.6380      2.00000
      9       3.0666      2.00000
     10       3.2209      2.00000
     11       4.4233      2.00000
     12       4.4542      2.00000
     13       4.7337      2.00000
     14       5.1636      2.00000
     15       6.3788      2.00000
     16      11.0158      0.00000
     17      11.0506      0.00000
     18      12.5894      0.00000
     19      12.9126      0.00000
     20      14.4175      0.00000
     21      16.0840      0.00000
     22      20.2903      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
  9.430  12.522  -0.001   0.003   0.003   0.005  -0.018  -0.012
 12.522  16.626  -0.002   0.004   0.005   0.006  -0.024  -0.015
 -0.001  -0.002  -3.630  -0.001  -0.002   7.093  -0.001   0.003
  0.003   0.004  -0.001  -3.639  -0.005  -0.001   7.106   0.006
  0.003   0.005  -0.002  -0.005  -3.625   0.003   0.006   7.086
  0.005   0.006   7.093  -0.001   0.003 -15.951   0.007  -0.002
 -0.018  -0.024  -0.001   7.106   0.006   0.007 -15.970  -0.006
 -0.012  -0.015   0.003   0.006   7.086  -0.002  -0.006 -15.942
 total augmentation occupancy for first ion, spin component:           1
  9.315  -4.376  -0.431   1.179   0.408  -0.073   0.178   0.058
 -4.376   2.214   0.296  -0.651  -0.289   0.041  -0.093  -0.031
 -0.431   0.296   1.710   0.238   0.193   0.150   0.011   0.027
  1.179  -0.651   0.238   2.001   0.279   0.013   0.174   0.022
  0.408  -0.289   0.193   0.279   1.426   0.028   0.022   0.104
 -0.073   0.041   0.150   0.013   0.028   0.016   0.001   0.004
  0.178  -0.093   0.011   0.174   0.022   0.001   0.019   0.003
  0.058  -0.031   0.027   0.022   0.104   0.004   0.003   0.010


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


    CHARGE:  cpu time    0.0417: real time    0.0417
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1131: real time    0.1131
    STRESS:  cpu time    0.2657: real time    0.2658
    FORCOR:  cpu time    0.0259: real time    0.0259
    FORHAR:  cpu time    0.0061: real time    0.0061
    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   123.33301   123.33301   123.33301
  Ewald    -662.49294  -390.03577  -307.73939   176.48002   120.33833   117.81893
  Hartree    12.04611    66.21544    57.23278    38.56501    34.74423    15.36550
  E(xc)    -125.60701  -124.80598  -124.86753     0.56514     0.02048    -0.00994
  Local     149.77119  -146.26984  -185.21487  -198.06919  -141.20723  -107.82752
  n-local   -26.75755   -26.82660   -29.71099    -0.14681    -6.37818    -6.50521
  augment    -3.25796    -3.38724    -3.83119    -0.10682    -0.09841    -0.25287
  Kinetic   562.91855   536.22865   539.10039   -19.63434    48.40193    22.58016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      29.95340    34.45167    68.30221    -2.34699    55.82116    41.16904
  in kB    1125.81209  1294.88148  2567.16937   -88.21265  2098.06337  1547.35692
  external pressure =     1662.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.232E+02 -.351E+02 0.775E+02   -.273E+02 0.357E+02 -.867E+02   0.465E+01 -.384E+01 -.154E+01   0.288E-03 0.473E-03 -.208E-03
   -.232E+02 0.351E+02 -.775E+02   0.273E+02 -.357E+02 0.867E+02   -.465E+01 0.384E+01 0.154E+01   -.288E-03 -.473E-03 0.208E-03
   0.232E+02 -.351E+02 0.775E+02   -.273E+02 0.357E+02 -.867E+02   0.465E+01 -.384E+01 -.154E+01   0.288E-03 0.473E-03 -.208E-03
   -.232E+02 0.351E+02 -.775E+02   0.273E+02 -.357E+02 0.867E+02   -.465E+01 0.384E+01 0.154E+01   -.288E-03 -.473E-03 0.208E-03
   0.232E+02 -.351E+02 0.775E+02   -.273E+02 0.357E+02 -.867E+02   0.465E+01 -.384E+01 -.154E+01   0.288E-03 0.473E-03 -.208E-03
   -.232E+02 0.351E+02 -.775E+02   0.273E+02 -.357E+02 0.867E+02   -.465E+01 0.384E+01 0.154E+01   -.288E-03 -.473E-03 0.208E-03
   0.232E+02 -.351E+02 0.775E+02   -.273E+02 0.357E+02 -.867E+02   0.465E+01 -.384E+01 -.154E+01   0.288E-03 0.473E-03 -.208E-03
   -.232E+02 0.351E+02 -.775E+02   0.273E+02 -.357E+02 0.867E+02   -.465E+01 0.384E+01 0.154E+01   -.288E-03 -.473E-03 0.208E-03
 -----------------------------------------------------------------------------------------------
   0.812E-12 -.193E-12 0.274E-13   -.107E-13 -.711E-14 0.000E+00   -.888E-15 0.888E-15 0.444E-15   -.497E-14 0.110E-13 -.100E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.21152     -1.03330      1.55542         0.586303     -3.222680    -10.805235
      2.62418     -0.82017      2.65455        -0.586303      3.222680     10.805235
      2.71713     -0.46206     -0.81216         0.586303     -3.222680    -10.805235
      3.12979     -0.24893      0.28697        -0.586303      3.222680     10.805235
      1.45471     -2.58563      0.45679         0.586303     -3.222680    -10.805235
      1.86737     -2.37250      1.55592        -0.586303      3.222680     10.805235
      3.99508     -2.36334      1.15969         0.586303     -3.222680    -10.805235
      4.40774     -2.15021      2.25882        -0.586303      3.222680     10.805235
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.81089261 eV

  energy  without entropy=      -48.80259246  energy(sigma->0) =      -48.80674253
 
 d Force = 0.7974232E-01[ 0.722E-01, 0.873E-01]  d Energy = 0.8037610E-01-0.634E-03
 d Force =-0.2410725E+01[-0.236E+01,-0.246E+01]  d Ewald  =-0.2411728E+01 0.100E-02


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


    POTLOK:  cpu time    0.0267: real time    0.0267


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




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


    WAVPRE:  cpu time    0.0057: real time    0.0057
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0246: real time    0.0246
     LOOP+:  cpu time    4.0621: real time    4.0622


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


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.5686: real time    0.5686
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6562: real time    0.6562

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.1077728E+00  (-0.9369445E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8333821 magnetization 

 Broyden mixing:
  rms(total) = 0.70334E-01    rms(broyden)= 0.70278E-01
  rms(prec ) = 0.15072E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1355.75227520
  -Hartree energ DENC   =      -137.04237407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.17478114
  PAW double counting   =      4053.81934618    -4059.75489062
  entropy T*S    EENTRO =        -0.00811409
  eigenvalues    EBANDS =        33.10954737
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.91866547 eV

  energy without entropy =      -48.91055138  energy(sigma->0) =      -48.91460843


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7089: real time    0.7090
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8014: real time    0.8014

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.8342277E-04  (-0.9074435E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8343185 magnetization 

 Broyden mixing:
  rms(total) = 0.43780E-01    rms(broyden)= 0.43777E-01
  rms(prec ) = 0.89187E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9862
  1.9862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1355.75227520
  -Hartree energ DENC   =      -137.78364563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.22844106
  PAW double counting   =      4084.46357128    -4090.42058350
  entropy T*S    EENTRO =        -0.00875700
  eigenvalues    EBANDS =        33.81918628
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.91874889 eV

  energy without entropy =      -48.90999189  energy(sigma->0) =      -48.91437039


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0297: real time    0.0297
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.5733: real time    0.5733
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0437: real time    0.0437
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6508: real time    0.6508

 eigenvalue-minimisations  :  1548
 total energy-change (2. order) : 0.3475296E-02  (-0.1168181E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8322414 magnetization 

 Broyden mixing:
  rms(total) = 0.86721E-02    rms(broyden)= 0.86711E-02
  rms(prec ) = 0.15570E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5638
  1.0615  2.0661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1355.75227520
  -Hartree energ DENC   =      -138.69904332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.29607581
  PAW double counting   =      4133.65143622    -4139.63911584
  entropy T*S    EENTRO =        -0.00947629
  eigenvalues    EBANDS =        34.70181121
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.91527360 eV

  energy without entropy =      -48.90579730  energy(sigma->0) =      -48.91053545


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0216: real time    0.0216
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4664: real time    0.4664
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5330: real time    0.5330

 eigenvalue-minimisations  :  1578
 total energy-change (2. order) :-0.6677880E-05  (-0.1226016E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8323556 magnetization 

 Broyden mixing:
  rms(total) = 0.52627E-02    rms(broyden)= 0.52626E-02
  rms(prec ) = 0.69814E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7151
  2.4144  1.2018  1.5292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1355.75227520
  -Hartree energ DENC   =      -138.55147003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.28577196
  PAW double counting   =      4135.84049454    -4141.82352606
  entropy T*S    EENTRO =        -0.00936480
  eigenvalues    EBANDS =        34.55977550
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.91528027 eV

  energy without entropy =      -48.90591547  energy(sigma->0) =      -48.91059787


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4690: real time    0.4691
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5347: real time    0.5347

 eigenvalue-minimisations  :  1612
 total energy-change (2. order) :-0.9382366E-05  (-0.2767355E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8323978 magnetization 

 Broyden mixing:
  rms(total) = 0.87857E-03    rms(broyden)= 0.87855E-03
  rms(prec ) = 0.14377E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5969
  2.4239  1.7868  1.0885  1.0885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1355.75227520
  -Hartree energ DENC   =      -138.54899080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.28611545
  PAW double counting   =      4144.25463575    -4150.23734843
  entropy T*S    EENTRO =        -0.00935124
  eigenvalues    EBANDS =        34.55661100
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.91528966 eV

  energy without entropy =      -48.90593841  energy(sigma->0) =      -48.91061403


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3718: real time    0.3718
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3954: real time    0.3954

 eigenvalue-minimisations  :  1126
 total energy-change (2. order) :-0.1611388E-06  (-0.1992205E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8323978 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1355.75227520
  -Hartree energ DENC   =      -138.54462682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.28583513
  PAW double counting   =      4145.10252364    -4151.08489144
  entropy T*S    EENTRO =        -0.00934522
  eigenvalues    EBANDS =        34.55217627
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.91528982 eV

  energy without entropy =      -48.90594460  energy(sigma->0) =      -48.91061721


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9443       2 -44.9443       3 -44.9443       4 -44.9443       5 -44.9443
       6 -44.9443       7 -44.9443       8 -44.9443
 
 
 
 E-fermi :  10.5711     XC(G=0): -13.5652     alpha+bet :-18.8091

 Fermi energy:        10.5710595852

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0181      2.00000
      2      -6.8902      2.00000
      3      -4.9668      2.00000
      4      -4.3868      2.00000
      5      -2.5388      2.00000
      6      -2.2712      2.00000
      7      -1.7125      2.00000
      8       2.1883      2.00000
      9       2.4250      2.00000
     10       5.4759      2.00000
     11       5.6766      2.00000
     12       6.1842      2.00000
     13       7.4561      2.00000
     14       8.1639      2.00000
     15       9.4213      2.00000
     16       9.6135      2.00000
     17      10.0460      2.00000
     18      10.5830      0.86634
     19      10.6749      0.14187
     20      10.9474      0.00000
     21      16.8346      0.00000
     22      16.9712      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8401      2.00000
      2      -7.9225      2.00000
      3      -7.4328      2.00000
      4      -4.7217      2.00000
      5      -2.1878      2.00000
      6      -0.8906      2.00000
      7       0.1422      2.00000
      8       2.0082      2.00000
      9       3.6406      2.00000
     10       4.2797      2.00000
     11       5.4866      2.00000
     12       5.6764      2.00000
     13       6.2677      2.00000
     14       6.2918      2.00000
     15       8.4960      2.00000
     16       9.4277      2.00000
     17      11.7586      0.00000
     18      12.0503      0.00000
     19      12.5769      0.00000
     20      12.6285      0.00000
     21      16.9397      0.00000
     22      16.9486      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5271      2.00000
      2      -8.5346      2.00000
      3      -7.3696      2.00000
      4      -5.2790      2.00000
      5      -1.5974      2.00000
      6       0.3032      2.00000
      7       1.9971      2.00000
      8       2.3108      2.00000
      9       2.8370      2.00000
     10       3.0332      2.00000
     11       3.8052      2.00000
     12       4.5430      2.00000
     13       5.8093      2.00000
     14       6.8753      2.00000
     15       7.6351      2.00000
     16      10.2166      2.00000
     17      10.3819      1.99253
     18      13.6580      0.00000
     19      14.2788      0.00000
     20      14.7840      0.00000
     21      16.1603      0.00000
     22      17.3492      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9197      2.00000
      2      -6.5038      2.00000
      3      -6.0097      2.00000
      4      -5.5494      2.00000
      5      -0.9827      2.00000
      6      -0.8096      2.00000
      7      -0.3748      2.00000
      8       0.7980      2.00000
      9       2.2886      2.00000
     10       3.4411      2.00000
     11       5.2626      2.00000
     12       6.4505      2.00000
     13       6.8834      2.00000
     14       7.4457      2.00000
     15       8.0755      2.00000
     16       9.5000      2.00000
     17      11.3829      0.00000
     18      11.9773      0.00000
     19      12.0158      0.00000
     20      12.1507      0.00000
     21      16.4904      0.00000
     22      17.4239      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8340      2.00000
      2      -9.0814      2.00000
      3      -4.6353      2.00000
      4      -4.1993      2.00000
      5      -3.2175      2.00000
      6      -1.9817      2.00000
      7      -1.1976      2.00000
      8       2.4159      2.00000
      9       3.0147      2.00000
     10       4.3651      2.00000
     11       5.3088      2.00000
     12       5.5118      2.00000
     13       6.6613      2.00000
     14       7.0432      2.00000
     15       8.5393      2.00000
     16       9.2735      2.00000
     17      12.0353      0.00000
     18      12.2826      0.00000
     19      13.6046      0.00000
     20      13.9983      0.00000
     21      16.7310      0.00000
     22      17.3572      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4791      2.00000
      2      -8.9882      2.00000
      3      -7.7027      2.00000
      4      -4.7181      2.00000
      5      -2.4413      2.00000
      6      -1.1191      2.00000
      7       0.0899      2.00000
      8       0.7129      2.00000
      9       3.2159      2.00000
     10       3.2828      2.00000
     11       4.1960      2.00000
     12       6.1561      2.00000
     13       7.0636      2.00000
     14       7.7823      2.00000
     15       8.1854      2.00000
     16      10.8696      0.00002
     17      12.3310      0.00000
     18      13.9113      0.00000
     19      14.6668      0.00000
     20      15.0264      0.00000
     21      16.2003      0.00000
     22      17.0729      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9625      2.00000
      2      -7.9397      2.00000
      3      -7.3679      2.00000
      4      -6.4302      2.00000
      5      -2.3922      2.00000
      6      -0.0958      2.00000
      7       1.3507      2.00000
      8       1.4819      2.00000
      9       2.8544      2.00000
     10       2.8726      2.00000
     11       3.7716      2.00000
     12       4.2479      2.00000
     13       5.0854      2.00000
     14       7.6473      2.00000
     15      10.4001      1.98439
     16      10.9861      0.00000
     17      11.7102      0.00000
     18      14.2340      0.00000
     19      15.9173      0.00000
     20      16.0119      0.00000
     21      16.7930      0.00000
     22      17.9580      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0250      2.00000
      2      -8.1439      2.00000
      3      -6.1592      2.00000
      4      -5.4023      2.00000
      5      -1.3581      2.00000
      6      -0.4511      2.00000
      7       0.6104      2.00000
      8       0.6405      2.00000
      9       2.3546      2.00000
     10       3.0879      2.00000
     11       3.3000      2.00000
     12       6.4026      2.00000
     13       6.6852      2.00000
     14       7.2450      2.00000
     15       7.7418      2.00000
     16      10.8563      0.00005
     17      11.4696      0.00000
     18      13.5853      0.00000
     19      14.2189      0.00000
     20      14.8679      0.00000
     21      16.8759      0.00000
     22      17.5924      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0588      2.00000
      2      -8.7493      2.00000
      3      -4.9993      2.00000
      4      -3.5276      2.00000
      5      -3.2740      2.00000
      6      -2.1994      2.00000
      7       0.4804      2.00000
      8       0.6220      2.00000
      9       2.7098      2.00000
     10       3.2626      2.00000
     11       3.7325      2.00000
     12       5.6041      2.00000
     13       7.8697      2.00000
     14       8.8209      2.00000
     15       9.0375      2.00000
     16       9.0996      2.00000
     17      11.3703      0.00000
     18      11.8979      0.00000
     19      13.9952      0.00000
     20      15.6351      0.00000
     21      17.4797      0.00000
     22      18.3001      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5250      2.00000
      2      -7.6676      2.00000
      3      -6.6597      2.00000
      4      -5.8087      2.00000
      5      -2.0101      2.00000
      6      -0.9217      2.00000
      7      -0.6755      2.00000
      8       0.6167      2.00000
      9       1.4286      2.00000
     10       3.7289      2.00000
     11       4.1964      2.00000
     12       6.1267      2.00000
     13       6.6301      2.00000
     14       7.5154      2.00000
     15      10.1564      2.00000
     16      11.3365      0.00000
     17      12.9039      0.00000
     18      13.0648      0.00000
     19      15.7151      0.00000
     20      15.8378      0.00000
     21      16.2760      0.00000
     22      19.0055      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8195      2.00000
      2      -8.4898      2.00000
      3      -8.4176      2.00000
      4      -6.7960      2.00000
      5      -0.8568      2.00000
      6       0.0085      2.00000
      7       0.1773      2.00000
      8       2.5782      2.00000
      9       2.8314      2.00000
     10       3.5570      2.00000
     11       3.5769      2.00000
     12       4.4551      2.00000
     13       5.3339      2.00000
     14       6.7465      2.00000
     15       8.3011      2.00000
     16      10.5044      1.65437
     17      13.4320      0.00000
     18      14.3941      0.00000
     19      15.1880      0.00000
     20      15.2272      0.00000
     21      16.1326      0.00000
     22      18.6013      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3549      2.00000
      2      -9.1225      2.00000
      3      -6.1626      2.00000
      4      -6.0893      2.00000
      5      -0.8084      2.00000
      6      -0.2285      2.00000
      7       1.0171      2.00000
      8       1.9017      2.00000
      9       2.6814      2.00000
     10       3.8102      2.00000
     11       4.4893      2.00000
     12       5.0077      2.00000
     13       5.3492      2.00000
     14       6.2709      2.00000
     15       8.4367      2.00000
     16       9.3622      2.00000
     17      11.4712      0.00000
     18      12.3340      0.00000
     19      12.8639      0.00000
     20      15.1086      0.00000
     21      17.6267      0.00000
     22      19.6256      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0953      2.00000
      2      -6.6628      2.00000
      3      -5.2907      2.00000
      4      -3.7370      2.00000
      5      -2.6893      2.00000
      6      -2.4249      2.00000
      7      -0.9701      2.00000
      8       1.4543      2.00000
      9       2.0594      2.00000
     10       3.4212      2.00000
     11       5.3840      2.00000
     12       6.8773      2.00000
     13       8.2737      2.00000
     14       8.4818      2.00000
     15       9.0484      2.00000
     16       9.2398      2.00000
     17       9.3865      2.00000
     18      10.8085      0.00078
     19      12.1327      0.00000
     20      13.4403      0.00000
     21      16.7748      0.00000
     22      17.4767      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2122      2.00000
      2      -7.2012      2.00000
      3      -6.8731      2.00000
      4      -5.4044      2.00000
      5      -1.9063      2.00000
      6      -0.0694      2.00000
      7       0.8473      2.00000
      8       0.8554      2.00000
      9       1.1237      2.00000
     10       2.2550      2.00000
     11       5.5433      2.00000
     12       6.8283      2.00000
     13       7.2987      2.00000
     14       7.7602      2.00000
     15       8.5142      2.00000
     16       9.2556      2.00000
     17      11.5039      0.00000
     18      11.7951      0.00000
     19      13.6332      0.00000
     20      14.7535      0.00000
     21      15.9170      0.00000
     22      18.1535      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0072      2.00000
      2      -9.1181      2.00000
      3      -7.1023      2.00000
      4      -6.3707      2.00000
      5      -0.6136      2.00000
      6       1.1985      2.00000
      7       1.6813      2.00000
      8       2.4386      2.00000
      9       3.2560      2.00000
     10       3.5165      2.00000
     11       3.8780      2.00000
     12       4.7622      2.00000
     13       5.4761      2.00000
     14       6.0897      2.00000
     15       7.0079      2.00000
     16       8.3403      2.00000
     17      11.7905      0.00000
     18      13.5030      0.00000
     19      13.6174      0.00000
     20      14.1176      0.00000
     21      15.9258      0.00000
     22      18.5997      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6872      2.00000
      2      -6.7241      2.00000
      3      -6.6049      2.00000
      4      -6.0557      2.00000
      5      -0.5994      2.00000
      6      -0.3667      2.00000
      7      -0.2138      2.00000
      8       2.6264      2.00000
      9       2.7044      2.00000
     10       4.2547      2.00000
     11       5.1156      2.00000
     12       6.3490      2.00000
     13       6.5587      2.00000
     14       6.9338      2.00000
     15       7.7500      2.00000
     16       8.8827      2.00000
     17       9.2428      2.00000
     18       9.9924      2.00000
     19      11.0018      0.00000
     20      13.2911      0.00000
     21      17.7483      0.00000
     22      18.4391      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.2028      2.00000
      2      -7.7625      2.00000
      3      -6.9477      2.00000
      4      -4.6968      2.00000
      5      -1.5550      2.00000
      6      -1.3563      2.00000
      7       0.5180      2.00000
      8       2.4437      2.00000
      9       2.8486      2.00000
     10       3.2017      2.00000
     11       4.6077      2.00000
     12       5.4865      2.00000
     13       6.3108      2.00000
     14       6.8941      2.00000
     15       7.2131      2.00000
     16      11.1384      0.00000
     17      11.6542      0.00000
     18      13.1197      0.00000
     19      13.1674      0.00000
     20      13.3792      0.00000
     21      15.3643      0.00000
     22      18.2052      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5528      2.00000
      2      -8.5236      2.00000
      3      -5.7012      2.00000
      4      -5.2973      2.00000
      5      -2.5363      2.00000
      6      -2.0928      2.00000
      7      -1.3737      2.00000
      8       2.4476      2.00000
      9       3.4649      2.00000
     10       3.8904      2.00000
     11       4.0654      2.00000
     12       5.3052      2.00000
     13       8.2425      2.00000
     14       8.5589      2.00000
     15       8.7996      2.00000
     16       9.2872      2.00000
     17      11.9552      0.00000
     18      13.7448      0.00000
     19      14.3360      0.00000
     20      14.8381      0.00000
     21      15.1998      0.00000
     22      17.2609      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.3695      2.00000
      2      -8.8242      2.00000
      3      -8.7175      2.00000
      4      -3.7602      2.00000
      5      -1.5531      2.00000
      6      -1.1294      2.00000
      7       0.0007      2.00000
      8       0.5041      2.00000
      9       2.2191      2.00000
     10       3.4991      2.00000
     11       5.8127      2.00000
     12       5.9359      2.00000
     13       6.6031      2.00000
     14       6.8749      2.00000
     15       8.0553      2.00000
     16      10.5859      0.83424
     17      11.1581      0.00000
     18      14.6621      0.00000
     19      14.7750      0.00000
     20      16.0389      0.00000
     21      16.7512      0.00000
     22      17.8420      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5962      2.00000
      2      -9.1557      2.00000
      3      -6.5852      2.00000
      4      -5.1638      2.00000
      5       0.0599      2.00000
      6       0.1060      2.00000
      7       0.3402      2.00000
      8       2.2175      2.00000
      9       2.6420      2.00000
     10       3.2603      2.00000
     11       3.7979      2.00000
     12       4.6380      2.00000
     13       5.3827      2.00000
     14       5.9537      2.00000
     15       9.6427      2.00000
     16       9.7561      2.00000
     17      10.1738      2.00000
     18      12.8610      0.00000
     19      13.7682      0.00000
     20      14.4620      0.00000
     21      18.5468      0.00000
     22      18.9940      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.2112      2.00000
      2      -8.2769      2.00000
      3      -6.4676      2.00000
      4      -6.2908      2.00000
      5      -2.4441      2.00000
      6      -1.5953      2.00000
      7       0.2694      2.00000
      8       1.8754      2.00000
      9       2.1956      2.00000
     10       4.2197      2.00000
     11       5.8909      2.00000
     12       6.1329      2.00000
     13       6.4915      2.00000
     14       7.8182      2.00000
     15       8.0045      2.00000
     16      10.7944      0.00159
     17      11.4505      0.00000
     18      12.5680      0.00000
     19      13.5366      0.00000
     20      15.8405      0.00000
     21      16.5000      0.00000
     22      17.1487      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4366      2.00000
      2      -9.0130      2.00000
      3      -5.7053      2.00000
      4      -4.1180      2.00000
      5      -4.0314      2.00000
      6      -3.9012      2.00000
      7      -1.2837      2.00000
      8      -0.8510      2.00000
      9       3.5701      2.00000
     10       5.3253      2.00000
     11       7.1949      2.00000
     12       7.3402      2.00000
     13       7.8503      2.00000
     14       8.7609      2.00000
     15       9.5065      2.00000
     16       9.9240      2.00000
     17      11.3072      0.00000
     18      11.7954      0.00000
     19      14.6027      0.00000
     20      16.4445      0.00000
     21      16.6465      0.00000
     22      17.7514      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0162      2.00000
      2      -8.3076      2.00000
      3      -8.1228      2.00000
      4      -4.5735      2.00000
      5      -3.7014      2.00000
      6      -1.9168      2.00000
      7      -1.4009      2.00000
      8       0.1280      2.00000
      9       2.7198      2.00000
     10       5.3694      2.00000
     11       6.2685      2.00000
     12       6.4727      2.00000
     13       6.6676      2.00000
     14       8.6667      2.00000
     15      10.1811      2.00000
     16      10.4803      1.80067
     17      10.7722      0.00445
     18      13.0682      0.00000
     19      16.1300      0.00000
     20      16.3480      0.00000
     21      17.4940      0.00000
     22      18.7810      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8746      2.00000
      2      -8.2164      2.00000
      3      -7.2366      2.00000
      4      -6.7312      2.00000
      5      -1.9055      2.00000
      6      -0.0335      2.00000
      7       0.0594      2.00000
      8       2.3404      2.00000
      9       2.9547      2.00000
     10       3.5021      2.00000
     11       3.8620      2.00000
     12       5.5534      2.00000
     13       6.6760      2.00000
     14       7.3102      2.00000
     15       7.3116      2.00000
     16      11.0438      0.00000
     17      11.3116      0.00000
     18      14.2800      0.00000
     19      14.8594      0.00000
     20      15.2179      0.00000
     21      17.2730      0.00000
     22      18.9380      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0368      2.00000
      2      -8.4192      2.00000
      3      -7.6767      2.00000
      4      -4.9189      2.00000
      5      -1.2760      2.00000
      6      -0.9989      2.00000
      7      -0.3024      2.00000
      8      -0.2952      2.00000
      9       1.8300      2.00000
     10       4.6445      2.00000
     11       5.4598      2.00000
     12       7.0373      2.00000
     13       7.3857      2.00000
     14       7.5354      2.00000
     15       8.5266      2.00000
     16       9.5870      2.00000
     17      10.0381      2.00000
     18      13.8405      0.00000
     19      14.2580      0.00000
     20      16.2387      0.00000
     21      17.5099      0.00000
     22      18.4719      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0819      2.00000
      2      -8.2043      2.00000
      3      -5.8068      2.00000
      4      -4.1729      2.00000
      5      -3.7044      2.00000
      6      -2.9308      2.00000
      7      -2.2200      2.00000
      8      -1.4592      2.00000
      9       3.8569      2.00000
     10       4.5150      2.00000
     11       5.6844      2.00000
     12       7.5931      2.00000
     13       8.4323      2.00000
     14       9.3679      2.00000
     15       9.8921      2.00000
     16       9.9084      2.00000
     17      10.8149      0.00056
     18      13.7403      0.00000
     19      15.6639      0.00000
     20      16.7088      0.00000
     21      17.5984      0.00000
     22      17.8357      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0709      2.00000
      2      -8.4650      2.00000
      3      -6.9308      2.00000
      4      -6.5196      2.00000
      5      -3.1963      2.00000
      6      -2.2456      2.00000
      7      -1.0996      2.00000
      8       1.1596      2.00000
      9       3.8878      2.00000
     10       4.0590      2.00000
     11       6.3768      2.00000
     12       6.7950      2.00000
     13       7.1085      2.00000
     14       8.2199      2.00000
     15       8.6300      2.00000
     16       9.2201      2.00000
     17      11.4798      0.00000
     18      13.8327      0.00000
     19      15.3063      0.00000
     20      16.8202      0.00000
     21      16.9531      0.00000
     22      18.7571      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8242      2.00000
      2      -8.5543      2.00000
      3      -8.1794      2.00000
      4      -7.2592      2.00000
      5      -1.9152      2.00000
      6       1.2742      2.00000
      7       1.6801      2.00000
      8       2.2149      2.00000
      9       3.2052      2.00000
     10       3.2098      2.00000
     11       3.9416      2.00000
     12       4.3237      2.00000
     13       5.5019      2.00000
     14       6.8343      2.00000
     15       8.4358      2.00000
     16       9.2064      2.00000
     17      13.0954      0.00000
     18      13.4698      0.00000
     19      13.9489      0.00000
     20      15.1013      0.00000
     21      17.3681      0.00000
     22      18.4316      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1346      2.00000
      2      -8.2141      2.00000
      3      -6.9021      2.00000
      4      -4.1352      2.00000
      5      -0.9417      2.00000
      6      -0.5847      2.00000
      7      -0.0833      2.00000
      8       1.3610      2.00000
      9       1.8924      2.00000
     10       2.9632      2.00000
     11       4.4295      2.00000
     12       5.3347      2.00000
     13       7.0618      2.00000
     14       7.1717      2.00000
     15       9.5225      2.00000
     16      10.2732      1.99997
     17      10.3523      1.99803
     18      11.7304      0.00000
     19      12.3130      0.00000
     20      15.8424      0.00000
     21      18.4090      0.00000
     22      19.0111      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7794      2.00000
      2      -8.1803      2.00000
      3      -5.9653      2.00000
      4      -4.9074      2.00000
      5      -2.6909      2.00000
      6      -1.3207      2.00000
      7      -0.2221      2.00000
      8      -0.0803      2.00000
      9       1.6211      2.00000
     10       3.6979      2.00000
     11       4.5934      2.00000
     12       6.8453      2.00000
     13       8.2358      2.00000
     14       8.8847      2.00000
     15       8.9079      2.00000
     16      10.0533      2.00000
     17      10.5438      1.30060
     18      14.1598      0.00000
     19      14.3986      0.00000
     20      16.6271      0.00000
     21      16.9180      0.00000
     22      16.9238      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2537      2.00000
      2      -9.2286      2.00000
      3      -8.0798      2.00000
      4      -5.0038      2.00000
      5      -2.1710      2.00000
      6      -0.4007      2.00000
      7       1.1651      2.00000
      8       2.0075      2.00000
      9       2.4421      2.00000
     10       2.8671      2.00000
     11       4.5811      2.00000
     12       5.2098      2.00000
     13       6.7916      2.00000
     14       6.9981      2.00000
     15       7.6910      2.00000
     16      10.5322      1.41778
     17      12.3374      0.00000
     18      13.1058      0.00000
     19      14.8176      0.00000
     20      15.3415      0.00000
     21      15.9120      0.00000
     22      19.3026      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2260      2.00000
      2      -9.3170      2.00000
      3      -6.8362      2.00000
      4      -6.0382      2.00000
      5       0.2973      2.00000
      6       1.0760      2.00000
      7       1.7356      2.00000
      8       2.6608      2.00000
      9       3.1472      2.00000
     10       3.1869      2.00000
     11       4.1932      2.00000
     12       4.3651      2.00000
     13       4.5813      2.00000
     14       5.0923      2.00000
     15       6.3724      2.00000
     16      10.7922      0.00176
     17      11.1900      0.00000
     18      12.7867      0.00000
     19      13.0418      0.00000
     20      14.5759      0.00000
     21      16.5355      0.00000
     22      20.4903      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
  9.431  12.523  -0.001   0.004   0.003   0.003  -0.019  -0.012
 12.523  16.628  -0.001   0.005   0.005   0.005  -0.026  -0.015
 -0.001  -0.001  -3.627  -0.001  -0.003   7.088  -0.000   0.004
  0.004   0.005  -0.001  -3.639  -0.005  -0.000   7.106   0.006
  0.003   0.005  -0.003  -0.005  -3.622   0.004   0.006   7.080
  0.003   0.005   7.088  -0.000   0.004 -15.940   0.006  -0.004
 -0.019  -0.026  -0.000   7.106   0.006   0.006 -15.966  -0.006
 -0.012  -0.015   0.004   0.006   7.080  -0.004  -0.006 -15.930
 total augmentation occupancy for first ion, spin component:           1
  9.461  -4.450  -0.363   1.227   0.368  -0.064   0.183   0.052
 -4.450   2.240   0.257  -0.670  -0.263   0.036  -0.096  -0.027
 -0.363   0.257   1.696   0.238   0.187   0.149   0.010   0.028
  1.227  -0.670   0.238   2.056   0.260   0.012   0.181   0.019
  0.368  -0.263   0.187   0.260   1.443   0.029   0.019   0.104
 -0.064   0.036   0.149   0.012   0.029   0.016   0.001   0.004
  0.183  -0.096   0.010   0.181   0.019   0.001   0.019   0.002
  0.052  -0.027   0.028   0.019   0.104   0.004   0.002   0.010


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


    CHARGE:  cpu time    0.0414: real time    0.0414
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1238: real time    0.1238
    STRESS:  cpu time    0.2788: real time    0.2788
    FORCOR:  cpu time    0.0267: real time    0.0267
    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   123.33301   123.33301   123.33301
  Ewald    -677.92219  -402.02205  -275.81031   185.09259   118.31384   105.74885
  Hartree     9.74102    66.29094    62.51623    40.65082    33.77563    13.43298
  E(xc)    -125.95745  -125.07958  -125.06380     0.60521     0.01069    -0.04656
  Local     164.63030  -137.16447  -214.28141  -207.32041  -137.17098   -94.66029
  n-local   -28.64221   -27.85386   -31.18319     0.14705    -6.56857    -6.59752
  augment    -3.32102    -3.46178    -4.04751    -0.12101    -0.12046    -0.27047
  Kinetic   570.24848   536.75599   537.53151   -23.07039    48.95190    24.57152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      32.10995    30.79821    72.99452    -4.01614    57.19204    42.17851
  in kB    1206.86680  1157.56455  2743.53195  -150.94859  2149.58838  1585.29820
  external pressure =     1702.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.208E+02 -.313E+02 0.800E+02   -.249E+02 0.313E+02 -.903E+02   0.433E+01 -.391E+01 -.202E+01   0.460E-03 0.838E-03 -.732E-03
   -.208E+02 0.313E+02 -.800E+02   0.249E+02 -.313E+02 0.903E+02   -.433E+01 0.391E+01 0.202E+01   -.460E-03 -.838E-03 0.732E-03
   0.208E+02 -.313E+02 0.800E+02   -.249E+02 0.313E+02 -.903E+02   0.433E+01 -.391E+01 -.202E+01   0.460E-03 0.838E-03 -.732E-03
   -.208E+02 0.313E+02 -.800E+02   0.249E+02 -.313E+02 0.903E+02   -.433E+01 0.391E+01 0.202E+01   -.460E-03 -.838E-03 0.732E-03
   0.208E+02 -.313E+02 0.800E+02   -.249E+02 0.313E+02 -.903E+02   0.433E+01 -.391E+01 -.202E+01   0.460E-03 0.838E-03 -.732E-03
   -.208E+02 0.313E+02 -.800E+02   0.249E+02 -.313E+02 0.903E+02   -.433E+01 0.391E+01 0.202E+01   -.460E-03 -.838E-03 0.732E-03
   0.208E+02 -.313E+02 0.800E+02   -.249E+02 0.313E+02 -.903E+02   0.433E+01 -.391E+01 -.202E+01   0.460E-03 0.838E-03 -.732E-03
   -.208E+02 0.313E+02 -.800E+02   0.249E+02 -.313E+02 0.903E+02   -.433E+01 0.391E+01 0.202E+01   -.460E-03 -.838E-03 0.732E-03
 -----------------------------------------------------------------------------------------------
   -.141E-11 0.142E-11 -.293E-12   0.000E+00 -.107E-13 0.284E-13   -.178E-14 0.666E-14 -.444E-15   0.735E-14 -.580E-14 0.197E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23513     -1.03298      1.55494         0.163219     -3.878130    -12.348832
      2.60058     -0.82048      2.65504        -0.163219      3.878130     12.348832
      2.74074     -0.46175     -0.81264         0.163219     -3.878130    -12.348832
      3.10619     -0.24924      0.28745        -0.163219      3.878130     12.348832
      1.47831     -2.58532      0.45631         0.163219     -3.878130    -12.348832
      1.84376     -2.37281      1.55641        -0.163219      3.878130     12.348832
      4.01869     -2.36303      1.15920         0.163219     -3.878130    -12.348832
      4.38414     -2.15052      2.25930        -0.163219      3.878130     12.348832
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.91528982 eV

  energy  without entropy=      -48.90594460  energy(sigma->0) =      -48.91061721
 
 d Force = 0.1065835E+00[ 0.688E-01, 0.144E+00]  d Energy = 0.1043972E+00 0.219E-02
 d Force =-0.4505700E+01[-0.428E+01,-0.473E+01]  d Ewald  =-0.4513534E+01 0.783E-02


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


    POTLOK:  cpu time    0.0282: real time    0.0282


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




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


    WAVPRE:  cpu time    0.0061: real time    0.0061
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0257: real time    0.0257
     LOOP+:  cpu time    4.1154: real time    4.1154


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


    POTLOK:  cpu time    0.0268: real time    0.0268
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.5761: real time    0.5761
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6653: real time    0.6653

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1664044E+00  (-0.3486075E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8345443 magnetization 

 Broyden mixing:
  rms(total) = 0.93900E-02    rms(broyden)= 0.93829E-02
  rms(prec ) = 0.18134E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1355.87394052
  -Hartree energ DENC   =      -138.50451024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.28712188
  PAW double counting   =      4145.44993932    -4151.43224574
  entropy T*S    EENTRO =        -0.00846033
  eigenvalues    EBANDS =        34.46508773
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.08169410 eV

  energy without entropy =      -49.07323376  energy(sigma->0) =      -49.07746393


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7054: real time    0.7054
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7965: real time    0.7965

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2094931E-03  (-0.2995585E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8345240 magnetization 

 Broyden mixing:
  rms(total) = 0.59285E-02    rms(broyden)= 0.59280E-02
  rms(prec ) = 0.10831E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0919
  2.0919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1355.87394052
  -Hartree energ DENC   =      -138.52443184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.28882088
  PAW double counting   =      4145.83752761    -4151.81998071
  entropy T*S    EENTRO =        -0.00846319
  eigenvalues    EBANDS =        34.48325037
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.08190359 eV

  energy without entropy =      -49.07344040  energy(sigma->0) =      -49.07767200


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.5415: real time    0.5415
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6163: real time    0.6163

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3354493E-04  (-0.1171654E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8344624 magnetization 

 Broyden mixing:
  rms(total) = 0.69524E-03    rms(broyden)= 0.69505E-03
  rms(prec ) = 0.11846E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6671
  1.0336  2.3006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1355.87394052
  -Hartree energ DENC   =      -138.55415588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.29116856
  PAW double counting   =      4146.16292812    -4152.14548817
  entropy T*S    EENTRO =        -0.00847089
  eigenvalues    EBANDS =        34.51077492
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.08187005 eV

  energy without entropy =      -49.07339916  energy(sigma->0) =      -49.07763460


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0214: real time    0.0214
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4797: real time    0.4797
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5037: real time    0.5037

 eigenvalue-minimisations  :  1652
 total energy-change (2. order) :-0.7987367E-06  (-0.9649025E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.8344624 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1355.87394052
  -Hartree energ DENC   =      -138.55604399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.29127091
  PAW double counting   =      4146.32309101    -4152.30550901
  entropy T*S    EENTRO =        -0.00847105
  eigenvalues    EBANDS =        34.51241799
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.08187085 eV

  energy without entropy =      -49.07339979  energy(sigma->0) =      -49.07763532


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9387       2 -44.9387       3 -44.9387       4 -44.9387       5 -44.9387
       6 -44.9387       7 -44.9387       8 -44.9387
 
 
 
 E-fermi :  10.5806     XC(G=0): -13.5636     alpha+bet :-18.8091

 Fermi energy:        10.5806366338

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0133      2.00000
      2      -6.8795      2.00000
      3      -4.9582      2.00000
      4      -4.3765      2.00000
      5      -2.5238      2.00000
      6      -2.2451      2.00000
      7      -1.7428      2.00000
      8       2.1384      2.00000
      9       2.4433      2.00000
     10       5.4375      2.00000
     11       5.6339      2.00000
     12       6.1707      2.00000
     13       7.4168      2.00000
     14       8.1893      2.00000
     15       9.4236      2.00000
     16       9.6536      2.00000
     17      10.0728      2.00000
     18      10.6057      0.72302
     19      10.7021      0.08592
     20      11.0128      0.00000
     21      16.7893      0.00000
     22      17.0516      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8350      2.00000
      2      -7.9147      2.00000
      3      -7.4194      2.00000
      4      -4.7117      2.00000
      5      -2.2215      2.00000
      6      -0.8673      2.00000
      7       0.1631      2.00000
      8       1.9584      2.00000
      9       3.6499      2.00000
     10       4.3017      2.00000
     11       5.4289      2.00000
     12       5.7049      2.00000
     13       6.2415      2.00000
     14       6.2901      2.00000
     15       8.4990      2.00000
     16       9.3917      2.00000
     17      11.8404      0.00000
     18      12.0627      0.00000
     19      12.5858      0.00000
     20      12.6905      0.00000
     21      16.9017      0.00000
     22      17.0087      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5211      2.00000
      2      -8.5288      2.00000
      3      -7.3559      2.00000
      4      -5.2696      2.00000
      5      -1.6280      2.00000
      6       0.2734      2.00000
      7       2.0255      2.00000
      8       2.3502      2.00000
      9       2.8524      2.00000
     10       3.0549      2.00000
     11       3.7970      2.00000
     12       4.5319      2.00000
     13       5.7573      2.00000
     14       6.8142      2.00000
     15       7.6612      2.00000
     16      10.1834      2.00000
     17      10.3895      1.99314
     18      13.7348      0.00000
     19      14.3452      0.00000
     20      14.8067      0.00000
     21      16.2048      0.00000
     22      17.4368      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9146      2.00000
      2      -6.4917      2.00000
      3      -6.0015      2.00000
      4      -5.5419      2.00000
      5      -1.0012      2.00000
      6      -0.7933      2.00000
      7      -0.3511      2.00000
      8       0.7633      2.00000
      9       2.2961      2.00000
     10       3.4408      2.00000
     11       5.2272      2.00000
     12       6.3821      2.00000
     13       6.9016      2.00000
     14       7.4539      2.00000
     15       8.0806      2.00000
     16       9.4713      2.00000
     17      11.4274      0.00000
     18      12.0437      0.00000
     19      12.0488      0.00000
     20      12.1605      0.00000
     21      16.5721      0.00000
     22      17.3632      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8294      2.00000
      2      -9.0740      2.00000
      3      -4.6242      2.00000
      4      -4.1910      2.00000
      5      -3.2024      2.00000
      6      -1.9558      2.00000
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      9       3.0226      2.00000
     10       4.3143      2.00000
     11       5.3286      2.00000
     12       5.4605      2.00000
     13       6.6769      2.00000
     14       7.0646      2.00000
     15       8.5655      2.00000
     16       9.3118      2.00000
     17      12.0366      0.00000
     18      12.2953      0.00000
     19      13.6686      0.00000
     20      14.0170      0.00000
     21      16.7346      0.00000
     22      17.3467      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4750      2.00000
      2      -8.9777      2.00000
      3      -7.6932      2.00000
      4      -4.7132      2.00000
      5      -2.4698      2.00000
      6      -1.1039      2.00000
      7       0.1214      2.00000
      8       0.7298      2.00000
      9       3.2260      2.00000
     10       3.2412      2.00000
     11       4.1431      2.00000
     12       6.1776      2.00000
     13       6.9828      2.00000
     14       7.8114      2.00000
     15       8.2058      2.00000
     16      10.8787      0.00003
     17      12.3450      0.00000
     18      13.9948      0.00000
     19      14.7172      0.00000
     20      15.0578      0.00000
     21      16.1791      0.00000
     22      17.0707      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9556      2.00000
      2      -7.9255      2.00000
      3      -7.3639      2.00000
      4      -6.4261      2.00000
      5      -2.4220      2.00000
      6      -0.0730      2.00000
      7       1.3738      2.00000
      8       1.4815      2.00000
      9       2.8454      2.00000
     10       2.8888      2.00000
     11       3.7549      2.00000
     12       4.2649      2.00000
     13       5.0643      2.00000
     14       7.5553      2.00000
     15      10.3977      1.99034
     16      11.0074      0.00000
     17      11.7255      0.00000
     18      14.3121      0.00000
     19      16.0023      0.00000
     20      16.0608      0.00000
     21      16.8160      0.00000
     22      17.9367      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0197      2.00000
      2      -8.1386      2.00000
      3      -6.1437      2.00000
      4      -5.3961      2.00000
      5      -1.3650      2.00000
      6      -0.4234      2.00000
      7       0.5898      2.00000
      8       0.6266      2.00000
      9       2.3613      2.00000
     10       3.0579      2.00000
     11       3.3126      2.00000
     12       6.3329      2.00000
     13       6.7099      2.00000
     14       7.2421      2.00000
     15       7.7569      2.00000
     16      10.8668      0.00005
     17      11.5025      0.00000
     18      13.5979      0.00000
     19      14.2412      0.00000
     20      14.9396      0.00000
     21      16.9516      0.00000
     22      17.5670      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0532      2.00000
      2      -8.7452      2.00000
      3      -4.9900      2.00000
      4      -3.5216      2.00000
      5      -3.2530      2.00000
      6      -2.1753      2.00000
      7       0.4974      2.00000
      8       0.5933      2.00000
      9       2.6623      2.00000
     10       3.2188      2.00000
     11       3.6799      2.00000
     12       5.6151      2.00000
     13       7.8841      2.00000
     14       8.8526      2.00000
     15       9.0670      2.00000
     16       9.1180      2.00000
     17      11.3906      0.00000
     18      11.9321      0.00000
     19      14.0094      0.00000
     20      15.7220      0.00000
     21      17.5249      0.00000
     22      18.2916      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5179      2.00000
      2      -7.6646      2.00000
      3      -6.6476      2.00000
      4      -5.8040      2.00000
      5      -1.9984      2.00000
      6      -0.9003      2.00000
      7      -0.7027      2.00000
      8       0.6513      2.00000
      9       1.3939      2.00000
     10       3.7294      2.00000
     11       4.1471      2.00000
     12       6.0598      2.00000
     13       6.6572      2.00000
     14       7.5370      2.00000
     15      10.1454      2.00000
     16      11.3785      0.00000
     17      12.9260      0.00000
     18      13.1047      0.00000
     19      15.7408      0.00000
     20      15.8655      0.00000
     21      16.3746      0.00000
     22      18.9954      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8096      2.00000
      2      -8.4852      2.00000
      3      -8.4090      2.00000
      4      -6.7911      2.00000
      5      -0.8830      2.00000
      6      -0.0097      2.00000
      7       0.1999      2.00000
      8       2.5818      2.00000
      9       2.8636      2.00000
     10       3.5729      2.00000
     11       3.5953      2.00000
     12       4.4442      2.00000
     13       5.2753      2.00000
     14       6.6998      2.00000
     15       8.3233      2.00000
     16      10.4902      1.79914
     17      13.4667      0.00000
     18      14.4235      0.00000
     19      15.2630      0.00000
     20      15.2732      0.00000
     21      16.1519      0.00000
     22      18.5801      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3500      2.00000
      2      -9.1166      2.00000
      3      -6.1490      2.00000
      4      -6.0815      2.00000
      5      -0.8088      2.00000
      6      -0.2009      2.00000
      7       0.9912      2.00000
      8       1.8789      2.00000
      9       2.6519      2.00000
     10       3.8053      2.00000
     11       4.5019      2.00000
     12       4.9658      2.00000
     13       5.3702      2.00000
     14       6.2899      2.00000
     15       8.4409      2.00000
     16       9.3469      2.00000
     17      11.5283      0.00000
     18      12.3549      0.00000
     19      12.8962      0.00000
     20      15.1692      0.00000
     21      17.6169      0.00000
     22      19.6699      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0902      2.00000
      2      -6.6571      2.00000
      3      -5.2819      2.00000
      4      -3.7300      2.00000
      5      -2.6632      2.00000
      6      -2.4051      2.00000
      7      -0.9659      2.00000
      8       1.4316      2.00000
      9       2.0092      2.00000
     10       3.3815      2.00000
     11       5.3337      2.00000
     12       6.8319      2.00000
     13       8.3029      2.00000
     14       8.5533      2.00000
     15       9.0889      2.00000
     16       9.2514      2.00000
     17       9.3648      2.00000
     18      10.8383      0.00027
     19      12.1748      0.00000
     20      13.4887      0.00000
     21      16.7045      0.00000
     22      17.5624      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2064      2.00000
      2      -7.1948      2.00000
      3      -6.8659      2.00000
      4      -5.3901      2.00000
      5      -1.8924      2.00000
      6      -0.0711      2.00000
      7       0.8081      2.00000
      8       0.8844      2.00000
      9       1.1093      2.00000
     10       2.2236      2.00000
     11       5.5131      2.00000
     12       6.8501      2.00000
     13       7.3334      2.00000
     14       7.6959      2.00000
     15       8.4919      2.00000
     16       9.2988      2.00000
     17      11.5567      0.00000
     18      11.8126      0.00000
     19      13.6455      0.00000
     20      14.8079      0.00000
     21      15.9998      0.00000
     22      18.0958      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0018      2.00000
      2      -9.1107      2.00000
      3      -7.0934      2.00000
      4      -6.3587      2.00000
      5      -0.6436      2.00000
      6       1.1725      2.00000
      7       1.6683      2.00000
      8       2.4514      2.00000
      9       3.2858      2.00000
     10       3.5150      2.00000
     11       3.9172      2.00000
     12       4.7657      2.00000
     13       5.5023      2.00000
     14       6.0466      2.00000
     15       6.9894      2.00000
     16       8.2829      2.00000
     17      11.7947      0.00000
     18      13.5222      0.00000
     19      13.6787      0.00000
     20      14.1870      0.00000
     21      16.0030      0.00000
     22      18.6358      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6823      2.00000
      2      -6.7162      2.00000
      3      -6.5955      2.00000
      4      -6.0455      2.00000
      5      -0.6220      2.00000
      6      -0.3400      2.00000
      7      -0.1992      2.00000
      8       2.5763      2.00000
      9       2.7156      2.00000
     10       4.2094      2.00000
     11       5.0659      2.00000
     12       6.3667      2.00000
     13       6.5382      2.00000
     14       6.9751      2.00000
     15       7.7742      2.00000
     16       8.8930      2.00000
     17       9.2117      2.00000
     18      10.0547      2.00000
     19      11.0107      0.00000
     20      13.3460      0.00000
     21      17.8557      0.00000
     22      18.5014      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1974      2.00000
      2      -7.7548      2.00000
      3      -6.9361      2.00000
      4      -4.6886      2.00000
      5      -1.5394      2.00000
      6      -1.3920      2.00000
      7       0.5423      2.00000
      8       2.4661      2.00000
      9       2.8076      2.00000
     10       3.2069      2.00000
     11       4.5701      2.00000
     12       5.4393      2.00000
     13       6.3065      2.00000
     14       6.9238      2.00000
     15       7.2298      2.00000
     16      11.1339      0.00000
     17      11.6649      0.00000
     18      13.1483      0.00000
     19      13.2267      0.00000
     20      13.4233      0.00000
     21      15.3305      0.00000
     22      18.2688      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5474      2.00000
      2      -8.5128      2.00000
      3      -5.6929      2.00000
      4      -5.2908      2.00000
      5      -2.5200      2.00000
      6      -2.1245      2.00000
      7      -1.3480      2.00000
      8       2.4525      2.00000
      9       3.4088      2.00000
     10       3.9072      2.00000
     11       4.0260      2.00000
     12       5.2501      2.00000
     13       8.2621      2.00000
     14       8.5854      2.00000
     15       8.8391      2.00000
     16       9.3282      2.00000
     17      11.9623      0.00000
     18      13.7522      0.00000
     19      14.3691      0.00000
     20      14.8603      0.00000
     21      15.1764      0.00000
     22      17.3365      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.3602      2.00000
      2      -8.8187      2.00000
      3      -8.7105      2.00000
      4      -3.7521      2.00000
      5      -1.5817      2.00000
      6      -1.1106      2.00000
      7       0.0231      2.00000
      8       0.5190      2.00000
      9       2.1797      2.00000
     10       3.4578      2.00000
     11       5.8363      2.00000
     12       5.8730      2.00000
     13       6.6161      2.00000
     14       6.9022      2.00000
     15       8.0736      2.00000
     16      10.5837      0.96597
     17      11.1609      0.00000
     18      14.7012      0.00000
     19      14.8231      0.00000
     20      16.1010      0.00000
     21      16.7943      0.00000
     22      17.8430      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5903      2.00000
      2      -9.1474      2.00000
      3      -6.5792      2.00000
      4      -5.1530      2.00000
      5       0.0233      2.00000
      6       0.0806      2.00000
      7       0.3639      2.00000
      8       2.2544      2.00000
      9       2.6292      2.00000
     10       3.2909      2.00000
     11       3.8178      2.00000
     12       4.6339      2.00000
     13       5.3489      2.00000
     14       5.8901      2.00000
     15       9.6513      2.00000
     16       9.7457      2.00000
     17      10.1829      2.00000
     18      12.9155      0.00000
     19      13.8167      0.00000
     20      14.4806      0.00000
     21      18.5763      0.00000
     22      19.0779      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.2062      2.00000
      2      -8.2657      2.00000
      3      -6.4583      2.00000
      4      -6.2830      2.00000
      5      -2.4749      2.00000
      6      -1.5779      2.00000
      7       0.2729      2.00000
      8       1.8581      2.00000
      9       2.2070      2.00000
     10       4.2249      2.00000
     11       5.9266      2.00000
     12       6.1314      2.00000
     13       6.4409      2.00000
     14       7.7651      2.00000
     15       8.0065      2.00000
     16      10.7965      0.00227
     17      11.4720      0.00000
     18      12.6450      0.00000
     19      13.5497      0.00000
     20      15.8338      0.00000
     21      16.5551      0.00000
     22      17.1766      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4326      2.00000
      2      -8.9994      2.00000
      3      -5.6962      2.00000
      4      -4.1037      2.00000
      5      -4.0285      2.00000
      6      -3.9318      2.00000
      7      -1.2553      2.00000
      8      -0.8373      2.00000
      9       3.5153      2.00000
     10       5.2720      2.00000
     11       7.2289      2.00000
     12       7.2579      2.00000
     13       7.8746      2.00000
     14       8.7768      2.00000
     15       9.5335      2.00000
     16       9.9494      2.00000
     17      11.2978      0.00000
     18      11.8729      0.00000
     19      14.5940      0.00000
     20      16.4843      0.00000
     21      16.6714      0.00000
     22      17.7811      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0026      2.00000
      2      -8.2999      2.00000
      3      -8.1196      2.00000
      4      -4.5683      2.00000
      5      -3.7314      2.00000
      6      -1.9003      2.00000
      7      -1.3833      2.00000
      8       0.1537      2.00000
      9       2.6811      2.00000
     10       5.3156      2.00000
     11       6.2850      2.00000
     12       6.4501      2.00000
     13       6.6935      2.00000
     14       8.6208      2.00000
     15      10.1881      2.00000
     16      10.5004      1.74362
     17      10.7616      0.01049
     18      13.1551      0.00000
     19      16.1894      0.00000
     20      16.3406      0.00000
     21      17.5712      0.00000
     22      18.4203      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8685      2.00000
      2      -8.2048      2.00000
      3      -7.2317      2.00000
      4      -6.7228      2.00000
      5      -1.9340      2.00000
      6      -0.0131      2.00000
      7       0.0267      2.00000
      8       2.3638      2.00000
      9       2.9693      2.00000
     10       3.5389      2.00000
     11       3.8847      2.00000
     12       5.5248      2.00000
     13       6.6746      2.00000
     14       7.2333      2.00000
     15       7.2852      2.00000
     16      11.0448      0.00000
     17      11.3055      0.00000
     18      14.3442      0.00000
     19      14.9494      0.00000
     20      15.2867      0.00000
     21      17.2722      0.00000
     22      18.8869      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0295      2.00000
      2      -8.4151      2.00000
      3      -7.6690      2.00000
      4      -4.9063      2.00000
      5      -1.3025      2.00000
      6      -0.9779      2.00000
      7      -0.2959      2.00000
      8      -0.2850      2.00000
      9       1.8095      2.00000
     10       4.6086      2.00000
     11       5.4080      2.00000
     12       7.0724      2.00000
     13       7.3867      2.00000
     14       7.5439      2.00000
     15       8.5169      2.00000
     16       9.6260      2.00000
     17      10.0259      2.00000
     18      13.9143      0.00000
     19      14.3035      0.00000
     20      16.3203      0.00000
     21      17.4772      0.00000
     22      18.4820      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0725      2.00000
      2      -8.2017      2.00000
      3      -5.7983      2.00000
      4      -4.1568      2.00000
      5      -3.7040      2.00000
      6      -2.9576      2.00000
      7      -2.2030      2.00000
      8      -1.4283      2.00000
      9       3.7998      2.00000
     10       4.4653      2.00000
     11       5.6221      2.00000
     12       7.6268      2.00000
     13       8.4632      2.00000
     14       9.4077      2.00000
     15       9.8907      2.00000
     16       9.9036      2.00000
     17      10.8533      0.00011
     18      13.7980      0.00000
     19      15.6641      0.00000
     20      16.7639      0.00000
     21      17.6963      0.00000
     22      17.8148      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0586      2.00000
      2      -8.4608      2.00000
      3      -6.9220      2.00000
      4      -6.5142      2.00000
      5      -3.2263      2.00000
      6      -2.2312      2.00000
      7      -1.0844      2.00000
      8       1.1885      2.00000
      9       3.8453      2.00000
     10       4.0158      2.00000
     11       6.3137      2.00000
     12       6.8280      2.00000
     13       7.1351      2.00000
     14       8.2211      2.00000
     15       8.6543      2.00000
     16       9.2128      2.00000
     17      11.4842      0.00000
     18      13.8906      0.00000
     19      15.3083      0.00000
     20      16.8679      0.00000
     21      17.0275      0.00000
     22      18.7446      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8179      2.00000
      2      -8.5481      2.00000
      3      -8.1731      2.00000
      4      -7.2448      2.00000
      5      -1.9488      2.00000
      6       1.2460      2.00000
      7       1.6926      2.00000
      8       2.2376      2.00000
      9       3.2144      2.00000
     10       3.2273      2.00000
     11       3.9681      2.00000
     12       4.3558      2.00000
     13       5.4654      2.00000
     14       6.7571      2.00000
     15       8.4263      2.00000
     16       9.1907      2.00000
     17      13.1513      0.00000
     18      13.5148      0.00000
     19      13.9794      0.00000
     20      15.1624      0.00000
     21      17.3618      0.00000
     22      18.4148      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1287      2.00000
      2      -8.2065      2.00000
      3      -6.8970      2.00000
      4      -4.1237      2.00000
      5      -0.9299      2.00000
      6      -0.5647      2.00000
      7      -0.0577      2.00000
      8       1.3306      2.00000
      9       1.8514      2.00000
     10       2.9243      2.00000
     11       4.3740      2.00000
     12       5.3394      2.00000
     13       7.0812      2.00000
     14       7.2063      2.00000
     15       9.5101      2.00000
     16      10.2930      1.99995
     17      10.3811      1.99522
     18      11.7582      0.00000
     19      12.3371      0.00000
     20      15.8995      0.00000
     21      18.4061      0.00000
     22      19.0809      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7728      2.00000
      2      -8.1745      2.00000
      3      -5.9574      2.00000
      4      -4.9012      2.00000
      5      -2.6707      2.00000
      6      -1.2978      2.00000
      7      -0.2054      2.00000
      8      -0.1099      2.00000
      9       1.5817      2.00000
     10       3.6469      2.00000
     11       4.5336      2.00000
     12       6.8529      2.00000
     13       8.2599      2.00000
     14       8.9173      2.00000
     15       8.9383      2.00000
     16      10.0642      2.00000
     17      10.5874      0.92343
     18      14.1915      0.00000
     19      14.4281      0.00000
     20      16.5878      0.00000
     21      16.9629      0.00000
     22      16.9828      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2455      2.00000
      2      -9.2221      2.00000
      3      -8.0736      2.00000
      4      -4.9939      2.00000
      5      -2.1580      2.00000
      6      -0.4323      2.00000
      7       1.1931      2.00000
      8       1.9841      2.00000
      9       2.4438      2.00000
     10       2.8280      2.00000
     11       4.6002      2.00000
     12       5.1549      2.00000
     13       6.8168      2.00000
     14       7.0265      2.00000
     15       7.7026      2.00000
     16      10.4982      1.75613
     17      12.3936      0.00000
     18      13.1144      0.00000
     19      14.8536      0.00000
     20      15.3765      0.00000
     21      15.9634      0.00000
     22      19.3183      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2201      2.00000
      2      -9.3100      2.00000
      3      -6.8258      2.00000
      4      -6.0312      2.00000
      5       0.2654      2.00000
      6       1.0575      2.00000
      7       1.7671      2.00000
      8       2.6655      2.00000
      9       3.1748      2.00000
     10       3.1765      2.00000
     11       4.1731      2.00000
     12       4.3423      2.00000
     13       4.5863      2.00000
     14       5.0808      2.00000
     15       6.3836      2.00000
     16      10.7607      0.01089
     17      11.2142      0.00000
     18      12.8244      0.00000
     19      13.0589      0.00000
     20      14.6028      0.00000
     21      16.6155      0.00000
     22      20.5462      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
  9.431  12.523  -0.001   0.003   0.003   0.003  -0.019  -0.011
 12.523  16.627  -0.001   0.005   0.004   0.004  -0.026  -0.015
 -0.001  -0.001  -3.627  -0.001  -0.003   7.087  -0.000   0.004
  0.003   0.005  -0.001  -3.639  -0.005  -0.000   7.106   0.006
  0.003   0.004  -0.003  -0.005  -3.622   0.004   0.006   7.079
  0.003   0.004   7.087  -0.000   0.004 -15.939   0.006  -0.004
 -0.019  -0.026  -0.000   7.106   0.006   0.006 -15.966  -0.006
 -0.011  -0.015   0.004   0.006   7.079  -0.004  -0.006 -15.928
 total augmentation occupancy for first ion, spin component:           1
  9.462  -4.450  -0.353   1.225   0.356  -0.062   0.183   0.050
 -4.450   2.238   0.251  -0.668  -0.255   0.035  -0.096  -0.026
 -0.353   0.251   1.694   0.236   0.187   0.149   0.010   0.028
  1.225  -0.668   0.236   2.061   0.255   0.012   0.181   0.018
  0.356  -0.255   0.187   0.255   1.443   0.029   0.018   0.104
 -0.062   0.035   0.149   0.012   0.029   0.016   0.001   0.004
  0.183  -0.096   0.010   0.181   0.018   0.001   0.019   0.002
  0.050  -0.026   0.028   0.018   0.104   0.004   0.002   0.010


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


    CHARGE:  cpu time    0.0412: real time    0.0412
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1007: real time    0.1007
    STRESS:  cpu time    0.2304: real time    0.2304
    FORCOR:  cpu time    0.0214: real time    0.0214
    FORHAR:  cpu time    0.0051: real time    0.0051
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   123.33301   123.33301   123.33301
  Ewald    -680.96245  -403.49115  -271.42255   186.85750   116.46098   101.67636
  Hartree     9.02256    66.12829    63.40797    41.09473    33.28315    12.88354
  E(xc)    -125.97865  -125.08663  -125.05798     0.61212     0.00491    -0.05610
  Local     167.92870  -135.82253  -218.93555  -209.37897  -134.88846   -90.78625
  n-local   -28.87532   -28.01340   -31.37876     0.15925    -6.63002    -6.59927
  augment    -3.32345    -3.46770    -4.06140    -0.12072    -0.12049    -0.26423
  Kinetic   571.14473   536.58658   536.90538   -23.43234    49.27295    25.14845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      32.28914    30.16646    72.79012    -4.20843    57.38302    42.00250
  in kB    1213.60172  1133.82009  2735.84928  -158.17581  2156.76643  1578.68282
  external pressure =     1694.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.201E+02 -.306E+02 0.799E+02   -.242E+02 0.306E+02 -.902E+02   0.428E+01 -.388E+01 -.202E+01   0.589E-03 0.716E-03 -.376E-03
   -.201E+02 0.306E+02 -.799E+02   0.242E+02 -.306E+02 0.902E+02   -.428E+01 0.388E+01 0.202E+01   -.589E-03 -.716E-03 0.376E-03
   0.201E+02 -.306E+02 0.799E+02   -.242E+02 0.306E+02 -.902E+02   0.428E+01 -.388E+01 -.202E+01   0.589E-03 0.716E-03 -.376E-03
   -.201E+02 0.306E+02 -.799E+02   0.242E+02 -.306E+02 0.902E+02   -.428E+01 0.388E+01 0.202E+01   -.589E-03 -.716E-03 0.376E-03
   0.201E+02 -.306E+02 0.799E+02   -.242E+02 0.306E+02 -.902E+02   0.428E+01 -.388E+01 -.202E+01   0.589E-03 0.716E-03 -.376E-03
   -.201E+02 0.306E+02 -.799E+02   0.242E+02 -.306E+02 0.902E+02   -.428E+01 0.388E+01 0.202E+01   -.589E-03 -.716E-03 0.376E-03
   0.201E+02 -.306E+02 0.799E+02   -.242E+02 0.306E+02 -.902E+02   0.428E+01 -.388E+01 -.202E+01   0.589E-03 0.716E-03 -.376E-03
   -.201E+02 0.306E+02 -.799E+02   0.242E+02 -.306E+02 0.902E+02   -.428E+01 0.388E+01 0.202E+01   -.589E-03 -.716E-03 0.376E-03
 -----------------------------------------------------------------------------------------------
   -.115E-11 0.815E-12 0.118E-12   0.000E+00 0.107E-13 -.284E-13   0.000E+00 -.178E-14 0.000E+00   -.175E-13 0.192E-13 -.324E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.23955     -1.03337      1.55344         0.189282     -3.900118    -12.316547
      2.59615     -0.82009      2.65654        -0.189282      3.900118     12.316547
      2.74516     -0.46213     -0.81415         0.189282     -3.900118    -12.316547
      3.10176     -0.24885      0.28896        -0.189282      3.900118     12.316547
      1.48274     -2.58570      0.45481         0.189282     -3.900118    -12.316547
      1.83934     -2.37243      1.55791        -0.189282      3.900118     12.316547
      4.02311     -2.36341      1.15770         0.189282     -3.900118    -12.316547
      4.37971     -2.15013      2.26080        -0.189282      3.900118     12.316547
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.08187085 eV

  energy  without entropy=      -49.07339979  energy(sigma->0) =      -49.07763532
 
 d Force = 0.1665437E+00[ 0.167E+00, 0.166E+00]  d Energy = 0.1665810E+00-0.373E-04
 d Force = 0.1216542E+00[ 0.136E+00, 0.107E+00]  d Ewald  = 0.1216653E+00-0.112E-04


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


    POTLOK:  cpu time    0.0219: real time    0.0219


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.166581  1 .order   -0.166544   -0.166243   -0.166845
  (g-gl).g = 0.163E+02      g.g   = 0.647E+02  gl.gl    = 0.364E+02
 g(Force)  = 0.647E+02   g(Stress)= 0.000E+00 ortho     = 0.121E+02
 gamma     =   0.44785
 trial     =   0.00237
 opt step  =   0.00949  (harmonic =   0.00949) maximal distance =0.01769477
 next E    =   -49.585076   (d E  =  -0.66979)


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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0196: real time    0.0196
     LOOP+:  cpu time    3.0330: real time    3.0331


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0202: real time    0.0202
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4201: real time    0.4201
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0416: real time    0.0416
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4850: real time    0.4850

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4981761E+00  (-0.3144583E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8401765 magnetization 

 Broyden mixing:
  rms(total) = 0.28755E-01    rms(broyden)= 0.28735E-01
  rms(prec ) = 0.54691E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1356.41095508
  -Hartree energ DENC   =      -138.36609192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.29066284
  PAW double counting   =      4146.60377274    -4152.58602285
  entropy T*S    EENTRO =        -0.00679360
  eigenvalues    EBANDS =        34.36006788
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.58004618 eV

  energy without entropy =      -49.57325258  energy(sigma->0) =      -49.57664938


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0304: real time    0.0304
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.6417: real time    0.6418
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7344: real time    0.7345

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1882413E-02  (-0.2700892E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8404004 magnetization 

 Broyden mixing:
  rms(total) = 0.18117E-01    rms(broyden)= 0.18116E-01
  rms(prec ) = 0.32744E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0217
  2.0217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1356.41095508
  -Hartree energ DENC   =      -138.38318859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.29235383
  PAW double counting   =      4147.05826707    -4153.03942132
  entropy T*S    EENTRO =        -0.00684976
  eigenvalues    EBANDS =        34.37255143
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.58192860 eV

  energy without entropy =      -49.57507884  energy(sigma->0) =      -49.57850372


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6823: real time    0.6824
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7747: real time    0.7747

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2917105E-03  (-0.1036221E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8402426 magnetization 

 Broyden mixing:
  rms(total) = 0.21813E-02    rms(broyden)= 0.21808E-02
  rms(prec ) = 0.35906E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6624
  1.0294  2.2953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1356.41095508
  -Hartree energ DENC   =      -138.44979494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.29749654
  PAW double counting   =      4145.91351551    -4151.89477229
  entropy T*S    EENTRO =        -0.00691625
  eigenvalues    EBANDS =        34.43447581
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.58163689 eV

  energy without entropy =      -49.57472063  energy(sigma->0) =      -49.57817876


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7058: real time    0.7058
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0464: real time    0.0464
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7851: real time    0.7852

 eigenvalue-minimisations  :  1682
 total energy-change (2. order) :-0.8858462E-05  (-0.8523223E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8402635 magnetization 

 Broyden mixing:
  rms(total) = 0.12789E-02    rms(broyden)= 0.12789E-02
  rms(prec ) = 0.20357E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8259
  1.0322  2.1063  2.3393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1356.41095508
  -Hartree energ DENC   =      -138.45878844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.29802541
  PAW double counting   =      4146.13926384    -4152.12015541
  entropy T*S    EENTRO =        -0.00691329
  eigenvalues    EBANDS =        34.44256340
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.58164574 eV

  energy without entropy =      -49.57473246  energy(sigma->0) =      -49.57818910


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0230: real time    0.0230
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.3823: real time    0.3823
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4080: real time    0.4080

 eigenvalue-minimisations  :  1058
 total energy-change (2. order) : 0.1907640E-06  (-0.1917491E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8402635 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1356.41095508
  -Hartree energ DENC   =      -138.46724428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.29854181
  PAW double counting   =      4146.67279548    -4152.65325778
  entropy T*S    EENTRO =        -0.00691062
  eigenvalues    EBANDS =        34.45007110
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.58164555 eV

  energy without entropy =      -49.57473494  energy(sigma->0) =      -49.57819025


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9232       2 -44.9232       3 -44.9232       4 -44.9232       5 -44.9232
       6 -44.9232       7 -44.9232       8 -44.9232
 
 
 
 E-fermi :  10.6156     XC(G=0): -13.5598     alpha+bet :-18.8091

 Fermi energy:        10.6156307228

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9985      2.00000
      2      -6.8455      2.00000
      3      -4.9294      2.00000
      4      -4.3435      2.00000
      5      -2.4746      2.00000
      6      -2.1624      2.00000
      7      -1.8352      2.00000
      8       1.9893      2.00000
      9       2.4991      2.00000
     10       5.3129      2.00000
     11       5.4895      2.00000
     12       6.1377      2.00000
     13       7.3104      2.00000
     14       8.2732      2.00000
     15       9.4262      2.00000
     16       9.7846      2.00000
     17      10.1415      2.00000
     18      10.6776      0.38093
     19      10.7971      0.01027
     20      11.2127      0.00000
     21      16.6579      0.00000
     22      17.2912      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.8193      2.00000
      2      -7.8900      2.00000
      3      -7.3772      2.00000
      4      -4.6784      2.00000
      5      -2.3239      2.00000
      6      -0.7923      2.00000
      7       0.2306      2.00000
      8       1.8083      2.00000
      9       3.6750      2.00000
     10       4.3676      2.00000
     11       5.2562      2.00000
     12       5.7882      2.00000
     13       6.0864      2.00000
     14       6.3649      2.00000
     15       8.5219      2.00000
     16       9.2870      2.00000
     17      12.0855      0.00000
     18      12.0963      0.00000
     19      12.6074      0.00000
     20      12.8842      0.00000
     21      16.7875      0.00000
     22      17.1901      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5023      2.00000
      2      -8.5102      2.00000
      3      -7.3130      2.00000
      4      -5.2387      2.00000
      5      -1.7207      2.00000
      6       0.1825      2.00000
      7       2.1095      2.00000
      8       2.4718      2.00000
      9       2.9035      2.00000
     10       3.1234      2.00000
     11       3.7738      2.00000
     12       4.5026      2.00000
     13       5.6028      2.00000
     14       6.6325      2.00000
     15       7.7411      2.00000
     16      10.0917      2.00000
     17      10.4078      1.99671
     18      13.9658      0.00000
     19      14.5471      0.00000
     20      14.8732      0.00000
     21      16.3460      0.00000
     22      17.6980      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8989      2.00000
      2      -6.4529      2.00000
      3      -5.9747      2.00000
      4      -5.5171      2.00000
      5      -1.0608      2.00000
      6      -0.7422      2.00000
      7      -0.2758      2.00000
      8       0.6610      2.00000
      9       2.3223      2.00000
     10       3.4359      2.00000
     11       5.1111      2.00000
     12       6.1779      2.00000
     13       6.9639      2.00000
     14       7.4951      2.00000
     15       8.0903      2.00000
     16       9.3927      2.00000
     17      11.5559      0.00000
     18      12.1543      0.00000
     19      12.1946      0.00000
     20      12.2455      0.00000
     21      16.8207      0.00000
     22      17.1775      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8153      2.00000
      2      -9.0509      2.00000
      3      -4.5891      2.00000
      4      -4.1624      2.00000
      5      -3.1531      2.00000
      6      -1.8731      2.00000
      7      -1.3095      2.00000
      8       2.2169      2.00000
      9       3.0446      2.00000
     10       4.1619      2.00000
     11       5.3054      2.00000
     12       5.3896      2.00000
     13       6.7187      2.00000
     14       7.1238      2.00000
     15       8.6532      2.00000
     16       9.4366      2.00000
     17      12.0435      0.00000
     18      12.3263      0.00000
     19      13.8631      0.00000
     20      14.0824      0.00000
     21      16.7416      0.00000
     22      17.3231      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4619      2.00000
      2      -8.9451      2.00000
      3      -7.6636      2.00000
      4      -4.6954      2.00000
      5      -2.5558      2.00000
      6      -1.0541      2.00000
      7       0.2215      2.00000
      8       0.7793      2.00000
      9       3.1161      2.00000
     10       3.2475      2.00000
     11       3.9908      2.00000
     12       6.2476      2.00000
     13       6.7369      2.00000
     14       7.9122      2.00000
     15       8.2726      2.00000
     16      10.9028      0.00005
     17      12.3858      0.00000
     18      14.2498      0.00000
     19      14.8770      0.00000
     20      15.1438      0.00000
     21      16.1133      0.00000
     22      17.0696      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.9343      2.00000
      2      -7.8811      2.00000
      3      -7.3499      2.00000
      4      -6.4116      2.00000
      5      -2.5120      2.00000
      6      -0.0075      2.00000
      7       1.4365      2.00000
      8       1.4802      2.00000
      9       2.8240      2.00000
     10       2.9411      2.00000
     11       3.7086      2.00000
     12       4.3244      2.00000
     13       5.0075      2.00000
     14       7.2812      2.00000
     15      10.3943      1.99825
     16      11.0790      0.00000
     17      11.7681      0.00000
     18      14.5458      0.00000
     19      16.2056      0.00000
     20      16.2652      0.00000
     21      16.8917      0.00000
     22      17.8743      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0031      2.00000
      2      -8.1215      2.00000
      3      -6.0941      2.00000
      4      -5.3747      2.00000
      5      -1.3873      2.00000
      6      -0.3357      2.00000
      7       0.5250      2.00000
      8       0.5894      2.00000
      9       2.3781      2.00000
     10       2.9665      2.00000
     11       3.3527      2.00000
     12       6.1249      2.00000
     13       6.7905      2.00000
     14       7.2347      2.00000
     15       7.8119      2.00000
     16      10.8920      0.00009
     17      11.5966      0.00000
     18      13.6440      0.00000
     19      14.3125      0.00000
     20      15.1576      0.00000
     21      17.1822      0.00000
     22      17.4819      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0359      2.00000
      2      -8.7319      2.00000
      3      -4.9598      2.00000
      4      -3.5000      2.00000
      5      -3.1857      2.00000
      6      -2.0982      2.00000
      7       0.5060      2.00000
      8       0.5475      2.00000
      9       2.5193      2.00000
     10       3.0865      2.00000
     11       3.5213      2.00000
     12       5.6403      2.00000
     13       7.9280      2.00000
     14       8.9573      2.00000
     15       9.1515      2.00000
     16       9.1870      2.00000
     17      11.4627      0.00000
     18      12.0288      0.00000
     19      14.0530      0.00000
     20      15.9883      0.00000
     21      17.6493      0.00000
     22      18.2656      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4958      2.00000
      2      -7.6539      2.00000
      3      -6.6095      2.00000
      4      -5.7877      2.00000
      5      -1.9595      2.00000
      6      -0.8380      2.00000
      7      -0.7848      2.00000
      8       0.7613      2.00000
      9       1.2895      2.00000
     10       3.7278      2.00000
     11       3.9956      2.00000
     12       5.8599      2.00000
     13       6.7439      2.00000
     14       7.6138      2.00000
     15      10.1236      2.00000
     16      11.5057      0.00000
     17      12.9984      0.00000
     18      13.2201      0.00000
     19      15.8186      0.00000
     20      15.9369      0.00000
     21      16.6741      0.00000
     22      18.9762      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7787      2.00000
      2      -8.4703      2.00000
      3      -8.3822      2.00000
      4      -6.7744      2.00000
      5      -0.9613      2.00000
      6      -0.0640      2.00000
      7       0.2647      2.00000
      8       2.5961      2.00000
      9       2.9583      2.00000
     10       3.6241      2.00000
     11       3.6552      2.00000
     12       4.4161      2.00000
     13       5.1021      2.00000
     14       6.5646      2.00000
     15       8.3914      2.00000
     16      10.4575      1.97465
     17      13.5695      0.00000
     18      14.5030      0.00000
     19      15.3633      0.00000
     20      15.5256      0.00000
     21      16.2180      0.00000
     22      18.5147      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3349      2.00000
      2      -9.0979      2.00000
      3      -6.1059      2.00000
      4      -6.0562      2.00000
      5      -0.8084      2.00000
      6      -0.1126      2.00000
      7       0.9129      2.00000
      8       1.8122      2.00000
      9       2.5611      2.00000
     10       3.7755      2.00000
     11       4.5402      2.00000
     12       4.8524      2.00000
     13       5.4338      2.00000
     14       6.3525      2.00000
     15       8.4657      2.00000
     16       9.2973      2.00000
     17      11.7068      0.00000
     18      12.4148      0.00000
     19      12.9869      0.00000
     20      15.3376      0.00000
     21      17.6041      0.00000
     22      19.7991      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0748      2.00000
      2      -6.6383      2.00000
      3      -5.2531      2.00000
      4      -3.7062      2.00000
      5      -2.5803      2.00000
      6      -2.3414      2.00000
      7      -0.9587      2.00000
      8       1.3676      2.00000
      9       1.8586      2.00000
     10       3.2599      2.00000
     11       5.1784      2.00000
     12       6.6957      2.00000
     13       8.3981      2.00000
     14       8.7755      2.00000
     15       9.1814      2.00000
     16       9.2830      2.00000
     17       9.3477      2.00000
     18      10.9203      0.00002
     19      12.3050      0.00000
     20      13.6356      0.00000
     21      16.4953      0.00000
     22      17.8215      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1884      2.00000
      2      -7.1739      2.00000
      3      -6.8424      2.00000
      4      -5.3448      2.00000
      5      -1.8471      2.00000
      6      -0.0859      2.00000
      7       0.6903      2.00000
      8       0.9771      2.00000
      9       1.0730      2.00000
     10       2.1277      2.00000
     11       5.4176      2.00000
     12       6.9242      2.00000
     13       7.4428      2.00000
     14       7.5076      2.00000
     15       8.4318      2.00000
     16       9.4284      2.00000
     17      11.7199      0.00000
     18      11.8613      0.00000
     19      13.6793      0.00000
     20      14.9751      0.00000
     21      16.2487      0.00000
     22      17.9206      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9849      2.00000
      2      -9.0874      2.00000
      3      -7.0649      2.00000
      4      -6.3208      2.00000
      5      -0.7327      2.00000
      6       1.0910      2.00000
      7       1.6276      2.00000
      8       2.4929      2.00000
      9       3.3784      2.00000
     10       3.5147      2.00000
     11       4.0411      2.00000
     12       4.7800      2.00000
     13       5.5817      2.00000
     14       5.9146      2.00000
     15       6.9375      2.00000
     16       8.1183      2.00000
     17      11.8014      0.00000
     18      13.5776      0.00000
     19      13.8607      0.00000
     20      14.3977      0.00000
     21      16.2373      0.00000
     22      18.7445      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6671      2.00000
      2      -6.6907      2.00000
      3      -6.5653      2.00000
      4      -6.0129      2.00000
      5      -0.6918      2.00000
      6      -0.2541      2.00000
      7      -0.1509      2.00000
      8       2.4252      2.00000
      9       2.7515      2.00000
     10       4.0727      2.00000
     11       4.9131      2.00000
     12       6.4257      2.00000
     13       6.4733      2.00000
     14       7.1067      2.00000
     15       7.8448      2.00000
     16       8.9188      2.00000
     17       9.1280      2.00000
     18      10.2478      2.00000
     19      11.0335      0.00000
     20      13.5118      0.00000
     21      18.1802      0.00000
     22      18.6911      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1806      2.00000
      2      -7.7300      2.00000
      3      -6.8992      2.00000
      4      -4.6615      2.00000
      5      -1.5002      2.00000
      6      -1.4888      2.00000
      7       0.6208      2.00000
      8       2.5321      2.00000
      9       2.6851      2.00000
     10       3.2173      2.00000
     11       4.4494      2.00000
     12       5.2999      2.00000
     13       6.2920      2.00000
     14       7.0294      2.00000
     15       7.2882      2.00000
     16      11.1219      0.00000
     17      11.6925      0.00000
     18      13.2342      0.00000
     19      13.3992      0.00000
     20      13.5606      0.00000
     21      15.2282      0.00000
     22      18.4695      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5307      2.00000
      2      -8.4791      2.00000
      3      -5.6660      2.00000
      4      -5.2689      2.00000
      5      -2.4675      2.00000
      6      -2.2211      2.00000
      7      -1.2649      2.00000
      8       2.4643      2.00000
      9       3.2422      2.00000
     10       3.9066      2.00000
     11       3.9586      2.00000
     12       5.0874      2.00000
     13       8.3144      2.00000
     14       8.6744      2.00000
     15       8.9526      2.00000
     16       9.4624      2.00000
     17      11.9804      0.00000
     18      13.7803      0.00000
     19      14.4773      0.00000
     20      14.9211      0.00000
     21      15.1065      0.00000
     22      17.5667      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.3315      2.00000
      2      -8.8010      2.00000
      3      -8.6884      2.00000
      4      -3.7246      2.00000
      5      -1.6688      2.00000
      6      -1.0498      2.00000
      7       0.0953      2.00000
      8       0.5619      2.00000
      9       2.0598      2.00000
     10       3.3321      2.00000
     11       5.6867      2.00000
     12       5.9061      2.00000
     13       6.6568      2.00000
     14       6.9933      2.00000
     15       8.1356      2.00000
     16      10.5743      1.44156
     17      11.1653      0.00000
     18      14.8204      0.00000
     19      14.9749      0.00000
     20      16.2897      0.00000
     21      16.9225      0.00000
     22      17.8435      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5718      2.00000
      2      -9.1216      2.00000
      3      -6.5591      2.00000
      4      -5.1176      2.00000
      5      -0.0865      2.00000
      6       0.0032      2.00000
      7       0.4323      2.00000
      8       2.3667      2.00000
      9       2.5930      2.00000
     10       3.3895      2.00000
     11       3.8845      2.00000
     12       4.6226      2.00000
     13       5.2495      2.00000
     14       5.6986      2.00000
     15       9.6743      2.00000
     16       9.7185      2.00000
     17      10.2143      2.00000
     18      13.0771      0.00000
     19      13.9619      0.00000
     20      14.5317      0.00000
     21      18.6768      0.00000
     22      19.3287      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1906      2.00000
      2      -8.2305      2.00000
      3      -6.4283      2.00000
      4      -6.2581      2.00000
      5      -2.5679      2.00000
      6      -1.5217      2.00000
      7       0.2820      2.00000
      8       1.8128      2.00000
      9       2.2404      2.00000
     10       4.2348      2.00000
     11       6.0371      2.00000
     12       6.1095      2.00000
     13       6.2931      2.00000
     14       7.6327      2.00000
     15       8.0217      2.00000
     16      10.7867      0.01553
     17      11.5523      0.00000
     18      12.8785      0.00000
     19      13.5790      0.00000
     20      15.8083      0.00000
     21      16.6843      0.00000
     22      17.3056      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4198      2.00000
      2      -8.9568      2.00000
      3      -5.6674      2.00000
      4      -4.0577      2.00000
      5      -4.0249      2.00000
      6      -4.0166      2.00000
      7      -1.1649      2.00000
      8      -0.7976      2.00000
      9       3.3523      2.00000
     10       5.1141      2.00000
     11       7.0049      2.00000
     12       7.3242      2.00000
     13       7.9526      2.00000
     14       8.8356      2.00000
     15       9.6112      2.00000
     16      10.0411      2.00000
     17      11.2747      0.00000
     18      12.1149      0.00000
     19      14.5628      0.00000
     20      16.5896      0.00000
     21      16.7410      0.00000
     22      17.8772      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9603      2.00000
      2      -8.2754      2.00000
      3      -8.1086      2.00000
      4      -4.5500      2.00000
      5      -3.8224      2.00000
      6      -1.8533      2.00000
      7      -1.3265      2.00000
      8       0.2363      2.00000
      9       2.5634      2.00000
     10       5.1551      2.00000
     11       6.3329      2.00000
     12       6.3660      2.00000
     13       6.7780      2.00000
     14       8.5086      2.00000
     15      10.2212      2.00000
     16      10.5597      1.57141
     17      10.7315      0.10124
     18      13.4247      0.00000
     19      16.3142      0.00000
     20      16.3702      0.00000
     21      17.7943      0.00000
     22      18.3511      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8495      2.00000
      2      -8.1685      2.00000
      3      -7.2152      2.00000
      4      -6.6956      2.00000
      5      -2.0202      2.00000
      6      -0.0707      2.00000
      7       0.0453      2.00000
      8       2.4398      2.00000
      9       3.0193      2.00000
     10       3.6536      2.00000
     11       3.9580      2.00000
     12       5.4295      2.00000
     13       6.6723      2.00000
     14       6.9985      2.00000
     15       7.2189      2.00000
     16      11.0436      0.00000
     17      11.2998      0.00000
     18      14.5378      0.00000
     19      15.2229      0.00000
     20      15.4840      0.00000
     21      17.2789      0.00000
     22      18.7194      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0067      2.00000
      2      -8.4017      2.00000
      3      -7.6445      2.00000
      4      -4.8654      2.00000
      5      -1.3828      2.00000
      6      -0.9103      2.00000
      7      -0.2978      2.00000
      8      -0.2341      2.00000
      9       1.7512      2.00000
     10       4.4966      2.00000
     11       5.2495      2.00000
     12       7.1858      2.00000
     13       7.3986      2.00000
     14       7.5715      2.00000
     15       8.4755      2.00000
     16       9.7559      2.00000
     17      10.0003      2.00000
     18      14.1373      0.00000
     19      14.4383      0.00000
     20      16.5536      0.00000
     21      17.3913      0.00000
     22      18.4985      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0435      2.00000
      2      -8.1921      2.00000
      3      -5.7713      2.00000
      4      -4.1055      2.00000
      5      -3.6994      2.00000
      6      -3.0391      2.00000
      7      -2.1542      2.00000
      8      -1.3306      2.00000
      9       3.6296      2.00000
     10       4.3176      2.00000
     11       5.4313      2.00000
     12       7.7129      2.00000
     13       8.5643      2.00000
     14       9.5365      2.00000
     15       9.8991      2.00000
     16       9.9036      2.00000
     17      10.9673      0.00000
     18      13.9816      0.00000
     19      15.6576      0.00000
     20      16.9311      0.00000
     21      17.7569      0.00000
     22      17.9846      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0201      2.00000
      2      -8.4467      2.00000
      3      -6.8945      2.00000
      4      -6.4962      2.00000
      5      -3.3173      2.00000
      6      -2.1844      2.00000
      7      -1.0406      2.00000
      8       1.2819      2.00000
      9       3.7173      2.00000
     10       3.8868      2.00000
     11       6.1097      2.00000
     12       6.9332      2.00000
     13       7.2356      2.00000
     14       8.2199      2.00000
     15       8.7263      2.00000
     16       9.2016      2.00000
     17      11.5024      0.00000
     18      14.0723      0.00000
     19      15.3112      0.00000
     20      16.9942      0.00000
     21      17.2409      0.00000
     22      18.7293      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7981      2.00000
      2      -8.5285      2.00000
      3      -8.1534      2.00000
      4      -7.1993      2.00000
      5      -2.0503      2.00000
      6       1.1614      2.00000
      7       1.7333      2.00000
      8       2.3036      2.00000
      9       3.2411      2.00000
     10       3.2870      2.00000
     11       4.0513      2.00000
     12       4.4591      2.00000
     13       5.3564      2.00000
     14       6.5266      2.00000
     15       8.4039      2.00000
     16       9.1478      2.00000
     17      13.3183      0.00000
     18      13.6431      0.00000
     19      14.0585      0.00000
     20      15.3354      0.00000
     21      17.3474      0.00000
     22      18.3849      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1104      2.00000
      2      -8.1825      2.00000
      3      -6.8799      2.00000
      4      -4.0859      2.00000
      5      -0.8911      2.00000
      6      -0.5072      2.00000
      7       0.0244      2.00000
      8       1.2375      2.00000
      9       1.7285      2.00000
     10       2.8069      2.00000
     11       4.2079      2.00000
     12       5.3482      2.00000
     13       7.1453      2.00000
     14       7.3201      2.00000
     15       9.4799      2.00000
     16      10.3519      1.99981
     17      10.4734      1.95571
     18      11.8387      0.00000
     19      12.4027      0.00000
     20      16.0662      0.00000
     21      18.3987      0.00000
     22      19.2927      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7522      2.00000
      2      -8.1555      2.00000
      3      -5.9318      2.00000
      4      -4.8805      2.00000
      5      -2.6059      2.00000
      6      -1.2237      2.00000
      7      -0.2002      2.00000
      8      -0.1565      2.00000
      9       1.4614      2.00000
     10       3.4952      2.00000
     11       4.3571      2.00000
     12       6.8779      2.00000
     13       8.3094      2.00000
     14       9.0253      2.00000
     15       9.0410      2.00000
     16      10.1175      2.00000
     17      10.7161      0.15519
     18      14.2851      0.00000
     19      14.5106      0.00000
     20      16.4725      0.00000
     21      17.0911      0.00000
     22      17.1629      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2198      2.00000
      2      -9.2014      2.00000
      3      -8.0537      2.00000
      4      -4.9619      2.00000
      5      -2.1153      2.00000
      6      -0.5281      2.00000
      7       1.2835      2.00000
      8       1.9008      2.00000
      9       2.4579      2.00000
     10       2.7110      2.00000
     11       4.6566      2.00000
     12       4.9916      2.00000
     13       6.8910      2.00000
     14       7.1217      2.00000
     15       7.7475      2.00000
     16      10.3993      1.99778
     17      12.5544      0.00000
     18      13.1341      0.00000
     19      14.9618      0.00000
     20      15.4830      0.00000
     21      16.1177      0.00000
     22      19.3720      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2019      2.00000
      2      -9.2881      2.00000
      3      -6.7926      2.00000
      4      -6.0080      2.00000
      5       0.1696      2.00000
      6       1.0027      2.00000
      7       1.8631      2.00000
      8       2.6714      2.00000
      9       3.1291      2.00000
     10       3.2654      2.00000
     11       4.1262      2.00000
     12       4.2748      2.00000
     13       4.6177      2.00000
     14       5.0488      2.00000
     15       6.4178      2.00000
     16      10.6750      0.40080
     17      11.2823      0.00000
     18      12.9376      0.00000
     19      13.1081      0.00000
     20      14.6680      0.00000
     21      16.8609      0.00000
     22      20.7158      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
  9.429  12.521  -0.001   0.003   0.003   0.003  -0.019  -0.011
 12.521  16.625  -0.001   0.005   0.004   0.004  -0.025  -0.014
 -0.001  -0.001  -3.626  -0.001  -0.003   7.085  -0.000   0.004
  0.003   0.005  -0.001  -3.639  -0.004  -0.000   7.105   0.005
  0.003   0.004  -0.003  -0.004  -3.621   0.004   0.005   7.077
  0.003   0.004   7.085  -0.000   0.004 -15.937   0.006  -0.004
 -0.019  -0.025  -0.000   7.105   0.005   0.006 -15.964  -0.005
 -0.011  -0.014   0.004   0.005   7.077  -0.004  -0.005 -15.925
 total augmentation occupancy for first ion, spin component:           1
  9.462  -4.449  -0.320   1.217   0.320  -0.057   0.182   0.045
 -4.449   2.231   0.230  -0.663  -0.233   0.032  -0.095  -0.024
 -0.320   0.230   1.687   0.231   0.187   0.148   0.009   0.029
  1.217  -0.663   0.231   2.075   0.236   0.011   0.184   0.015
  0.320  -0.233   0.187   0.236   1.443   0.029   0.016   0.103
 -0.057   0.032   0.148   0.011   0.029   0.016   0.001   0.004
  0.182  -0.095   0.009   0.184   0.016   0.001   0.020   0.002
  0.045  -0.024   0.029   0.015   0.103   0.004   0.002   0.010


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


    CHARGE:  cpu time    0.0416: real time    0.0416
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1003: real time    0.1003
    STRESS:  cpu time    0.2404: real time    0.2404
    FORCOR:  cpu time    0.0213: real time    0.0213
    FORHAR:  cpu time    0.0051: real time    0.0051
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   123.33301   123.33301   123.33301
  Ewald    -689.53031  -408.05204  -258.83092   191.73881   110.73389    89.17738
  Hartree     6.91593    65.56915    65.98079    42.35637    31.78590    11.21174
  E(xc)    -126.02703  -125.09751  -125.03059     0.63130    -0.01286    -0.08433
  Local     177.34099  -131.61026  -232.40261  -215.16274  -127.92180   -78.96988
  n-local   -29.51847   -28.52967   -31.94794     0.18374    -6.82605    -6.57105
  augment    -3.32969    -3.48280    -4.09789    -0.11906    -0.11937    -0.24336
  Kinetic   573.37215   536.30490   535.03589   -24.47991    50.30528    26.78288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      32.55658    28.43478    72.03974    -4.85151    57.94499    41.30338
  in kB    1223.65355  1068.73383  2707.64603  -182.34602  2177.88834  1552.40598
  external pressure =     1666.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.179E+02 -.287E+02 0.796E+02   -.218E+02 0.285E+02 -.897E+02   0.405E+01 -.376E+01 -.201E+01   -.530E-04 -.290E-03 0.332E-03
   -.179E+02 0.287E+02 -.796E+02   0.218E+02 -.285E+02 0.897E+02   -.405E+01 0.376E+01 0.201E+01   0.530E-04 0.290E-03 -.332E-03
   0.179E+02 -.287E+02 0.796E+02   -.218E+02 0.285E+02 -.897E+02   0.405E+01 -.376E+01 -.201E+01   -.530E-04 -.290E-03 0.332E-03
   -.179E+02 0.287E+02 -.796E+02   0.218E+02 -.285E+02 0.897E+02   -.405E+01 0.376E+01 0.201E+01   0.530E-04 0.290E-03 -.332E-03
   0.179E+02 -.287E+02 0.796E+02   -.218E+02 0.285E+02 -.897E+02   0.405E+01 -.376E+01 -.201E+01   -.530E-04 -.290E-03 0.332E-03
   -.179E+02 0.287E+02 -.796E+02   0.218E+02 -.285E+02 0.897E+02   -.405E+01 0.376E+01 0.201E+01   0.530E-04 0.290E-03 -.332E-03
   0.179E+02 -.287E+02 0.796E+02   -.218E+02 0.285E+02 -.897E+02   0.405E+01 -.376E+01 -.201E+01   -.530E-04 -.290E-03 0.332E-03
   -.179E+02 0.287E+02 -.796E+02   0.218E+02 -.285E+02 0.897E+02   -.405E+01 0.376E+01 0.201E+01   0.530E-04 0.290E-03 -.332E-03
 -----------------------------------------------------------------------------------------------
   -.204E-12 0.504E-12 0.111E-12   -.711E-14 0.000E+00 0.000E+00   0.888E-15 0.444E-15 0.444E-15   -.195E-13 0.107E-13 -.106E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.25282     -1.03453      1.54893         0.204708     -3.974866    -12.165110
      2.58288     -0.81894      2.66105        -0.204708      3.974866     12.165110
      2.75843     -0.46329     -0.81866         0.204708     -3.974866    -12.165110
      3.08849     -0.24770      0.29347        -0.204708      3.974866     12.165110
      1.49601     -2.58686      0.45030         0.204708     -3.974866    -12.165110
      1.82607     -2.37127      1.56242        -0.204708      3.974866     12.165110
      4.03638     -2.36457      1.15319         0.204708     -3.974866    -12.165110
      4.36644     -2.14898      2.26531        -0.204708      3.974866     12.165110
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.58164555 eV

  energy  without entropy=      -49.57473494  energy(sigma->0) =      -49.57819025
 
 d Force = 0.4989670E+00[ 0.497E+00, 0.501E+00]  d Energy = 0.4997747E+00-0.808E-03
 d Force = 0.5365168E+00[ 0.665E+00, 0.408E+00]  d Ewald  = 0.5370146E+00-0.498E-03


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


    POTLOK:  cpu time    0.0221: real time    0.0221


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




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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0208: real time    0.0208
     LOOP+:  cpu time    3.6499: real time    3.6500


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0205: real time    0.0205
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4369: real time    0.4369
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5019: real time    0.5020

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.9646139E+00  (-0.1266306E+01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8486458 magnetization 

 Broyden mixing:
  rms(total) = 0.60863E-01    rms(broyden)= 0.60829E-01
  rms(prec ) = 0.11577E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1358.23587323
  -Hartree energ DENC   =      -137.79913520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.27897489
  PAW double counting   =      4146.74128795    -4152.72168407
  entropy T*S    EENTRO =        -0.00900073
  eigenvalues    EBANDS =        34.66385690
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.54625967 eV

  energy without entropy =      -50.53725894  energy(sigma->0) =      -50.54175930


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5440: real time    0.5440
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0499: real time    0.0499
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6182: real time    0.6182

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.7267930E-02  (-0.1110216E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8496389 magnetization 

 Broyden mixing:
  rms(total) = 0.38377E-01    rms(broyden)= 0.38375E-01
  rms(prec ) = 0.69812E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8837
  1.8837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1358.23587323
  -Hartree energ DENC   =      -137.78862643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.27848567
  PAW double counting   =      4145.28323125    -4151.25751310
  entropy T*S    EENTRO =        -0.00897667
  eigenvalues    EBANDS =        34.64043109
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.55352760 eV

  energy without entropy =      -50.54455093  energy(sigma->0) =      -50.54903926


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0260: real time    0.0260
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.6364: real time    0.6365
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7249: real time    0.7249

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1404226E-02  (-0.4401568E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8492545 magnetization 

 Broyden mixing:
  rms(total) = 0.50833E-02    rms(broyden)= 0.50824E-02
  rms(prec ) = 0.79440E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6536
  1.0226  2.2845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1358.23587323
  -Hartree energ DENC   =      -137.92376640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.28855722
  PAW double counting   =      4135.64169585    -4141.61514301
  entropy T*S    EENTRO =        -0.00891480
  eigenvalues    EBANDS =        34.76600717
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.55212337 eV

  energy without entropy =      -50.54320857  energy(sigma->0) =      -50.54766597


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7117: real time    0.7117
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8051: real time    0.8052

 eigenvalue-minimisations  :  1674
 total energy-change (2. order) :-0.4572221E-04  (-0.3811817E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8493092 magnetization 

 Broyden mixing:
  rms(total) = 0.26513E-02    rms(broyden)= 0.26512E-02
  rms(prec ) = 0.42235E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7980
  1.0296  2.0455  2.3188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1358.23587323
  -Hartree energ DENC   =      -137.94275444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.28961295
  PAW double counting   =      4135.03524171    -4141.00769777
  entropy T*S    EENTRO =        -0.00891189
  eigenvalues    EBANDS =        34.78289975
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.55216910 eV

  energy without entropy =      -50.54325720  energy(sigma->0) =      -50.54771315


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0300: real time    0.0300
    SETDIJ:  cpu time    0.0031: real time    0.0030
     EDDAV:  cpu time    0.6147: real time    0.6147
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6920: real time    0.6920

 eigenvalue-minimisations  :  1586
 total energy-change (2. order) :-0.1229531E-05  (-0.8363651E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8493069 magnetization 

 Broyden mixing:
  rms(total) = 0.42483E-03    rms(broyden)= 0.42481E-03
  rms(prec ) = 0.65227E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6724
  2.5736  2.0511  0.9916  1.0734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1358.23587323
  -Hartree energ DENC   =      -137.95901576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.29049164
  PAW double counting   =      4135.11078386    -4141.08218579
  entropy T*S    EENTRO =        -0.00891205
  eigenvalues    EBANDS =        34.79722718
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.55217033 eV

  energy without entropy =      -50.54325828  energy(sigma->0) =      -50.54771430


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0218: real time    0.0218
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3410: real time    0.3410
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3654: real time    0.3654

 eigenvalue-minimisations  :   914
 total energy-change (2. order) : 0.2628433E-06  (-0.5510827E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8493069 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1358.23587323
  -Hartree energ DENC   =      -137.95985784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.29053096
  PAW double counting   =      4135.12809649    -4141.09932782
  entropy T*S    EENTRO =        -0.00891206
  eigenvalues    EBANDS =        34.79785961
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.55217006 eV

  energy without entropy =      -50.54325800  energy(sigma->0) =      -50.54771403


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8830       2 -44.8830       3 -44.8830       4 -44.8830       5 -44.8830
       6 -44.8830       7 -44.8830       8 -44.8830
 
 
 
 E-fermi :  10.6726     XC(G=0): -13.5538     alpha+bet :-18.8091

 Fermi energy:        10.6725532371

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9613      2.00000
      2      -6.7591      2.00000
      3      -4.8435      2.00000
      4      -4.2570      2.00000
      5      -2.3526      2.00000
      6      -2.0234      2.00000
      7      -1.9799      2.00000
      8       1.7014      2.00000
      9       2.6199      2.00000
     10       5.0360      2.00000
     11       5.1780      2.00000
     12       6.0721      2.00000
     13       7.1537      2.00000
     14       8.4773      2.00000
     15       9.4164      2.00000
     16      10.1009      2.00000
     17      10.2314      2.00000
     18      10.8354      0.02127
     19      11.0449      0.00000
     20      11.6318      0.00000
     21      16.4252      0.00000
     22      17.7601      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7790      2.00000
      2      -7.8275      2.00000
      3      -7.2744      2.00000
      4      -4.5841      2.00000
      5      -2.5298      2.00000
      6      -0.6180      2.00000
      7       0.3956      2.00000
      8       1.5109      2.00000
      9       3.7185      2.00000
     10       4.5050      2.00000
     11       4.9202      2.00000
     12       5.7721      2.00000
     13       5.9498      2.00000
     14       6.5528      2.00000
     15       8.6358      2.00000
     16       9.0999      2.00000
     17      12.1481      0.00000
     18      12.5736      0.00000
     19      12.6267      0.00000
     20      13.3058      0.00000
     21      16.5627      0.00000
     22      17.5589      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.4554      2.00000
      2      -8.4605      2.00000
      3      -7.2082      2.00000
      4      -5.1524      2.00000
      5      -1.9067      2.00000
      6       0.0006      2.00000
      7       2.2794      2.00000
      8       2.7316      2.00000
      9       3.0316      2.00000
     10       3.2815      2.00000
     11       3.7408      2.00000
     12       4.4654      2.00000
     13       5.3106      2.00000
     14       6.2890      2.00000
     15       7.9149      2.00000
     16       9.9507      2.00000
     17      10.4275      1.99947
     18      14.4343      0.00000
     19      14.9622      0.00000
     20      14.9985      0.00000
     21      16.6665      0.00000
     22      18.2097      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8597      2.00000
      2      -6.3546      2.00000
      3      -5.8999      2.00000
      4      -5.4483      2.00000
      5      -1.1930      2.00000
      6      -0.6351      2.00000
      7      -0.0981      2.00000
      8       0.4785      2.00000
      9       2.3937      2.00000
     10       3.4141      2.00000
     11       4.8518      2.00000
     12       5.7805      2.00000
     13       7.1274      2.00000
     14       7.6525      2.00000
     15       8.0871      2.00000
     16       9.2770      2.00000
     17      11.7825      0.00000
     18      12.2960      0.00000
     19      12.3954      0.00000
     20      12.6606      0.00000
     21      16.8019      0.00000
     22      17.3337      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7785      2.00000
      2      -8.9938      2.00000
      3      -4.4964      2.00000
      4      -4.0736      2.00000
      5      -3.0364      2.00000
      6      -1.6871      2.00000
      7      -1.4744      2.00000
      8       1.9185      2.00000
      9       3.0887      2.00000
     10       3.8648      2.00000
     11       5.0006      2.00000
     12       5.5276      2.00000
     13       6.7851      2.00000
     14       7.2242      2.00000
     15       8.8739      2.00000
     16       9.7343      2.00000
     17      12.0700      0.00000
     18      12.3528      0.00000
     19      14.2582      0.00000
     20      14.2602      0.00000
     21      16.7448      0.00000
     22      17.3199      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4249      2.00000
      2      -8.8674      2.00000
      3      -7.5909      2.00000
      4      -4.6340      2.00000
      5      -2.7247      2.00000
      6      -0.9286      2.00000
      7       0.4495      2.00000
      8       0.8782      2.00000
      9       2.8681      2.00000
     10       3.2279      2.00000
     11       3.7505      2.00000
     12       6.2489      2.00000
     13       6.4157      2.00000
     14       8.1735      2.00000
     15       8.4406      2.00000
     16      10.9498      0.00009
     17      12.4614      0.00000
     18      14.7765      0.00000
     19      15.2266      0.00000
     20      15.2682      0.00000
     21      15.9777      0.00000
     22      17.0969      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.8818      2.00000
      2      -7.7751      2.00000
      3      -7.3060      2.00000
      4      -6.3649      2.00000
      5      -2.6897      2.00000
      6       0.1153      2.00000
      7       1.4832      2.00000
      8       1.5330      2.00000
      9       2.8081      2.00000
     10       3.0674      2.00000
     11       3.6389      2.00000
     12       4.4901      2.00000
     13       4.9383      2.00000
     14       6.7524      2.00000
     15      10.4159      1.99972
     16      11.2681      0.00000
     17      11.8412      0.00000
     18      15.0066      0.00000
     19      16.4748      0.00000
     20      16.8273      0.00000
     21      17.0746      0.00000
     22      17.7538      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9617      2.00000
      2      -8.0749      2.00000
      3      -5.9716      2.00000
      4      -5.3111      2.00000
      5      -1.4392      2.00000
      6      -0.1352      2.00000
      7       0.3903      2.00000
      8       0.5427      2.00000
      9       2.4021      2.00000
     10       2.7856      2.00000
     11       3.4473      2.00000
     12       5.7218      2.00000
     13       6.9831      2.00000
     14       7.2350      2.00000
     15       7.9707      2.00000
     16      10.9170      0.00055
     17      11.7740      0.00000
     18      13.7665      0.00000
     19      14.4810      0.00000
     20      15.5995      0.00000
     21      17.2861      0.00000
     22      17.6532      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9930      2.00000
      2      -8.6939      2.00000
      3      -4.8746      2.00000
      4      -3.4246      2.00000
      5      -3.0340      2.00000
      6      -1.9237      2.00000
      7       0.3333      2.00000
      8       0.6495      2.00000
      9       2.2376      2.00000
     10       2.8261      2.00000
     11       3.2052      2.00000
     12       5.6640      2.00000
     13       8.0291      2.00000
     14       9.2118      2.00000
     15       9.3073      2.00000
     16       9.3890      2.00000
     17      11.6577      0.00000
     18      12.1941      0.00000
     19      14.1453      0.00000
     20      16.5403      0.00000
     21      17.8384      0.00000
     22      18.2164      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4422      2.00000
      2      -7.6173      2.00000
      3      -6.5163      2.00000
      4      -5.7360      2.00000
      5      -1.8598      2.00000
      6      -0.9444      2.00000
      7      -0.7166      2.00000
      8       1.0153      2.00000
      9       1.0827      2.00000
     10       3.6858      2.00000
     11       3.7161      2.00000
     12       5.4717      2.00000
     13       6.9456      2.00000
     14       7.8272      2.00000
     15      10.1357      2.00000
     16      11.7744      0.00000
     17      13.1731      0.00000
     18      13.4305      0.00000
     19      15.9668      0.00000
     20      16.0235      0.00000
     21      17.2977      0.00000
     22      18.9875      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7043      2.00000
      2      -8.4283      2.00000
      3      -8.3167      2.00000
      4      -6.7228      2.00000
      5      -1.1104      2.00000
      6      -0.1632      2.00000
      7       0.3841      2.00000
      8       2.6433      2.00000
      9       3.1378      2.00000
     10       3.7452      2.00000
     11       3.7832      2.00000
     12       4.3853      2.00000
     13       4.7987      2.00000
     14       6.3345      2.00000
     15       8.5431      2.00000
     16      10.4416      1.99891
     17      13.7653      0.00000
     18      14.6239      0.00000
     19      15.5193      0.00000
     20      16.0143      0.00000
     21      16.3826      0.00000
     22      18.3779      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.2953      2.00000
      2      -9.0502      2.00000
      3      -6.0003      2.00000
      4      -5.9866      2.00000
      5      -0.7958      2.00000
      6       0.0934      2.00000
      7       0.7617      2.00000
      8       1.6909      2.00000
      9       2.3768      2.00000
     10       3.6481      2.00000
     11       4.6245      2.00000
     12       4.6964      2.00000
     13       5.5685      2.00000
     14       6.5074      2.00000
     15       8.5796      2.00000
     16       9.1976      2.00000
     17      12.0865      0.00000
     18      12.5212      0.00000
     19      13.1326      0.00000
     20      15.5825      0.00000
     21      17.6919      0.00000
     22      19.2270      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0362      2.00000
      2      -6.5826      2.00000
      3      -5.1699      2.00000
      4      -3.6337      2.00000
      5      -2.3939      2.00000
      6      -2.1908      2.00000
      7      -0.9650      2.00000
      8       1.2637      2.00000
      9       1.5625      2.00000
     10       3.0142      2.00000
     11       4.8633      2.00000
     12       6.4330      2.00000
     13       8.6243      2.00000
     14       9.1533      2.00000
     15       9.2435      2.00000
     16       9.3345      2.00000
     17       9.6246      2.00000
     18      11.0513      0.00000
     19      12.5869      0.00000
     20      13.9405      0.00000
     21      16.0932      0.00000
     22      18.3477      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.1440      2.00000
      2      -7.1177      2.00000
      3      -6.7772      2.00000
      4      -5.2294      2.00000
      5      -1.7381      2.00000
      6      -0.1551      2.00000
      7       0.4575      2.00000
      8       1.0370      2.00000
      9       1.1976      2.00000
     10       1.9368      2.00000
     11       5.2145      2.00000
     12       7.1168      2.00000
     13       7.1595      2.00000
     14       7.6889      2.00000
     15       8.3497      2.00000
     16       9.6938      2.00000
     17      11.9434      0.00000
     18      12.0665      0.00000
     19      13.7323      0.00000
     20      15.3338      0.00000
     21      16.7470      0.00000
     22      17.5694      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9411      2.00000
      2      -9.0294      2.00000
      3      -6.9909      2.00000
      4      -6.2264      2.00000
      5      -0.9028      2.00000
      6       0.9173      2.00000
      7       1.5466      2.00000
      8       2.5909      2.00000
      9       3.5143      2.00000
     10       3.6106      2.00000
     11       4.3254      2.00000
     12       4.8316      2.00000
     13       5.6494      2.00000
     14       5.7520      2.00000
     15       6.8575      2.00000
     16       7.8303      2.00000
     17      11.7876      0.00000
     18      13.6768      0.00000
     19      14.2138      0.00000
     20      14.8298      0.00000
     21      16.7167      0.00000
     22      18.9681      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6287      2.00000
      2      -6.6232      2.00000
      3      -6.4864      2.00000
      4      -5.9303      2.00000
      5      -0.8343      2.00000
      6      -0.0525      2.00000
      7      -0.0260      2.00000
      8       2.1285      2.00000
      9       2.8365      2.00000
     10       3.8003      2.00000
     11       4.6040      2.00000
     12       6.3400      2.00000
     13       6.5747      2.00000
     14       7.4103      2.00000
     15       7.9823      2.00000
     16       8.9482      2.00000
     17       9.0129      2.00000
     18      10.6559      1.18647
     19      11.0589      0.00000
     20      13.8471      0.00000
     21      18.8367      0.00000
     22      19.0852      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.1384      2.00000
      2      -7.6655      2.00000
      3      -6.8064      2.00000
      4      -4.5860      2.00000
      5      -1.7170      2.00000
      6      -1.3658      2.00000
      7       0.8034      2.00000
      8       2.4550      2.00000
      9       2.6662      2.00000
     10       3.2224      2.00000
     11       4.1861      2.00000
     12       5.0352      2.00000
     13       6.2735      2.00000
     14       7.3102      2.00000
     15       7.4470      2.00000
     16      11.1070      0.00000
     17      11.7282      0.00000
     18      13.4087      0.00000
     19      13.7159      0.00000
     20      13.8542      0.00000
     21      15.0291      0.00000
     22      18.9150      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4881      2.00000
      2      -8.3974      2.00000
      3      -5.5951      2.00000
      4      -5.2040      2.00000
      5      -2.4156      2.00000
      6      -2.3414      2.00000
      7      -1.0702      2.00000
      8       2.4777      2.00000
      9       2.9222      2.00000
     10       3.6747      2.00000
     11       4.0708      2.00000
     12       4.7817      2.00000
     13       8.3954      2.00000
     14       8.9000      2.00000
     15       9.1621      2.00000
     16       9.7845      2.00000
     17      12.0038      0.00000
     18      13.8655      0.00000
     19      14.7374      0.00000
     20      14.9715      0.00000
     21      15.0164      0.00000
     22      18.0429      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2618      2.00000
      2      -8.7534      2.00000
      3      -8.6323      2.00000
      4      -3.6387      2.00000
      5      -1.8435      2.00000
      6      -0.9077      2.00000
      7       0.2668      2.00000
      8       0.6449      2.00000
      9       1.8186      2.00000
     10       3.0816      2.00000
     11       5.3334      2.00000
     12       6.0453      2.00000
     13       6.7545      2.00000
     14       7.2200      2.00000
     15       8.2952      2.00000
     16      10.5460      1.92657
     17      11.1714      0.00000
     18      15.0642      0.00000
     19      15.3161      0.00000
     20      16.6695      0.00000
     21      17.1714      0.00000
     22      17.8348      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5253      2.00000
      2      -9.0575      2.00000
      3      -6.5012      2.00000
      4      -5.0220      2.00000
      5      -0.2998      2.00000
      6      -0.1528      2.00000
      7       0.5601      2.00000
      8       2.5383      2.00000
      9       2.6038      2.00000
     10       3.6212      2.00000
     11       4.0569      2.00000
     12       4.6080      2.00000
     13       5.0669      2.00000
     14       5.3270      2.00000
     15       9.6904      2.00000
     16       9.7088      2.00000
     17      10.3032      2.00000
     18      13.3888      0.00000
     19      14.2499      0.00000
     20      14.6058      0.00000
     21      18.9379      0.00000
     22      19.3204      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1499      2.00000
      2      -8.1451      2.00000
      3      -6.3496      2.00000
      4      -6.1926      2.00000
      5      -2.7534      2.00000
      6      -1.3874      2.00000
      7       0.2895      2.00000
      8       1.7670      2.00000
      9       2.3096      2.00000
     10       4.2358      2.00000
     11       5.9673      2.00000
     12       6.0234      2.00000
     13       6.2806      2.00000
     14       7.5219      2.00000
     15       8.0984      2.00000
     16      10.7452      0.30398
     17      11.7394      0.00000
     18      13.3564      0.00000
     19      13.5900      0.00000
     20      15.7401      0.00000
     21      16.8252      0.00000
     22      17.7232      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3829      2.00000
      2      -8.8559      2.00000
      3      -5.5920      2.00000
      4      -4.2142      2.00000
      5      -3.9639      2.00000
      6      -3.9503      2.00000
      7      -0.9610      2.00000
      8      -0.7194      2.00000
      9       3.0404      2.00000
     10       4.8147      2.00000
     11       6.4939      2.00000
     12       7.4893      2.00000
     13       8.1414      2.00000
     14       9.0059      2.00000
     15       9.7594      2.00000
     16      10.2938      2.00000
     17      11.2545      0.00000
     18      12.6381      0.00000
     19      14.4793      0.00000
     20      16.7262      0.00000
     21      16.8680      0.00000
     22      18.0913      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8598      2.00000
      2      -8.2145      2.00000
      3      -8.0715      2.00000
      4      -4.4888      2.00000
      5      -4.0069      2.00000
      6      -1.7658      2.00000
      7      -1.1903      2.00000
      8       0.4302      2.00000
      9       2.3275      2.00000
     10       4.8457      2.00000
     11       6.1269      2.00000
     12       6.4254      2.00000
     13       6.9830      2.00000
     14       8.4161      2.00000
     15      10.3494      2.00000
     16      10.6825      0.88789
     17      10.6835      0.87704
     18      14.0017      0.00000
     19      16.2464      0.00000
     20      16.7459      0.00000
     21      18.1875      0.00000
     22      18.4267      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8015      2.00000
      2      -8.0800      2.00000
      3      -7.1665      2.00000
      4      -6.6241      2.00000
      5      -2.1910      2.00000
      6      -0.2584      2.00000
      7       0.1540      2.00000
      8       2.6237      2.00000
      9       3.1568      2.00000
     10       3.9093      2.00000
     11       4.1351      2.00000
     12       5.2071      2.00000
     13       6.5373      2.00000
     14       6.6818      2.00000
     15       7.1303      2.00000
     16      11.0245      0.00000
     17      11.3519      0.00000
     18      14.9288      0.00000
     19      15.7821      0.00000
     20      15.8233      0.00000
     21      17.3377      0.00000
     22      18.3545      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9506      2.00000
      2      -8.3625      2.00000
      3      -7.5820      2.00000
      4      -4.7584      2.00000
      5      -1.5416      2.00000
      6      -0.7508      2.00000
      7      -0.3011      2.00000
      8      -0.1333      2.00000
      9       1.6595      2.00000
     10       4.2626      2.00000
     11       4.9346      2.00000
     12       7.4573      2.00000
     13       7.4657      2.00000
     14       7.6373      2.00000
     15       8.3725      2.00000
     16      10.0031      2.00000
     17      10.0478      2.00000
     18      14.5785      0.00000
     19      14.6989      0.00000
     20      16.9407      0.00000
     21      17.2919      0.00000
     22      18.4814      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9744      2.00000
      2      -8.1582      2.00000
      3      -5.6990      2.00000
      4      -3.9877      2.00000
      5      -3.6597      2.00000
      6      -3.2015      2.00000
      7      -2.0618      2.00000
      8      -1.1115      2.00000
      9       3.3012      2.00000
     10       4.0358      2.00000
     11       5.0449      2.00000
     12       7.8214      2.00000
     13       8.8096      2.00000
     14       9.8412      2.00000
     15       9.9748      2.00000
     16       9.9781      2.00000
     17      11.1961      0.00000
     18      14.3968      0.00000
     19      15.6151      0.00000
     20      17.2745      0.00000
     21      17.6647      0.00000
     22      17.8649      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9289      2.00000
      2      -8.4050      2.00000
      3      -6.8254      2.00000
      4      -6.4436      2.00000
      5      -3.4995      2.00000
      6      -2.0696      2.00000
      7      -0.9574      2.00000
      8       1.5053      2.00000
      9       3.4680      2.00000
     10       3.6370      2.00000
     11       5.6790      2.00000
     12       7.1758      2.00000
     13       7.5087      2.00000
     14       8.2036      2.00000
     15       8.8723      2.00000
     16       9.2310      2.00000
     17      11.5580      0.00000
     18      14.4668      0.00000
     19      15.3032      0.00000
     20      17.1409      0.00000
     21      17.6117      0.00000
     22      18.8377      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7465      2.00000
      2      -8.4770      2.00000
      3      -8.1020      2.00000
      4      -7.0886      2.00000
      5      -2.2519      2.00000
      6       0.9957      2.00000
      7       1.8367      2.00000
      8       2.4254      2.00000
      9       3.2949      2.00000
     10       3.4508      2.00000
     11       4.2405      2.00000
     12       4.7063      2.00000
     13       5.1484      2.00000
     14       6.0802      2.00000
     15       8.3915      2.00000
     16       9.0892      2.00000
     17      13.6462      0.00000
     18      13.8673      0.00000
     19      14.1550      0.00000
     20      15.6162      0.00000
     21      17.3504      0.00000
     22      18.4452      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.0650      2.00000
      2      -8.1209      2.00000
      3      -6.8283      2.00000
      4      -3.9836      2.00000
      5      -0.7924      2.00000
      6      -0.3974      2.00000
      7       0.2178      2.00000
      8       1.0492      2.00000
      9       1.4901      2.00000
     10       2.5748      2.00000
     11       3.8887      2.00000
     12       5.3477      2.00000
     13       7.3041      2.00000
     14       7.5989      2.00000
     15       9.4583      2.00000
     16      10.4742      1.99496
     17      10.6827      0.88551
     18      11.9865      0.00000
     19      12.5013      0.00000
     20      16.3702      0.00000
     21      18.3917      0.00000
     22      19.7248      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7019      2.00000
      2      -8.1035      2.00000
      3      -5.8623      2.00000
      4      -4.8188      2.00000
      5      -2.4554      2.00000
      6      -1.0463      2.00000
      7      -0.3812      2.00000
      8      -0.0596      2.00000
      9       1.2189      2.00000
     10       3.2055      2.00000
     11       4.0227      2.00000
     12       6.9448      2.00000
     13       8.3222      2.00000
     14       9.2909      2.00000
     15       9.3019      2.00000
     16      10.3088      2.00000
     17      10.9702      0.00003
     18      14.4647      0.00000
     19      14.6452      0.00000
     20      16.2598      0.00000
     21      17.3115      0.00000
     22      17.5417      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1570      2.00000
      2      -9.1485      2.00000
      3      -8.0007      2.00000
      4      -4.8776      2.00000
      5      -2.0096      2.00000
      6      -0.7170      2.00000
      7       1.4990      2.00000
      8       1.7029      2.00000
      9       2.4834      2.00000
     10       2.5136      2.00000
     11       4.6810      2.00000
     12       4.7710      2.00000
     13       7.0380      2.00000
     14       7.3649      2.00000
     15       7.8862      2.00000
     16      10.2235      2.00000
     17      12.8371      0.00000
     18      13.1477      0.00000
     19      15.1761      0.00000
     20      15.6995      0.00000
     21      16.4255      0.00000
     22      19.5116      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1553      2.00000
      2      -9.2326      2.00000
      3      -6.7089      2.00000
      4      -5.9439      2.00000
      5      -0.0149      2.00000
      6       0.9060      2.00000
      7       2.0634      2.00000
      8       2.6339      2.00000
      9       3.0003      2.00000
     10       3.4518      2.00000
     11       4.1202      2.00000
     12       4.1473      2.00000
     13       4.7646      2.00000
     14       5.0015      2.00000
     15       6.4945      2.00000
     16      10.5498      1.91755
     17      11.3983      0.00000
     18      13.1641      0.00000
     19      13.1930      0.00000
     20      14.7345      0.00000
     21      17.3657      0.00000
     22      21.0688      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
  9.426  12.517  -0.001   0.003   0.003   0.002  -0.018  -0.009
 12.517  16.620  -0.001   0.004   0.004   0.002  -0.024  -0.012
 -0.001  -0.001  -3.623  -0.001  -0.003   7.081  -0.001   0.004
  0.003   0.004  -0.001  -3.637  -0.003  -0.001   7.102   0.003
  0.003   0.004  -0.003  -0.003  -3.618   0.004   0.003   7.073
  0.002   0.002   7.081  -0.001   0.004 -15.930   0.006  -0.005
 -0.018  -0.024  -0.001   7.102   0.003   0.006 -15.959  -0.002
 -0.009  -0.012   0.004   0.003   7.073  -0.005  -0.002 -15.918
 total augmentation occupancy for first ion, spin component:           1
  9.443  -4.437  -0.250   1.186   0.249  -0.046   0.178   0.035
 -4.437   2.216   0.186  -0.646  -0.186   0.027  -0.093  -0.018
 -0.250   0.186   1.674   0.220   0.185   0.146   0.007   0.030
  1.186  -0.646   0.220   2.097   0.197   0.008   0.188   0.010
  0.249  -0.186   0.185   0.197   1.441   0.030   0.010   0.102
 -0.046   0.027   0.146   0.008   0.030   0.016   0.001   0.004
  0.178  -0.093   0.007   0.188   0.010   0.001   0.020   0.001
  0.035  -0.018   0.030   0.010   0.102   0.004   0.001   0.010


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


    CHARGE:  cpu time    0.0415: real time    0.0415
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1004: real time    0.1004
    STRESS:  cpu time    0.2403: real time    0.2403
    FORCOR:  cpu time    0.0212: real time    0.0212
    FORHAR:  cpu time    0.0052: real time    0.0052
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   123.33301   123.33301   123.33301
  Ewald    -704.17066  -417.70413  -236.36337   199.58834    98.51315    63.26019
  Hartree     2.94361    64.21156    70.80254    44.55395    28.75091     7.81819
  E(xc)    -126.08882  -125.09820  -124.94797     0.66671    -0.04846    -0.13921
  Local     194.14346  -122.46710  -257.36228  -224.78791  -113.61509   -54.73626
  n-local   -30.55371   -29.53283   -32.86168     0.23128    -7.22352    -6.44331
  augment    -3.33748    -3.50022    -4.14283    -0.11359    -0.11065    -0.19378
  Kinetic   576.74210   536.84794   530.78335   -26.46987    52.29532    29.30896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      33.01151    26.09004    69.24078    -6.33110    58.56166    38.87478
  in kB    1240.75257   980.60575  2602.44570  -237.95718  2201.06626  1461.12599
  external pressure =     1607.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.136E+02 -.247E+02 0.783E+02   -.169E+02 0.241E+02 -.879E+02   0.348E+01 -.354E+01 -.186E+01   0.517E-04 -.310E-03 0.127E-03
   -.136E+02 0.247E+02 -.783E+02   0.169E+02 -.241E+02 0.879E+02   -.348E+01 0.354E+01 0.186E+01   -.517E-04 0.310E-03 -.127E-03
   0.136E+02 -.247E+02 0.783E+02   -.169E+02 0.241E+02 -.879E+02   0.348E+01 -.354E+01 -.186E+01   0.517E-04 -.310E-03 0.127E-03
   -.136E+02 0.247E+02 -.783E+02   0.169E+02 -.241E+02 0.879E+02   -.348E+01 0.354E+01 0.186E+01   -.517E-04 0.310E-03 -.127E-03
   0.136E+02 -.247E+02 0.783E+02   -.169E+02 0.241E+02 -.879E+02   0.348E+01 -.354E+01 -.186E+01   0.517E-04 -.310E-03 0.127E-03
   -.136E+02 0.247E+02 -.783E+02   0.169E+02 -.241E+02 0.879E+02   -.348E+01 0.354E+01 0.186E+01   -.517E-04 0.310E-03 -.127E-03
   0.136E+02 -.247E+02 0.783E+02   -.169E+02 0.241E+02 -.879E+02   0.348E+01 -.354E+01 -.186E+01   0.517E-04 -.310E-03 0.127E-03
   -.136E+02 0.247E+02 -.783E+02   0.169E+02 -.241E+02 0.879E+02   -.348E+01 0.354E+01 0.186E+01   -.517E-04 0.310E-03 -.127E-03
 -----------------------------------------------------------------------------------------------
   0.537E-12 0.131E-11 -.121E-11   0.142E-13 0.107E-13 0.142E-13   -.133E-14 0.888E-15 -.888E-15   -.252E-14 0.342E-14 -.204E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.27936     -1.03684      1.53991         0.189525     -4.107405    -11.445473
      2.55634     -0.81662      2.67007        -0.189525      4.107405     11.445473
      2.78497     -0.46560     -0.82767         0.189525     -4.107405    -11.445473
      3.06195     -0.24538      0.30249        -0.189525      4.107405     11.445473
      1.52255     -2.58917      0.44128         0.189525     -4.107405    -11.445473
      1.79953     -2.36896      1.57144        -0.189525      4.107405     11.445473
      4.06292     -2.36688      1.14417         0.189525     -4.107405    -11.445473
      4.33990     -2.14667      2.27433        -0.189525      4.107405     11.445473
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -50.55217006 eV

  energy  without entropy=      -50.54325800  energy(sigma->0) =      -50.54771403
 
 d Force = 0.9684510E+00[ 0.942E+00, 0.995E+00]  d Energy = 0.9705245E+00-0.207E-02
 d Force = 0.1818579E+01[ 0.231E+01, 0.133E+01]  d Ewald  = 0.1824918E+01-0.634E-02


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


    POTLOK:  cpu time    0.0221: real time    0.0221


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




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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0208: real time    0.0208
     LOOP+:  cpu time    4.1703: real time    4.1704


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0205: real time    0.0205
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4423: real time    0.4423
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5073: real time    0.5073

 eigenvalue-minimisations  :  1438
 total energy-change (2. order) :-0.1634672E+01  (-0.5182299E+01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8465909 magnetization 

 Broyden mixing:
  rms(total) = 0.14990E+00    rms(broyden)= 0.14985E+00
  rms(prec ) = 0.30569E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.58194325
  -Hartree energ DENC   =      -135.50055169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.17995791
  PAW double counting   =      4135.18390775    -4141.15508961
  entropy T*S    EENTRO =        -0.00960762
  eigenvalues    EBANDS =        37.16117050
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -52.18684219 eV

  energy without entropy =      -52.17723457  energy(sigma->0) =      -52.18203838


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0020: real time    0.0021
     EDDAV:  cpu time    0.5967: real time    0.5967
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0556: real time    0.0556
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6767: real time    0.6767

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.1846395E-01  (-0.5392981E-01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8535311 magnetization 

 Broyden mixing:
  rms(total) = 0.89205E-01    rms(broyden)= 0.89201E-01
  rms(prec ) = 0.16518E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5130
  1.5130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.58194325
  -Hartree energ DENC   =      -134.39966649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.09908687
  PAW double counting   =      4118.46908557    -4124.40036256
  entropy T*S    EENTRO =        -0.01067771
  eigenvalues    EBANDS =        36.08385761
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -52.20530614 eV

  energy without entropy =      -52.19462843  energy(sigma->0) =      -52.19996729


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.6635: real time    0.6635
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7540: real time    0.7540

 eigenvalue-minimisations  :  1566
 total energy-change (2. order) : 0.9124525E-02  (-0.2185185E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8545127 magnetization 

 Broyden mixing:
  rms(total) = 0.24521E-01    rms(broyden)= 0.24520E-01
  rms(prec ) = 0.38592E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6013
  1.0809  2.1218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.58194325
  -Hartree energ DENC   =      -134.12147781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.07862485
  PAW double counting   =      4069.30625669    -4075.22924730
  entropy T*S    EENTRO =        -0.01090496
  eigenvalues    EBANDS =        35.82719635
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -52.19618162 eV

  energy without entropy =      -52.18527666  energy(sigma->0) =      -52.19072914


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.7309: real time    0.7310
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0784: real time    0.0784
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8427: real time    0.8427

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.6622832E-04  (-0.2593837E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8544828 magnetization 

 Broyden mixing:
  rms(total) = 0.79421E-02    rms(broyden)= 0.79420E-02
  rms(prec ) = 0.12080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6647
  1.0346  2.2915  1.6680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.58194325
  -Hartree energ DENC   =      -134.26493103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.08797293
  PAW double counting   =      4052.21329922    -4058.13609375
  entropy T*S    EENTRO =        -0.01088548
  eigenvalues    EBANDS =        35.96101971
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -52.19624784 eV

  energy without entropy =      -52.18536237  energy(sigma->0) =      -52.19080511


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0277: real time    0.0277
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.5217: real time    0.5217
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5947: real time    0.5947

 eigenvalue-minimisations  :  1590
 total energy-change (2. order) :-0.7737341E-05  (-0.7415488E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8542917 magnetization 

 Broyden mixing:
  rms(total) = 0.17584E-02    rms(broyden)= 0.17584E-02
  rms(prec ) = 0.26818E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6416
  2.4792  1.0010  1.5430  1.5430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.58194325
  -Hartree energ DENC   =      -134.36343876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.09432013
  PAW double counting   =      4045.68574344    -4051.60836465
  entropy T*S    EENTRO =        -0.01087963
  eigenvalues    EBANDS =        36.05299332
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -52.19625558 eV

  energy without entropy =      -52.18537595  energy(sigma->0) =      -52.19081577


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




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4821: real time    0.4821
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5058: real time    0.5150

 eigenvalue-minimisations  :  1586
 total energy-change (2. order) :-0.8644906E-07  (-0.3602883E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8542917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1364.58194325
  -Hartree energ DENC   =      -134.35881478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.09380145
  PAW double counting   =      4044.83003125    -4050.75178013
  entropy T*S    EENTRO =        -0.01088094
  eigenvalues    EBANDS =        36.04801692
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -52.19625567 eV

  energy without entropy =      -52.18537473  energy(sigma->0) =      -52.19081520


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8502       2 -44.8502       3 -44.8502       4 -44.8502       5 -44.8502
       6 -44.8502       7 -44.8502       8 -44.8502
 
 
 
 E-fermi :  10.8981     XC(G=0): -13.5598     alpha+bet :-18.8091

 Fermi energy:        10.8980831264

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8975      2.00000
      2      -6.5782      2.00000
      3      -4.6298      2.00000
      4      -4.0688      2.00000
      5      -2.4234      2.00000
      6      -2.0858      2.00000
      7      -1.6148      2.00000
      8       1.1675      2.00000
      9       2.8745      2.00000
     10       4.3892      2.00000
     11       4.5717      2.00000
     12       5.8700      2.00000
     13       7.0149      2.00000
     14       8.8888      2.00000
     15       9.3853      2.00000
     16      10.2343      2.00000
     17      10.8661      1.34855
     18      11.1065      0.00320
     19      11.6968      0.00000
     20      12.4822      0.00000
     21      16.1140      0.00000
     22      18.5275      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.7069      2.00000
      2      -7.7028      2.00000
      3      -7.0579      2.00000
      4      -4.3577      2.00000
      5      -2.9559      2.00000
      6      -0.2356      2.00000
      7       0.7645      2.00000
      8       0.9192      2.00000
      9       3.7139      2.00000
     10       4.2866      2.00000
     11       4.7730      2.00000
     12       5.1809      2.00000
     13       6.2250      2.00000
     14       7.0033      2.00000
     15       8.7922      2.00000
     16       9.0529      2.00000
     17      12.1663      0.00000
     18      12.5472      0.00000
     19      13.4986      0.00000
     20      14.1986      0.00000
     21      16.1269      0.00000
     22      18.2424      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.3686      2.00000
      2      -8.3636      2.00000
      3      -6.9852      2.00000
      4      -4.9550      2.00000
      5      -2.2949      2.00000
      6      -0.3836      2.00000
      7       2.5577      2.00000
      8       3.2416      2.00000
      9       3.3317      2.00000
     10       3.5267      2.00000
     11       3.7242      2.00000
     12       4.3739      2.00000
     13       4.8645      2.00000
     14       5.7669      2.00000
     15       8.2771      2.00000
     16       9.8067      2.00000
     17      10.3937      2.00000
     18      15.1607      0.00000
     19      15.3316      0.00000
     20      15.7638      0.00000
     21      17.4037      0.00000
     22      18.4594      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7913      2.00000
      2      -6.1382      2.00000
      3      -5.7367      2.00000
      4      -5.2993      2.00000
      5      -1.5127      2.00000
      6      -0.5821      2.00000
      7       0.2907      2.00000
      8       0.3123      2.00000
      9       2.5731      2.00000
     10       3.3245      2.00000
     11       4.2486      2.00000
     12       5.0302      2.00000
     13       7.5347      2.00000
     14       7.9945      2.00000
     15       8.1481      2.00000
     16       9.1862      2.00000
     17      11.9842      0.00000
     18      12.6420      0.00000
     19      12.9683      0.00000
     20      13.4675      0.00000
     21      16.1115      0.00000
     22      18.3015      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7144      2.00000
      2      -8.8872      2.00000
      3      -4.2938      2.00000
      4      -3.8456      2.00000
      5      -2.7891      2.00000
      6      -1.8081      2.00000
      7      -1.2961      2.00000
      8       1.3235      2.00000
      9       3.1198      2.00000
     10       3.3041      2.00000
     11       4.4408      2.00000
     12       5.8411      2.00000
     13       6.8391      2.00000
     14       7.3377      2.00000
     15       9.4021      2.00000
     16      10.4306      2.00000
     17      12.1312      0.00000
     18      12.2300      0.00000
     19      14.7426      0.00000
     20      14.9471      0.00000
     21      16.7040      0.00000
     22      17.5247      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3565      2.00000
      2      -8.7165      2.00000
      3      -7.4460      2.00000
      4      -4.4808      2.00000
      5      -3.0622      2.00000
      6      -0.6434      2.00000
      7       0.9410      2.00000
      8       1.0544      2.00000
      9       2.3793      2.00000
     10       2.8007      2.00000
     11       3.6510      2.00000
     12       5.3051      2.00000
     13       6.7894      2.00000
     14       8.8346      2.00000
     15       8.8799      2.00000
     16      11.0325      0.05725
     17      12.5524      0.00000
     18      15.2071      0.00000
     19      15.6810      0.00000
     20      15.7676      0.00000
     21      15.9274      0.00000
     22      17.2764      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.7839      2.00000
      2      -7.5543      2.00000
      3      -7.2140      2.00000
      4      -6.2623      2.00000
      5      -3.0502      2.00000
      6       0.3059      2.00000
      7       1.4305      2.00000
      8       1.5568      2.00000
      9       2.8196      2.00000
     10       3.3476      2.00000
     11       3.5889      2.00000
     12       4.9349      2.00000
     13       4.9909      2.00000
     14       5.7703      2.00000
     15      10.5538      2.00000
     16      11.8024      0.00000
     17      11.9244      0.00000
     18      15.8208      0.00000
     19      16.6905      0.00000
     20      17.4729      0.00000
     21      17.4991      0.00000
     22      17.9649      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8885      2.00000
      2      -7.9849      2.00000
      3      -5.6984      2.00000
      4      -5.1688      2.00000
      5      -1.6290      2.00000
      6       0.0846      2.00000
      7       0.2941      2.00000
      8       0.5488      2.00000
      9       2.4008      2.00000
     10       2.4057      2.00000
     11       3.6564      2.00000
     12       4.9714      2.00000
     13       7.2687      2.00000
     14       7.4385      2.00000
     15       8.4040      2.00000
     16      10.8606      1.40377
     17      12.0486      0.00000
     18      14.0491      0.00000
     19      14.8939      0.00000
     20      16.2884      0.00000
     21      16.8684      0.00000
     22      18.4747      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9172      2.00000
      2      -8.6236      2.00000
      3      -4.6787      2.00000
      4      -3.2263      2.00000
      5      -2.7170      2.00000
      6      -1.5556      2.00000
      7      -0.0225      2.00000
      8       0.8246      2.00000
      9       1.6923      2.00000
     10       2.3210      2.00000
     11       2.5783      2.00000
     12       5.6205      2.00000
     13       8.2683      2.00000
     14       9.5314      2.00000
     15       9.8027      2.00000
     16       9.9424      2.00000
     17      12.1969      0.00000
     18      12.3795      0.00000
     19      14.3017      0.00000
     20      17.3962      0.00000
     21      17.8769      0.00000
     22      18.1283      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3442      2.00000
      2      -7.5424      2.00000
      3      -6.3240      2.00000
      4      -5.6187      2.00000
      5      -1.6353      2.00000
      6      -1.2637      2.00000
      7      -0.5020      2.00000
      8       0.6754      2.00000
      9       1.5841      2.00000
     10       3.0394      2.00000
     11       3.6423      2.00000
     12       4.7501      2.00000
     13       7.3805      2.00000
     14       8.4006      2.00000
     15      10.3378      2.00000
     16      12.3391      0.00000
     17      13.5955      0.00000
     18      13.7298      0.00000
     19      15.9376      0.00000
     20      16.0616      0.00000
     21      18.4095      0.00000
     22      18.6119      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.5588      2.00000
      2      -8.3457      2.00000
      3      -8.1904      2.00000
      4      -6.6110      2.00000
      5      -1.4037      2.00000
      6      -0.3669      2.00000
      7       0.5659      2.00000
      8       2.7731      2.00000
      9       3.3239      2.00000
     10       3.6579      2.00000
     11       4.0046      2.00000
     12       4.3743      2.00000
     13       4.7034      2.00000
     14       6.1159      2.00000
     15       8.8841      2.00000
     16      10.5495      2.00000
     17      14.0557      0.00000
     18      14.7073      0.00000
     19      15.5225      0.00000
     20      16.7179      0.00000
     21      16.8121      0.00000
     22      18.0649      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.2240      2.00000
      2      -8.9627      2.00000
      3      -5.8349      2.00000
      4      -5.7755      2.00000
      5      -0.7991      2.00000
      6       0.4529      2.00000
      7       0.5494      2.00000
      8       1.5004      2.00000
      9       1.9785      2.00000
     10       3.1746      2.00000
     11       4.5959      2.00000
     12       4.7990      2.00000
     13       5.8212      2.00000
     14       6.8672      2.00000
     15       9.0011      2.00000
     16       9.0020      2.00000
     17      12.6430      0.00000
     18      12.8722      0.00000
     19      13.2182      0.00000
     20      15.5907      0.00000
     21      18.3656      0.00000
     22      19.2004      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.9697      2.00000
      2      -6.4666      2.00000
      3      -4.9717      2.00000
      4      -3.4612      2.00000
      5      -1.9979      2.00000
      6      -1.8679      2.00000
      7      -1.0876      2.00000
      8       0.9873      2.00000
      9       1.1474      2.00000
     10       2.5016      2.00000
     11       4.2452      2.00000
     12       5.9499      2.00000
     13       9.0726      2.00000
     14       9.1273      2.00000
     15       9.4421      2.00000
     16      10.2077      2.00000
     17      10.4057      2.00000
     18      11.1613      0.00020
     19      13.1165      0.00000
     20      14.5407      0.00000
     21      15.4354      0.00000
     22      19.3049      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.0646      2.00000
      2      -7.0018      2.00000
      3      -6.6404      2.00000
      4      -4.9702      2.00000
      5      -1.5169      2.00000
      6      -0.4392      2.00000
      7       0.0096      2.00000
      8       1.0682      2.00000
      9       1.5376      2.00000
     10       1.6907      2.00000
     11       4.7691      2.00000
     12       6.5710      2.00000
     13       7.6004      2.00000
     14       8.1248      2.00000
     15       8.3954      2.00000
     16      10.2024      2.00000
     17      12.0268      0.00000
     18      12.7848      0.00000
     19      13.7376      0.00000
     20      16.0885      0.00000
     21      16.8961      0.00000
     22      17.6542      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -8.9182      2.00000
      3      -6.8354      2.00000
      4      -6.0284      2.00000
      5      -1.2401      2.00000
      6       0.5171      2.00000
      7       1.3385      2.00000
      8       2.8004      2.00000
      9       3.5885      2.00000
     10       4.0937      2.00000
     11       4.7658      2.00000
     12       4.9842      2.00000
     13       5.2976      2.00000
     14       6.1095      2.00000
     15       6.7733      2.00000
     16       7.3998      2.00000
     17      11.6355      0.00000
     18      13.7853      0.00000
     19      14.8132      0.00000
     20      15.6731      0.00000
     21      17.6328      0.00000
     22      18.0654      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5611      2.00000
      2      -6.4858      2.00000
      3      -6.3150      2.00000
      4      -5.7575      2.00000
      5      -1.1452      2.00000
      6       0.2598      2.00000
      7       0.4017      2.00000
      8       1.5502      2.00000
      9       3.0268      2.00000
     10       3.2615      2.00000
     11       3.9671      2.00000
     12       6.0700      2.00000
     13       6.9208      2.00000
     14       8.0500      2.00000
     15       8.2066      2.00000
     16       8.9172      2.00000
     17       9.0000      2.00000
     18      11.0066      0.12485
     19      11.5054      0.00000
     20      14.4638      0.00000
     21      18.7118      0.00000
     22      19.8319      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.0629      2.00000
      2      -7.5306      2.00000
      3      -6.6099      2.00000
      4      -4.4212      2.00000
      5      -2.1608      2.00000
      6      -1.0964      2.00000
      7       1.1420      2.00000
      8       2.0972      2.00000
      9       2.9140      2.00000
     10       3.1577      2.00000
     11       3.5933      2.00000
     12       4.5609      2.00000
     13       6.2847      2.00000
     14       7.8488      2.00000
     15       8.0151      2.00000
     16      11.0828      0.00900
     17      11.7092      0.00000
     18      13.7548      0.00000
     19      14.0277      0.00000
     20      14.4425      0.00000
     21      14.8112      0.00000
     22      19.8621      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4115      2.00000
      2      -8.2346      2.00000
      3      -5.4439      2.00000
      4      -5.0516      2.00000
      5      -2.8168      2.00000
      6      -2.0746      2.00000
      7      -0.6370      2.00000
      8       2.3200      2.00000
      9       2.3820      2.00000
     10       3.3004      2.00000
     11       4.2381      2.00000
     12       4.3022      2.00000
     13       8.4605      2.00000
     14       9.4489      2.00000
     15       9.4851      2.00000
     16      10.5485      2.00000
     17      11.9876      0.00000
     18      14.1074      0.00000
     19      14.6922      0.00000
     20      15.0605      0.00000
     21      15.3698      0.00000
     22      18.9768      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1263      2.00000
      2      -8.6624      2.00000
      3      -8.5214      2.00000
      4      -3.4229      2.00000
      5      -2.2050      2.00000
      6      -0.6056      2.00000
      7       0.6380      2.00000
      8       0.7799      2.00000
      9       1.3284      2.00000
     10       2.5688      2.00000
     11       4.6978      2.00000
     12       6.2954      2.00000
     13       6.9735      2.00000
     14       7.7739      2.00000
     15       8.6873      2.00000
     16      10.4491      2.00000
     17      11.1944      0.00003
     18      15.4712      0.00000
     19      16.0756      0.00000
     20      17.3316      0.00000
     21      17.5562      0.00000
     22      17.7372      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4390      2.00000
      2      -8.9305      2.00000
      3      -6.3792      2.00000
      4      -4.8039      2.00000
      5      -0.7245      2.00000
      6      -0.4859      2.00000
      7       0.7548      2.00000
      8       2.4183      2.00000
      9       3.0628      2.00000
     10       4.0813      2.00000
     11       4.4862      2.00000
     12       4.5983      2.00000
     13       4.6818      2.00000
     14       4.7891      2.00000
     15       9.7205      2.00000
     16       9.7245      2.00000
     17      10.5540      2.00000
     18      13.9008      0.00000
     19      14.5777      0.00000
     20      14.7684      0.00000
     21      19.0089      0.00000
     22      19.6407      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0768      2.00000
      2      -7.9725      2.00000
      3      -6.1778      2.00000
      4      -6.0590      2.00000
      5      -3.1316      2.00000
      6      -1.0967      2.00000
      7       0.1743      2.00000
      8       1.8556      2.00000
      9       2.4372      2.00000
     10       4.1330      2.00000
     11       5.3231      2.00000
     12       5.5978      2.00000
     13       6.7932      2.00000
     14       7.7944      2.00000
     15       8.3805      2.00000
     16      10.6713      1.99866
     17      12.0532      0.00000
     18      13.3964      0.00000
     19      14.2802      0.00000
     20      15.5386      0.00000
     21      17.0025      0.00000
     22      18.6839      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3148      2.00000
      2      -8.6494      2.00000
      3      -5.4345      2.00000
      4      -4.6088      2.00000
      5      -3.8141      2.00000
      6      -3.7284      2.00000
      7      -0.5840      2.00000
      8      -0.5368      2.00000
      9       2.4649      2.00000
     10       4.2747      2.00000
     11       5.4890      2.00000
     12       7.7107      2.00000
     13       8.5946      2.00000
     14       9.4786      2.00000
     15      10.0029      2.00000
     16      10.9639      0.35203
     17      11.2840      0.00000
     18      13.7511      0.00000
     19      14.2132      0.00000
     20      16.5856      0.00000
     21      17.0567      0.00000
     22      18.4683      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6535      2.00000
      2      -8.0951      2.00000
      3      -7.9968      2.00000
      4      -4.3903      2.00000
      5      -4.3372      2.00000
      6      -1.6258      2.00000
      7      -0.8961      2.00000
      8       0.8603      2.00000
      9       1.8437      2.00000
     10       4.2702      2.00000
     11       5.4087      2.00000
     12       6.5859      2.00000
     13       7.4529      2.00000
     14       8.6380      2.00000
     15      10.6030      1.99997
     16      10.8113      1.78055
     17      10.9383      0.56999
     18      15.2223      0.00000
     19      16.0258      0.00000
     20      17.4588      0.00000
     21      18.3569      0.00000
     22      18.5916      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7125      2.00000
      2      -7.8972      2.00000
      3      -7.0669      2.00000
      4      -6.4733      2.00000
      5      -2.5400      2.00000
      6      -0.6283      2.00000
      7       0.3228      2.00000
      8       3.0403      2.00000
      9       3.5073      2.00000
     10       4.4526      2.00000
     11       4.5382      2.00000
     12       4.6638      2.00000
     13       5.6573      2.00000
     14       6.7437      2.00000
     15       7.0827      2.00000
     16      10.9020      0.95571
     17      11.6658      0.00000
     18      15.6478      0.00000
     19      16.0069      0.00000
     20      16.7788      0.00000
     21      17.6826      0.00000
     22      17.8034      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8453      2.00000
      2      -8.2877      2.00000
      3      -7.4568      2.00000
      4      -4.5122      2.00000
      5      -1.8664      2.00000
      6      -0.4065      2.00000
      7      -0.3919      2.00000
      8       0.0474      2.00000
      9       1.5797      2.00000
     10       3.7305      2.00000
     11       4.3306      2.00000
     12       7.7159      2.00000
     13       7.7676      2.00000
     14       8.0950      2.00000
     15       8.1595      2.00000
     16      10.1770      2.00000
     17      10.6425      1.99970
     18      15.1169      0.00000
     19      15.2352      0.00000
     20      17.0415      0.00000
     21      17.4946      0.00000
     22      18.2856      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8434      2.00000
      2      -8.0906      2.00000
      3      -5.5455      2.00000
      4      -3.7455      2.00000
      5      -3.5333      2.00000
      6      -3.5321      2.00000
      7      -1.9067      2.00000
      8      -0.6489      2.00000
      9       2.6792      2.00000
     10       3.5209      2.00000
     11       4.2610      2.00000
     12       7.8286      2.00000
     13       9.3835      2.00000
     14      10.3146      2.00000
     15      10.3296      2.00000
     16      10.5476      2.00000
     17      11.6261      0.00000
     18      15.3363      0.00000
     19      15.4011      0.00000
     20      17.4504      0.00000
     21      17.5460      0.00000
     22      18.0070      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7461      2.00000
      2      -8.3234      2.00000
      3      -6.6876      2.00000
      4      -6.3287      2.00000
      5      -3.8711      2.00000
      6      -1.8168      2.00000
      7      -0.8210      2.00000
      8       2.0126      2.00000
      9       2.9848      2.00000
     10       3.1614      2.00000
     11       4.8079      2.00000
     12       7.6998      2.00000
     13       8.1422      2.00000
     14       8.1896      2.00000
     15       9.1490      2.00000
     16       9.4503      2.00000
     17      11.6678      0.00000
     18      15.2073      0.00000
     19      15.2808      0.00000
     20      16.9895      0.00000
     21      17.9063      0.00000
     22      19.5372      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6450      2.00000
      2      -8.3767      2.00000
      3      -8.0038      2.00000
      4      -6.8513      2.00000
      5      -2.6622      2.00000
      6       0.6557      2.00000
      7       2.0486      2.00000
      8       2.5872      2.00000
      9       3.3648      2.00000
     10       3.8871      2.00000
     11       4.6355      2.00000
     12       4.7940      2.00000
     13       5.2558      2.00000
     14       5.2838      2.00000
     15       8.4582      2.00000
     16       9.0658      2.00000
     17      14.0622      0.00000
     18      14.1458      0.00000
     19      14.2102      0.00000
     20      15.8023      0.00000
     21      17.4375      0.00000
     22      19.0725      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9826      2.00000
      2      -7.9960      2.00000
      3      -6.7213      2.00000
      4      -3.7485      2.00000
      5      -0.5812      2.00000
      6      -0.2161      2.00000
      7       0.6429      2.00000
      8       0.6516      2.00000
      9       1.0245      2.00000
     10       2.1183      2.00000
     11       3.2974      2.00000
     12       5.2849      2.00000
     13       7.6694      2.00000
     14       8.2728      2.00000
     15       9.5368      2.00000
     16      10.7154      1.99020
     17      11.1557      0.00027
     18      12.2019      0.00000
     19      12.5284      0.00000
     20      16.7443      0.00000
     21      18.3700      0.00000
     22      20.4593      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6106      2.00000
      2      -8.0017      2.00000
      3      -5.7103      2.00000
      4      -4.6768      2.00000
      5      -2.1358      2.00000
      6      -0.7567      2.00000
      7      -0.6526      2.00000
      8       0.1129      2.00000
      9       0.7186      2.00000
     10       2.6721      2.00000
     11       3.4125      2.00000
     12       7.1173      2.00000
     13       8.1381      2.00000
     14       9.9242      2.00000
     15       9.9449      2.00000
     16      10.8604      1.40609
     17      11.4328      0.00000
     18      14.7183      0.00000
     19      14.7422      0.00000
     20      15.9072      0.00000
     21      17.5271      0.00000
     22      18.3246      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0476      2.00000
      2      -9.0372      2.00000
      3      -7.8927      2.00000
      4      -4.6967      2.00000
      5      -1.7748      2.00000
      6      -1.0971      2.00000
      7       1.2424      2.00000
      8       1.9770      2.00000
      9       2.0424      2.00000
     10       2.6448      2.00000
     11       4.1181      2.00000
     12       4.9749      2.00000
     13       7.3019      2.00000
     14       7.9778      2.00000
     15       8.2724      2.00000
     16       9.9516      2.00000
     17      13.0669      0.00000
     18      13.1936      0.00000
     19      15.5393      0.00000
     20      16.0726      0.00000
     21      16.9583      0.00000
     22      19.8320      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0671      2.00000
      2      -9.1253      2.00000
      3      -6.5353      2.00000
      4      -5.8102      2.00000
      5      -0.3809      2.00000
      6       0.7208      2.00000
      7       2.3263      2.00000
      8       2.4457      2.00000
      9       2.6213      2.00000
     10       3.7966      2.00000
     11       3.9200      2.00000
     12       4.4088      2.00000
     13       4.9594      2.00000
     14       5.2685      2.00000
     15       6.6582      2.00000
     16      10.4498      2.00000
     17      11.5335      0.00000
     18      13.2610      0.00000
     19      13.5799      0.00000
     20      14.6305      0.00000
     21      18.2746      0.00000
     22      21.7826      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
  9.422  12.512  -0.000   0.002   0.002   0.000  -0.015  -0.006
 12.512  16.612  -0.000   0.003   0.002   0.000  -0.019  -0.008
 -0.000  -0.000  -3.622  -0.000  -0.003   7.080  -0.001   0.004
  0.002   0.003  -0.000  -3.636  -0.000  -0.001   7.101  -0.000
  0.002   0.002  -0.003  -0.000  -3.617   0.004  -0.000   7.072
  0.000   0.000   7.080  -0.001   0.004 -15.932   0.007  -0.006
 -0.015  -0.019  -0.001   7.101  -0.000   0.007 -15.961   0.004
 -0.006  -0.008   0.004  -0.000   7.072  -0.006   0.004 -15.920
 total augmentation occupancy for first ion, spin component:           1
  9.301  -4.358  -0.099   1.072   0.119  -0.022   0.163   0.016
 -4.358   2.161   0.089  -0.585  -0.094   0.014  -0.086  -0.008
 -0.099   0.089   1.635   0.187   0.168   0.140   0.002   0.030
  1.072  -0.585   0.187   2.117   0.112   0.003   0.194  -0.000
  0.119  -0.094   0.168   0.112   1.431   0.030  -0.001   0.100
 -0.022   0.014   0.140   0.003   0.030   0.015   0.000   0.004
  0.163  -0.086   0.002   0.194  -0.001   0.000   0.021  -0.000
  0.016  -0.008   0.030  -0.000   0.100   0.004  -0.000   0.009


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


    CHARGE:  cpu time    0.0415: real time    0.0415
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.1026: real time    0.1026
    STRESS:  cpu time    0.2403: real time    0.2403
    FORCOR:  cpu time    0.0214: real time    0.0214
    FORHAR:  cpu time    0.0051: real time    0.0051
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   123.33301   123.33301   123.33301
  Ewald    -723.77877  -437.76998  -203.03545   207.39385    71.02340    10.80543
  Hartree    -3.76861    59.97770    78.14554    46.81235    22.14243     0.91900
  E(xc)    -125.93315  -124.88887  -124.58750     0.69885    -0.12239    -0.24494
  Local     218.03389  -101.05310  -296.77809  -233.83798   -82.17274    -5.74957
  n-local   -31.80008   -30.68621   -33.75103     0.74394    -7.87195    -5.79622
  augment    -3.30975    -3.47676    -4.11144    -0.10513    -0.08001    -0.08241
  Kinetic   579.55558   537.58801   521.72045   -30.36467    55.37964    33.43569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      32.33211    23.02380    60.93549    -8.65879    58.29837    33.28697
  in kB    1215.21701   865.35980  2290.28766  -325.44465  2191.17046  1251.10577
  external pressure =     1456.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.535E+01 -.155E+02 0.727E+02   -.746E+01 0.145E+02 -.806E+02   0.186E+01 -.283E+01 -.130E+01   0.173E-02 0.822E-03 -.902E-03
   -.535E+01 0.155E+02 -.727E+02   0.746E+01 -.145E+02 0.806E+02   -.186E+01 0.283E+01 0.130E+01   -.173E-02 -.822E-03 0.902E-03
   0.535E+01 -.155E+02 0.727E+02   -.746E+01 0.145E+02 -.806E+02   0.186E+01 -.283E+01 -.130E+01   0.173E-02 0.822E-03 -.902E-03
   -.535E+01 0.155E+02 -.727E+02   0.746E+01 -.145E+02 0.806E+02   -.186E+01 0.283E+01 0.130E+01   -.173E-02 -.822E-03 0.902E-03
   0.535E+01 -.155E+02 0.727E+02   -.746E+01 0.145E+02 -.806E+02   0.186E+01 -.283E+01 -.130E+01   0.173E-02 0.822E-03 -.902E-03
   -.535E+01 0.155E+02 -.727E+02   0.746E+01 -.145E+02 0.806E+02   -.186E+01 0.283E+01 0.130E+01   -.173E-02 -.822E-03 0.902E-03
   0.535E+01 -.155E+02 0.727E+02   -.746E+01 0.145E+02 -.806E+02   0.186E+01 -.283E+01 -.130E+01   0.173E-02 0.822E-03 -.902E-03
   -.535E+01 0.155E+02 -.727E+02   0.746E+01 -.145E+02 0.806E+02   -.186E+01 0.283E+01 0.130E+01   -.173E-02 -.822E-03 0.902E-03
 -----------------------------------------------------------------------------------------------
   0.106E-11 0.299E-12 0.144E-12   0.178E-14 0.888E-14 0.000E+00   -.155E-14 -.133E-14 -.222E-15   -.876E-15 -.184E-14 -.206E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.33245     -1.04147      1.52187        -0.251533     -3.828529     -9.151659
      2.50326     -0.81200      2.68811         0.251533      3.828529      9.151659
      2.83806     -0.47023     -0.84571        -0.251533     -3.828529     -9.151659
      3.00887     -0.24076      0.32052         0.251533      3.828529      9.151659
      1.57563     -2.59380      0.42324        -0.251533     -3.828529     -9.151659
      1.74644     -2.36433      1.58948         0.251533      3.828529      9.151659
      4.11601     -2.37151      1.12613        -0.251533     -3.828529     -9.151659
      4.28682     -2.14204      2.29237         0.251533      3.828529      9.151659
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -52.19625567 eV

  energy  without entropy=      -52.18537473  energy(sigma->0) =      -52.19081520
 
 d Force = 0.1619880E+01[ 0.136E+01, 0.188E+01]  d Energy = 0.1644086E+01-0.242E-01
 d Force = 0.6265744E+01[ 0.792E+01, 0.462E+01]  d Ewald  = 0.6346070E+01-0.803E-01


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


    POTLOK:  cpu time    0.0221: real time    0.0221


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




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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0208: real time    0.0208
     LOOP+:  cpu time    4.3462: real time    4.3554


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0205: real time    0.0205
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4618: real time    0.4619
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0466: real time    0.0466
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5321: real time    0.5322

 eigenvalue-minimisations  :  1444
 total energy-change (2. order) :-0.1527780E+01  (-0.2159319E+02)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7825293 magnetization 

 Broyden mixing:
  rms(total) = 0.41474E+00    rms(broyden)= 0.41468E+00
  rms(prec ) = 0.92069E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.41702155
  -Hartree energ DENC   =      -125.51183558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.62108851
  PAW double counting   =      4045.09789282    -4051.01934542
  entropy T*S    EENTRO =        -0.00894584
  eigenvalues    EBANDS =        45.97881737
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.72403587 eV

  energy without entropy =      -53.71509003  energy(sigma->0) =      -53.71956295


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0240: real time    0.0240
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6718: real time    0.6718
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7585: real time    0.7585

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3847953E-01  (-0.3502147E+00)
 number of electron      32.0000005 magnetization 
 augmentation part        0.8059412 magnetization 

 Broyden mixing:
  rms(total) = 0.23199E+00    rms(broyden)= 0.23198E+00
  rms(prec ) = 0.45510E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1323
  1.1323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.41702155
  -Hartree energ DENC   =      -121.01464139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.28952719
  PAW double counting   =      4028.90603955    -4034.67691664
  entropy T*S    EENTRO =        -0.00961870
  eigenvalues    EBANDS =        41.70176138
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.68555634 eV

  energy without entropy =      -53.67593763  energy(sigma->0) =      -53.68074698


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.6674: real time    0.6674
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7588: real time    0.7588

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.8542800E-01  (-0.1987269E-01)
 number of electron      32.0000005 magnetization 
 augmentation part        0.8085505 magnetization 

 Broyden mixing:
  rms(total) = 0.82265E-01    rms(broyden)= 0.82264E-01
  rms(prec ) = 0.11791E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5360
  1.1527  1.9193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.41702155
  -Hartree energ DENC   =      -119.50483883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.18292186
  PAW double counting   =      3837.78537467    -3843.52702653
  entropy T*S    EENTRO =        -0.01241124
  eigenvalues    EBANDS =        40.35755947
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.60012833 eV

  energy without entropy =      -53.58771709  energy(sigma->0) =      -53.59392271


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6541: real time    0.6541
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7308: real time    0.7308

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1238750E-04  (-0.3137350E-02)
 number of electron      32.0000005 magnetization 
 augmentation part        0.8090264 magnetization 

 Broyden mixing:
  rms(total) = 0.29243E-01    rms(broyden)= 0.29242E-01
  rms(prec ) = 0.36359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7048
  1.0280  1.8304  2.2560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.41702155
  -Hartree energ DENC   =      -119.59907251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.18927374
  PAW double counting   =      3741.31512167    -3747.05537611
  entropy T*S    EENTRO =        -0.01262997
  eigenvalues    EBANDS =        40.44427497
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.60011595 eV

  energy without entropy =      -53.58748597  energy(sigma->0) =      -53.59380096


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0221: real time    0.0221
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4820: real time    0.4820
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5493: real time    0.5493

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.4626248E-04  (-0.8581718E-04)
 number of electron      32.0000005 magnetization 
 augmentation part        0.8086692 magnetization 

 Broyden mixing:
  rms(total) = 0.48178E-02    rms(broyden)= 0.48178E-02
  rms(prec ) = 0.72515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5942
  2.4708  0.9871  1.4593  1.4593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.41702155
  -Hartree energ DENC   =      -119.84286191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20493000
  PAW double counting   =      3692.71983013    -3698.46202292
  entropy T*S    EENTRO =        -0.01247933
  eigenvalues    EBANDS =        40.67414955
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.60016221 eV

  energy without entropy =      -53.58768288  energy(sigma->0) =      -53.59392254


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




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4918: real time    0.4918
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5587: real time    0.5587

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.7028134E-06  (-0.5989191E-05)
 number of electron      32.0000005 magnetization 
 augmentation part        0.8087131 magnetization 

 Broyden mixing:
  rms(total) = 0.16244E-02    rms(broyden)= 0.16244E-02
  rms(prec ) = 0.29962E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6408
  0.9820  1.0632  2.2309  2.2309  1.6967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.41702155
  -Hartree energ DENC   =      -119.81046720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20201694
  PAW double counting   =      3684.58069583    -3690.32095528
  entropy T*S    EENTRO =        -0.01251668
  eigenvalues    EBANDS =        40.64277119
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.60016291 eV

  energy without entropy =      -53.58764623  energy(sigma->0) =      -53.59390457


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




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4630: real time    0.4631
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5447: real time    0.5447

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.3362945E-05  (-0.1029722E-05)
 number of electron      32.0000005 magnetization 
 augmentation part        0.8087445 magnetization 

 Broyden mixing:
  rms(total) = 0.27005E-03    rms(broyden)= 0.27004E-03
  rms(prec ) = 0.41901E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5648
  2.5611  1.9377  1.7136  0.9817  1.0974  1.0974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.41702155
  -Hartree energ DENC   =      -119.79670167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20062158
  PAW double counting   =      3686.30659307    -3692.04592812
  entropy T*S    EENTRO =        -0.01251291
  eigenvalues    EBANDS =        40.62947623
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.60015955 eV

  energy without entropy =      -53.58764664  energy(sigma->0) =      -53.59390309


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




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0227: real time    0.0227
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4051: real time    0.4051
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4306: real time    0.4306

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1551643E-06  (-0.4010718E-07)
 number of electron      32.0000005 magnetization 
 augmentation part        0.8087445 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.41702155
  -Hartree energ DENC   =      -119.79830374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20072413
  PAW double counting   =      3685.76792981    -3691.50731207
  entropy T*S    EENTRO =        -0.01251312
  eigenvalues    EBANDS =        40.63102332
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.60015939 eV

  energy without entropy =      -53.58764628  energy(sigma->0) =      -53.59390283


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9319       2 -44.9319       3 -44.9319       4 -44.9319       5 -44.9319
       6 -44.9319       7 -44.9319       8 -44.9319
 
 
 
 E-fermi :  11.4656     XC(G=0): -13.6265     alpha+bet :-18.8091

 Fermi energy:        11.4656370624

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7931      2.00000
      2      -6.1427      2.00000
      3      -4.0811      2.00000
      4      -3.7029      2.00000
      5      -3.2100      2.00000
      6      -1.4634      2.00000
      7      -1.1255      2.00000
      8       0.6370      2.00000
      9       3.2106      2.00000
     10       3.3405      2.00000
     11       3.7710      2.00000
     12       5.3076      2.00000
     13       7.1643      2.00000
     14       8.5553      2.00000
     15       9.7241      2.00000
     16      10.3559      2.00000
     17      10.9932      2.00000
     18      12.7976      0.00000
     19      13.2534      0.00000
     20      14.0507      0.00000
     21      16.4423      0.00000
     22      18.6525      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5808      2.00000
      2      -7.4662      2.00000
      3      -6.5438      2.00000
      4      -3.7943      2.00000
      5      -3.7610      2.00000
      6      -0.2069      2.00000
      7       0.7204      2.00000
      8       1.5695      2.00000
      9       3.2174      2.00000
     10       3.4117      2.00000
     11       4.6612      2.00000
     12       5.1986      2.00000
     13       6.4988      2.00000
     14       8.0682      2.00000
     15       8.3672      2.00000
     16      10.3978      2.00000
     17      11.7614      0.00003
     18      11.9846      0.00000
     19      14.9618      0.00000
     20      15.4975      0.00000
     21      15.8352      0.00000
     22      18.9507      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2150      2.00000
      2      -8.1718      2.00000
      3      -6.4775      2.00000
      4      -4.4348      2.00000
      5      -3.0556      2.00000
      6      -1.1478      2.00000
      7       2.7986      2.00000
      8       3.1594      2.00000
      9       3.5789      2.00000
     10       3.7254      2.00000
     11       4.0841      2.00000
     12       4.4400      2.00000
     13       5.2133      2.00000
     14       6.0355      2.00000
     15       8.8210      2.00000
     16      10.0041      2.00000
     17      10.0369      2.00000
     18      14.9219      0.00000
     19      16.6528      0.00000
     20      16.9686      0.00000
     21      17.2535      0.00000
     22      18.9545      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6779      2.00000
      2      -5.6477      2.00000
      3      -5.3169      2.00000
      4      -4.9714      2.00000
      5      -2.2040      2.00000
      6      -1.2119      2.00000
      7       0.9625      2.00000
      8       1.1238      2.00000
      9       2.9396      2.00000
     10       3.0512      2.00000
     11       3.1613      2.00000
     12       3.9517      2.00000
     13       7.4516      2.00000
     14       8.6125      2.00000
     15       9.1883      2.00000
     16       9.8309      2.00000
     17      11.6979      0.00102
     18      12.5916      0.00000
     19      14.3144      0.00000
     20      14.7735      0.00000
     21      16.1241      0.00000
     22      18.8753      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6029      2.00000
      2      -8.6836      2.00000
      3      -3.9237      2.00000
      4      -3.2290      2.00000
      5      -2.3918      2.00000
      6      -2.2023      2.00000
      7      -0.5358      2.00000
      8       0.3765      2.00000
      9       2.5241      2.00000
     10       2.7127      2.00000
     11       4.0172      2.00000
     12       6.5747      2.00000
     13       6.6766      2.00000
     14       7.2283      2.00000
     15      10.5304      2.00000
     16      11.4386      1.29819
     17      12.0452      0.00000
     18      12.0509      0.00000
     19      15.4660      0.00000
     20      16.0771      0.00000
     21      16.7000      0.00000
     22      18.6734      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2217      2.00000
      2      -8.4222      2.00000
      3      -7.1767      2.00000
      4      -4.0636      2.00000
      5      -3.6523      2.00000
      6       0.0357      2.00000
      7       1.3187      2.00000
      8       1.4784      2.00000
      9       1.6033      2.00000
     10       2.3585      2.00000
     11       3.7164      2.00000
     12       3.8218      2.00000
     13       7.6291      2.00000
     14      10.0228      2.00000
     15      10.5668      2.00000
     16      11.1264      2.00000
     17      12.2665      0.00000
     18      13.8215      0.00000
     19      15.1896      0.00000
     20      16.6462      0.00000
     21      16.7449      0.00000
     22      18.3306      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6103      2.00000
      2      -7.0766      2.00000
      3      -7.0011      2.00000
      4      -6.0066      2.00000
      5      -3.7231      2.00000
      6       0.4566      2.00000
      7       1.1444      2.00000
      8       1.1554      2.00000
      9       2.8559      2.00000
     10       3.8984      2.00000
     11       4.0023      2.00000
     12       4.3044      2.00000
     13       5.8652      2.00000
     14       6.2013      2.00000
     15      11.1941      1.99988
     16      11.8189      0.00000
     17      13.3889      0.00000
     18      14.9513      0.00000
     19      16.5892      0.00000
     20      16.6762      0.00000
     21      17.5786      0.00000
     22      17.8089      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7640      2.00000
      2      -7.7954      2.00000
      3      -5.0430      2.00000
      4      -4.8392      2.00000
      5      -2.2574      2.00000
      6      -0.5075      2.00000
      7       0.9434      2.00000
      8       1.1536      2.00000
      9       1.7068      2.00000
     10       2.2849      2.00000
     11       3.9385      2.00000
     12       4.0772      2.00000
     13       7.5547      2.00000
     14       8.4567      2.00000
     15       9.4213      2.00000
     16      10.5844      2.00000
     17      11.8720      0.00000
     18      14.6455      0.00000
     19      15.8572      0.00000
     20      16.2715      0.00000
     21      16.4957      0.00000
     22      17.8546      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7869      2.00000
      2      -8.4811      2.00000
      3      -4.2752      2.00000
      4      -2.7153      2.00000
      5      -2.0056      2.00000
      6      -0.7210      2.00000
      7      -0.6484      2.00000
      8       0.8377      2.00000
      9       0.8870      2.00000
     10       1.5122      2.00000
     11       1.7033      2.00000
     12       5.3208      2.00000
     13       8.9719      2.00000
     14       9.5591      2.00000
     15      11.0222      2.00000
     16      11.3184      1.96271
     17      12.2901      0.00000
     18      13.6725      0.00000
     19      14.2547      0.00000
     20      16.0238      0.00000
     21      16.7583      0.00000
     22      18.2481      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1723      2.00000
      2      -7.3622      2.00000
      3      -5.9492      2.00000
      4      -5.3337      2.00000
      5      -1.8015      2.00000
      6      -1.1118      2.00000
      7      -0.2208      2.00000
      8       0.0321      2.00000
      9       1.9302      2.00000
     10       2.8850      2.00000
     11       3.2081      2.00000
     12       3.8777      2.00000
     13       8.2880      2.00000
     14       9.9381      2.00000
     15      11.2540      1.99723
     16      13.3869      0.00000
     17      13.8155      0.00000
     18      14.5594      0.00000
     19      14.9638      0.00000
     20      15.2149      0.00000
     21      17.1896      0.00000
     22      18.1482      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2846      2.00000
      2      -8.1726      2.00000
      3      -7.9535      2.00000
      4      -6.3445      2.00000
      5      -1.8865      2.00000
      6      -0.7234      2.00000
      7       0.6830      2.00000
      8       2.6274      2.00000
      9       2.9694      2.00000
     10       3.1780      2.00000
     11       4.3485      2.00000
     12       4.5941      2.00000
     13       5.9631      2.00000
     14       7.0419      2.00000
     15       9.6688      2.00000
     16      10.9556      2.00000
     17      13.9514      0.00000
     18      14.4143      0.00000
     19      14.5084      0.00000
     20      16.5970      0.00000
     21      17.0214      0.00000
     22      17.4844      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0933      2.00000
      2      -8.7996      2.00000
      3      -5.5023      2.00000
      4      -5.3067      2.00000
      5      -0.9450      2.00000
      6      -0.0780      2.00000
      7       1.2409      2.00000
      8       1.4985      2.00000
      9       1.5644      2.00000
     10       2.2253      2.00000
     11       4.5530      2.00000
     12       5.1656      2.00000
     13       6.2670      2.00000
     14       7.6882      2.00000
     15       8.5514      2.00000
     16      10.4425      2.00000
     17      12.4257      0.00000
     18      12.6036      0.00000
     19      14.4868      0.00000
     20      14.9090      0.00000
     21      19.0964      0.00000
     22      19.1763      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8609      2.00000
      2      -6.1867      2.00000
      3      -4.5119      2.00000
      4      -3.0725      2.00000
      5      -1.5718      2.00000
      6      -1.1544      2.00000
      7      -1.1199      2.00000
      8       0.0488      2.00000
      9       1.1614      2.00000
     10       1.6052      2.00000
     11       3.3440      2.00000
     12       5.1668      2.00000
     13       8.9041      2.00000
     14       9.5523      2.00000
     15      10.5782      2.00000
     16      10.8286      2.00000
     17      12.0692      0.00000
     18      12.2468      0.00000
     19      12.7310      0.00000
     20      15.5857      0.00000
     21      16.0473      0.00000
     22      19.0070      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9295      2.00000
      2      -6.7628      2.00000
      3      -6.3200      2.00000
      4      -4.3601      2.00000
      5      -1.3848      2.00000
      6      -1.1557      2.00000
      7      -0.3917      2.00000
      8       0.8391      2.00000
      9       1.2099      2.00000
     10       2.7202      2.00000
     11       4.1157      2.00000
     12       5.7983      2.00000
     13       8.3119      2.00000
     14       8.8352      2.00000
     15       9.5767      2.00000
     16      10.8497      2.00000
     17      11.8462      0.00000
     18      13.3119      0.00000
     19      14.0491      0.00000
     20      16.0186      0.00000
     21      17.4952      0.00000
     22      18.0055      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7063      2.00000
      2      -8.7122      2.00000
      3      -6.4944      2.00000
      4      -5.5910      2.00000
      5      -1.8374      2.00000
      6      -0.2680      2.00000
      7       0.8982      2.00000
      8       3.2991      2.00000
      9       3.7282      2.00000
     10       3.9090      2.00000
     11       5.2485      2.00000
     12       5.4367      2.00000
     13       6.6681      2.00000
     14       6.7849      2.00000
     15       6.8461      2.00000
     16       7.0936      2.00000
     17      10.8958      2.00000
     18      13.4643      0.00000
     19      15.3120      0.00000
     20      16.8738      0.00000
     21      17.2679      0.00000
     22      18.8286      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4466      2.00000
      2      -6.1808      2.00000
      3      -5.9428      2.00000
      4      -5.4072      2.00000
      5      -1.7235      2.00000
      6       0.5698      2.00000
      7       0.9542      2.00000
      8       1.5188      2.00000
      9       2.4148      2.00000
     10       2.8834      2.00000
     11       3.3995      2.00000
     12       5.5624      2.00000
     13       7.6115      2.00000
     14       8.3409      2.00000
     15       8.6055      2.00000
     16       8.7332      2.00000
     17      10.3810      2.00000
     18      10.4744      2.00000
     19      13.1549      0.00000
     20      15.2604      0.00000
     21      18.6172      0.00000
     22      19.0562      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9330      2.00000
      2      -7.2499      2.00000
      3      -6.1446      2.00000
      4      -4.0700      2.00000
      5      -2.9886      2.00000
      6      -0.4781      2.00000
      7       0.8993      2.00000
      8       2.5317      2.00000
      9       2.7089      2.00000
     10       2.8910      2.00000
     11       3.2544      2.00000
     12       3.8992      2.00000
     13       6.4409      2.00000
     14       8.8353      2.00000
     15       9.7796      2.00000
     16      10.8163      2.00000
     17      11.3939      1.68961
     18      13.2715      0.00000
     19      14.3687      0.00000
     20      15.2614      0.00000
     21      15.3743      0.00000
     22      19.0522      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2756      2.00000
      2      -7.8970      2.00000
      3      -5.1517      2.00000
      4      -4.6974      2.00000
      5      -3.5495      2.00000
      6      -1.4948      2.00000
      7       0.4372      2.00000
      8       1.3462      2.00000
      9       1.7069      2.00000
     10       3.1504      2.00000
     11       3.5880      2.00000
     12       4.6720      2.00000
     13       8.3414      2.00000
     14       9.6761      2.00000
     15      10.7684      2.00000
     16      11.6919      0.00138
     17      12.3838      0.00000
     18      14.1696      0.00000
     19      14.6105      0.00000
     20      14.6237      0.00000
     21      16.7975      0.00000
     22      19.5060      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8628      2.00000
      2      -8.4820      2.00000
      3      -8.3126      2.00000
      4      -2.8590      2.00000
      5      -2.8312      2.00000
      6      -0.0498      2.00000
      7       0.5829      2.00000
      8       0.9065      2.00000
      9       1.3634      2.00000
     10       1.7166      2.00000
     11       3.9389      2.00000
     12       6.6033      2.00000
     13       7.3886      2.00000
     14       9.1085      2.00000
     15       9.6772      2.00000
     16      10.0923      2.00000
     17      11.4619      1.04260
     18      15.4321      0.00000
     19      17.1469      0.00000
     20      17.2768      0.00000
     21      17.4293      0.00000
     22      17.7920      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2850      2.00000
      2      -8.6809      2.00000
      3      -6.1053      2.00000
      4      -4.2274      2.00000
      5      -1.5126      2.00000
      6      -1.1077      2.00000
      7       0.8875      2.00000
      8       2.0802      2.00000
      9       3.3676      2.00000
     10       3.7480      2.00000
     11       4.7671      2.00000
     12       4.8197      2.00000
     13       5.4999      2.00000
     14       5.6174      2.00000
     15       9.5488      2.00000
     16      10.1249      2.00000
     17      11.1155      2.00000
     18      13.9054      0.00000
     19      14.2861      0.00000
     20      15.4418      0.00000
     21      18.1754      0.00000
     22      19.0417      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9452      2.00000
      2      -7.6004      2.00000
      3      -5.7984      2.00000
      4      -5.7883      2.00000
      5      -3.8317      2.00000
      6      -0.4808      2.00000
      7      -0.3486      2.00000
      8       2.6146      2.00000
      9       2.6752      2.00000
     10       3.7774      2.00000
     11       3.9679      2.00000
     12       5.1608      2.00000
     13       7.7359      2.00000
     14       8.9932      2.00000
     15       9.3572      2.00000
     16      10.4416      2.00000
     17      12.4238      0.00000
     18      12.4863      0.00000
     19      14.8935      0.00000
     20      15.7239      0.00000
     21      17.4026      0.00000
     22      19.1496      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1794      2.00000
      2      -8.1880      2.00000
      3      -5.3882      2.00000
      4      -5.1693      2.00000
      5      -3.3675      2.00000
      6      -3.2312      2.00000
      7      -0.4077      2.00000
      8       0.1568      2.00000
      9       1.8370      2.00000
     10       3.6121      2.00000
     11       3.9288      2.00000
     12       7.7925      2.00000
     13       9.6312      2.00000
     14      10.2828      2.00000
     15      10.7178      2.00000
     16      11.4255      1.43016
     17      12.7084      0.00000
     18      13.3786      0.00000
     19      15.0292      0.00000
     20      15.9149      0.00000
     21      17.0712      0.00000
     22      18.5406      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1995      2.00000
      2      -7.8769      2.00000
      3      -7.8230      2.00000
      4      -5.1391      2.00000
      5      -3.9197      2.00000
      6      -1.4983      2.00000
      7      -0.2911      2.00000
      8       0.9425      2.00000
      9       1.8917      2.00000
     10       3.5098      2.00000
     11       4.0392      2.00000
     12       6.8177      2.00000
     13       8.5371      2.00000
     14       9.7971      2.00000
     15      10.4197      2.00000
     16      11.5393      0.29763
     17      12.3096      0.00000
     18      15.1987      0.00000
     19      15.8178      0.00000
     20      17.5716      0.00000
     21      17.6446      0.00000
     22      18.3776      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5532      2.00000
      2      -7.5058      2.00000
      3      -6.8485      2.00000
      4      -6.1277      2.00000
      5      -3.1880      2.00000
      6      -1.2737      2.00000
      7       0.4708      2.00000
      8       3.6374      2.00000
      9       4.0043      2.00000
     10       4.1542      2.00000
     11       4.5796      2.00000
     12       5.5010      2.00000
     13       5.5640      2.00000
     14       7.0555      2.00000
     15       7.2550      2.00000
     16      10.3888      2.00000
     17      12.9495      0.00000
     18      14.3460      0.00000
     19      16.6364      0.00000
     20      17.5608      0.00000
     21      17.6041      0.00000
     22      19.3056      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6475      2.00000
      2      -8.1319      2.00000
      3      -7.2184      2.00000
      4      -3.8840      2.00000
      5      -2.4455      2.00000
      6      -0.8961      2.00000
      7       0.2921      2.00000
      8       0.3117      2.00000
      9       1.8943      2.00000
     10       2.7389      2.00000
     11       3.5238      2.00000
     12       7.7686      2.00000
     13       7.9202      2.00000
     14       8.5052      2.00000
     15       9.6098      2.00000
     16      11.0638      2.00000
     17      11.7365      0.00013
     18      15.2306      0.00000
     19      15.2563      0.00000
     20      15.2624      0.00000
     21      17.5028      0.00000
     22      19.4135      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5976      2.00000
      2      -7.9300      2.00000
      3      -5.2776      2.00000
      4      -4.1269      2.00000
      5      -3.2144      2.00000
      6      -3.1238      2.00000
      7      -1.7410      2.00000
      8       0.2917      2.00000
      9       1.7613      2.00000
     10       2.8539      2.00000
     11       2.9870      2.00000
     12       7.5388      2.00000
     13      10.7226      2.00000
     14      11.1480      1.99999
     15      11.5243      0.40688
     16      12.1779      0.00000
     17      12.3356      0.00000
     18      14.5875      0.00000
     19      16.5528      0.00000
     20      16.6065      0.00000
     21      18.1584      0.00000
     22      18.2787      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3706      2.00000
      2      -8.1476      2.00000
      3      -6.4325      2.00000
      4      -6.0619      2.00000
      5      -4.5509      2.00000
      6      -1.2542      2.00000
      7      -0.6838      2.00000
      8       2.1067      2.00000
      9       2.4833      2.00000
     10       3.3409      2.00000
     11       3.4211      2.00000
     12       8.0845      2.00000
     13       8.7838      2.00000
     14       9.6232      2.00000
     15       9.8806      2.00000
     16      10.1850      2.00000
     17      11.6601      0.00596
     18      14.5937      0.00000
     19      16.1155      0.00000
     20      16.3617      0.00000
     21      16.6511      0.00000
     22      19.3641      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4386      2.00000
      2      -8.1806      2.00000
      3      -7.8161      2.00000
      4      -6.2942      2.00000
      5      -3.4506      2.00000
      6       0.0484      2.00000
      7       2.3108      2.00000
      8       2.6853      2.00000
      9       3.4675      2.00000
     10       3.8613      2.00000
     11       4.5302      2.00000
     12       5.2156      2.00000
     13       5.4704      2.00000
     14       6.6842      2.00000
     15       8.6773      2.00000
     16       9.3867      2.00000
     17      13.2699      0.00000
     18      14.2447      0.00000
     19      14.7164      0.00000
     20      15.3149      0.00000
     21      16.9859      0.00000
     22      19.5850      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8378      2.00000
      2      -7.7516      2.00000
      3      -6.4724      2.00000
      4      -3.1873      2.00000
      5      -0.1425      2.00000
      6      -0.0881      2.00000
      7      -0.0654      2.00000
      8       0.3390      2.00000
      9       1.4185      2.00000
     10       1.4377      2.00000
     11       2.6135      2.00000
     12       5.0223      2.00000
     13       8.4936      2.00000
     14       9.7147      2.00000
     15      10.3026      2.00000
     16      11.1283      2.00000
     17      11.9463      0.00000
     18      12.1057      0.00000
     19      12.2384      0.00000
     20      16.4270      0.00000
     21      18.3148      0.00000
     22      20.1777      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4505      2.00000
      2      -7.7874      2.00000
      3      -5.4040      2.00000
      4      -4.3546      2.00000
      5      -1.4373      2.00000
      6      -1.4170      2.00000
      7      -0.1459      2.00000
      8       0.2601      2.00000
      9       0.3304      2.00000
     10       1.9330      2.00000
     11       2.5534      2.00000
     12       7.5082      2.00000
     13       7.5890      2.00000
     14      11.4016      1.63449
     15      11.4987      0.63963
     16      11.8840      0.00000
     17      12.0801      0.00000
     18      14.0391      0.00000
     19      14.7976      0.00000
     20      15.5391      0.00000
     21      17.1000      0.00000
     22      19.6133      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8531      2.00000
      2      -8.8121      2.00000
      3      -7.6732      2.00000
      4      -4.3303      2.00000
      5      -1.7367      2.00000
      6      -1.1998      2.00000
      7       0.3968      2.00000
      8       1.3605      2.00000
      9       2.6710      2.00000
     10       2.8276      2.00000
     11       3.7650      2.00000
     12       5.2391      2.00000
     13       7.6648      2.00000
     14       9.2903      2.00000
     15       9.5764      2.00000
     16       9.7243      2.00000
     17      12.5759      0.00000
     18      13.0751      0.00000
     19      15.7746      0.00000
     20      16.1456      0.00000
     21      17.2430      0.00000
     22      19.8549      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9023      2.00000
      2      -8.9206      2.00000
      3      -6.1673      2.00000
      4      -5.5162      2.00000
      5      -0.9880      2.00000
      6       0.4323      2.00000
      7       1.5136      2.00000
      8       1.8438      2.00000
      9       3.0025      2.00000
     10       3.7451      2.00000
     11       4.1283      2.00000
     12       5.2635      2.00000
     13       5.5175      2.00000
     14       6.7303      2.00000
     15       7.0272      2.00000
     16      10.7900      2.00000
     17      11.4071      1.59248
     18      12.8986      0.00000
     19      13.8477      0.00000
     20      14.1732      0.00000
     21      18.3667      0.00000
     22      21.5142      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
  9.421  12.510   0.000   0.001  -0.000  -0.003  -0.008   0.001
 12.510  16.610   0.001   0.002  -0.000  -0.004  -0.011   0.001
  0.000   0.001  -3.630   0.001  -0.003   7.100  -0.003   0.006
  0.001   0.002   0.001  -3.641   0.003  -0.003   7.116  -0.005
 -0.000  -0.000  -0.003   0.003  -3.625   0.006  -0.005   7.093
 -0.003  -0.004   7.100  -0.003   0.006 -15.981   0.008  -0.010
 -0.008  -0.011  -0.003   7.116  -0.005   0.008 -16.003   0.010
  0.001   0.001   0.006  -0.005   7.093  -0.010   0.010 -15.970
 total augmentation occupancy for first ion, spin component:           1
  8.710  -4.033   0.218   0.671  -0.066   0.027   0.108  -0.013
 -4.033   1.993  -0.120  -0.378   0.051  -0.011  -0.058   0.008
  0.218  -0.120   1.544   0.078   0.109   0.127  -0.011   0.027
  0.671  -0.378   0.078   2.053  -0.039  -0.010   0.193  -0.018
 -0.066   0.051   0.109  -0.039   1.387   0.027  -0.018   0.094
  0.027  -0.011   0.127  -0.010   0.027   0.014  -0.001   0.004
  0.108  -0.058  -0.011   0.193  -0.018  -0.001   0.021  -0.002
 -0.013   0.008   0.027  -0.018   0.094   0.004  -0.002   0.009


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


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1392: real time    0.1392
    STRESS:  cpu time    0.3363: real time    0.3363
    FORCOR:  cpu time    0.0290: real time    0.0290
    FORHAR:  cpu time    0.0069: real time    0.0069
    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   123.33301   123.33301   123.33301
  Ewald    -731.46279  -471.10753  -181.84894   191.93016     5.66805   -73.60347
  Hartree   -12.46171    48.29554    83.96510    43.73936     7.82925   -10.70550
  E(xc)    -124.85075  -123.89304  -123.36052     0.64791    -0.26128    -0.37763
  Local     233.95829   -58.30031  -331.37976  -214.80563   -10.85161    74.27629
  n-local   -30.19742   -29.48130   -29.97531     2.15344    -7.69623    -3.83313
  augment    -3.07855    -3.21248    -3.67765    -0.09540     0.00878     0.07843
  Kinetic   572.15458   539.16031   502.21984   -35.02053    55.59142    37.11850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.39466    24.79420    39.27577   -11.45070    50.28839    22.95349
  in kB    1029.64056   931.90111  1476.19751  -430.37952  1890.11158   862.71725
  external pressure =     1145.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.731E+01 0.423E+01 0.505E+02   0.722E+01 -.573E+01 -.544E+02   -.138E+01 -.845E+00 0.473E+00   0.160E-03 0.137E-03 -.370E-03
   0.731E+01 -.423E+01 -.505E+02   -.722E+01 0.573E+01 0.544E+02   0.138E+01 0.845E+00 -.473E+00   -.160E-03 -.137E-03 0.370E-03
   -.731E+01 0.423E+01 0.505E+02   0.722E+01 -.573E+01 -.544E+02   -.138E+01 -.845E+00 0.473E+00   0.160E-03 0.137E-03 -.370E-03
   0.731E+01 -.423E+01 -.505E+02   -.722E+01 0.573E+01 0.544E+02   0.138E+01 0.845E+00 -.473E+00   -.160E-03 -.137E-03 0.370E-03
   -.731E+01 0.423E+01 0.505E+02   0.722E+01 -.573E+01 -.544E+02   -.138E+01 -.845E+00 0.473E+00   0.160E-03 0.137E-03 -.370E-03
   0.731E+01 -.423E+01 -.505E+02   -.722E+01 0.573E+01 0.544E+02   0.138E+01 0.845E+00 -.473E+00   -.160E-03 -.137E-03 0.370E-03
   -.731E+01 0.423E+01 0.505E+02   0.722E+01 -.573E+01 -.544E+02   -.138E+01 -.845E+00 0.473E+00   0.160E-03 0.137E-03 -.370E-03
   0.731E+01 -.423E+01 -.505E+02   -.722E+01 0.573E+01 0.544E+02   0.138E+01 0.845E+00 -.473E+00   -.160E-03 -.137E-03 0.370E-03
 -----------------------------------------------------------------------------------------------
   0.160E-11 0.697E-12 0.325E-12   0.444E-14 -.124E-13 0.284E-13   -.222E-15 0.777E-15 0.389E-15   -.845E-14 -.483E-14 -.133E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.43862     -1.05072      1.48579        -1.473317     -2.351441     -3.451589
      2.39709     -0.80275      2.72419         1.473317      2.351441      3.451589
      2.94423     -0.47948     -0.88179        -1.473317     -2.351441     -3.451589
      2.90270     -0.23151      0.35660         1.473317      2.351441      3.451589
      1.68180     -2.60305      0.38716        -1.473317     -2.351441     -3.451589
      1.64027     -2.35508      1.62555         1.473317      2.351441      3.451589
      4.22218     -2.38076      1.09005        -1.473317     -2.351441     -3.451589
      4.18065     -2.13279      2.32845         1.473317      2.351441      3.451589
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -53.60015939 eV

  energy  without entropy=      -53.58764628  energy(sigma->0) =      -53.59390283
 
 d Force = 0.1314999E+01[-0.811E-01, 0.271E+01]  d Energy = 0.1403904E+01-0.889E-01
 d Force = 0.1904582E+02[ 0.223E+02, 0.158E+02]  d Ewald  = 0.1983508E+02-0.789E+00


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


    POTLOK:  cpu time    0.0300: real time    0.0300


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




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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0298: real time    0.0298
     LOOP+:  cpu time    5.5077: real time    5.5078


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0273: real time    0.0273
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5894: real time    0.5894
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6799: real time    0.6799

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.1790504E+00  (-0.1875428E+00)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8103880 magnetization 

 Broyden mixing:
  rms(total) = 0.32770E-01    rms(broyden)= 0.32756E-01
  rms(prec ) = 0.72352E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.42616971
  -Hartree energ DENC   =      -119.91185443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20196584
  PAW double counting   =      3685.98259484    -3691.72203456
  entropy T*S    EENTRO =        -0.01120791
  eigenvalues    EBANDS =        40.57218212
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.77920999 eV

  energy without entropy =      -53.76800209  energy(sigma->0) =      -53.77360604


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6476: real time    0.6476
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7231: real time    0.7231

 eigenvalue-minimisations  :  1836
 total energy-change (2. order) : 0.2291424E-03  (-0.1977721E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8106375 magnetization 

 Broyden mixing:
  rms(total) = 0.19210E-01    rms(broyden)= 0.19209E-01
  rms(prec ) = 0.40276E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0207
  2.0207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.42616971
  -Hartree energ DENC   =      -120.07140991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.21214184
  PAW double counting   =      3687.20459083    -3692.94490214
  entropy T*S    EENTRO =        -0.01140258
  eigenvalues    EBANDS =        40.72285701
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.77898085 eV

  energy without entropy =      -53.76757827  energy(sigma->0) =      -53.77327956


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0215: real time    0.0215
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4677: real time    0.4677
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5345: real time    0.5345

 eigenvalue-minimisations  :  1594
 total energy-change (2. order) : 0.7479316E-03  (-0.1957742E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8103814 magnetization 

 Broyden mixing:
  rms(total) = 0.23350E-02    rms(broyden)= 0.23347E-02
  rms(prec ) = 0.51817E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5641
  1.0974  2.0309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.42616971
  -Hartree energ DENC   =      -120.22582412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22208904
  PAW double counting   =      3688.64389238    -3694.38597605
  entropy T*S    EENTRO =        -0.01161705
  eigenvalues    EBANDS =        40.87005877
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.77823292 eV

  energy without entropy =      -53.76661587  energy(sigma->0) =      -53.77242440


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4761: real time    0.4761
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5423: real time    0.5423

 eigenvalue-minimisations  :  1642
 total energy-change (2. order) :-0.9154115E-05  (-0.2192820E-04)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8104165 magnetization 

 Broyden mixing:
  rms(total) = 0.15224E-02    rms(broyden)= 0.15224E-02
  rms(prec ) = 0.23243E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6422
  1.1030  2.2008  1.6229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.42616971
  -Hartree energ DENC   =      -120.19256976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.21981613
  PAW double counting   =      3688.82928313    -3694.57056907
  entropy T*S    EENTRO =        -0.01160200
  eigenvalues    EBANDS =        40.83825539
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.77824207 eV

  energy without entropy =      -53.76664007  energy(sigma->0) =      -53.77244107


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5156: real time    0.5156
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5391: real time    0.5392

 eigenvalue-minimisations  :  1706
 total energy-change (2. order) : 0.2704282E-06  (-0.4883755E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8104165 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.42616971
  -Hartree energ DENC   =      -120.18484112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.21926979
  PAW double counting   =      3688.99822057    -3694.73909864
  entropy T*S    EENTRO =        -0.01160626
  eigenvalues    EBANDS =        40.83066976
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -53.77824180 eV

  energy without entropy =      -53.76663554  energy(sigma->0) =      -53.77243867


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9113       2 -44.9113       3 -44.9113       4 -44.9113       5 -44.9113
       6 -44.9113       7 -44.9113       8 -44.9113
 
 
 
 E-fermi :  11.4370     XC(G=0): -13.6245     alpha+bet :-18.8091

 Fermi energy:        11.4369950450

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7901      2.00000
      2      -6.1436      2.00000
      3      -4.0664      2.00000
      4      -3.6995      2.00000
      5      -3.1642      2.00000
      6      -1.5120      2.00000
      7      -1.1276      2.00000
      8       0.6070      2.00000
      9       3.3178      2.00000
     10       3.3472      2.00000
     11       3.8709      2.00000
     12       5.4021      2.00000
     13       7.1624      2.00000
     14       8.5793      2.00000
     15       9.7762      2.00000
     16      10.2641      2.00000
     17      11.0276      2.00000
     18      12.5851      0.00000
     19      13.0397      0.00000
     20      13.9848      0.00000
     21      16.4402      0.00000
     22      18.6797      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5786      2.00000
      2      -7.4687      2.00000
      3      -6.5499      2.00000
      4      -3.7541      2.00000
      5      -3.7461      2.00000
      6      -0.1290      2.00000
      7       0.6268      2.00000
      8       1.5272      2.00000
      9       3.3108      2.00000
     10       3.5064      2.00000
     11       4.6904      2.00000
     12       5.2096      2.00000
     13       6.5109      2.00000
     14       7.9897      2.00000
     15       8.4521      2.00000
     16      10.2652      2.00000
     17      11.7975      0.00000
     18      12.0213      0.00000
     19      14.7787      0.00000
     20      15.5528      0.00000
     21      15.7629      0.00000
     22      18.9735      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2145      2.00000
      2      -8.1727      2.00000
      3      -6.4806      2.00000
      4      -4.4330      2.00000
      5      -3.0138      2.00000
      6      -1.1063      2.00000
      7       2.8302      2.00000
      8       3.2586      2.00000
      9       3.5989      2.00000
     10       3.8329      2.00000
     11       4.0420      2.00000
     12       4.3756      2.00000
     13       5.1536      2.00000
     14       5.9591      2.00000
     15       8.8135      2.00000
     16      10.0066      2.00000
     17      10.0621      2.00000
     18      14.9604      0.00000
     19      16.6097      0.00000
     20      16.8510      0.00000
     21      17.3272      0.00000
     22      18.8941      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6755      2.00000
      2      -5.6444      2.00000
      3      -5.3137      2.00000
      4      -4.9780      2.00000
      5      -2.1648      2.00000
      6      -1.1640      2.00000
      7       0.9006      2.00000
      8       1.0839      2.00000
      9       2.9521      2.00000
     10       3.1044      2.00000
     11       3.2663      2.00000
     12       4.0567      2.00000
     13       7.4729      2.00000
     14       8.5364      2.00000
     15       9.1498      2.00000
     16       9.7351      2.00000
     17      11.7282      0.00004
     18      12.6400      0.00000
     19      14.1298      0.00000
     20      14.7196      0.00000
     21      16.1267      0.00000
     22      18.9121      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5993      2.00000
      2      -8.6794      2.00000
      3      -3.9086      2.00000
      4      -3.2120      2.00000
      5      -2.3491      2.00000
      6      -2.2604      2.00000
      7      -0.5779      2.00000
      8       0.3977      2.00000
      9       2.6138      2.00000
     10       2.7930      2.00000
     11       4.0334      2.00000
     12       6.5618      2.00000
     13       6.7324      2.00000
     14       7.2725      2.00000
     15      10.4670      2.00000
     16      11.4620      0.72410
     17      11.8929      0.00000
     18      12.0452      0.00000
     19      15.4755      0.00000
     20      15.8901      0.00000
     21      16.7083      0.00000
     22      18.6194      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2185      2.00000
      2      -8.4233      2.00000
      3      -7.1806      2.00000
      4      -4.0572      2.00000
      5      -3.6082      2.00000
      6       0.0106      2.00000
      7       1.3241      2.00000
      8       1.5544      2.00000
      9       1.6701      2.00000
     10       2.2636      2.00000
     11       3.7339      2.00000
     12       3.9347      2.00000
     13       7.5814      2.00000
     14       9.9631      2.00000
     15      10.4354      2.00000
     16      11.1901      1.99952
     17      12.2956      0.00000
     18      13.9336      0.00000
     19      15.2361      0.00000
     20      16.6113      0.00000
     21      16.6320      0.00000
     22      18.2484      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6109      2.00000
      2      -7.0851      2.00000
      3      -7.0010      2.00000
      4      -5.9996      2.00000
      5      -3.6750      2.00000
      6       0.4743      2.00000
      7       1.1939      2.00000
      8       1.2187      2.00000
      9       2.8731      2.00000
     10       3.8510      2.00000
     11       3.9599      2.00000
     12       4.4121      2.00000
     13       5.7978      2.00000
     14       6.1287      2.00000
     15      11.1724      1.99982
     16      11.8338      0.00000
     17      13.3012      0.00000
     18      15.1192      0.00000
     19      16.6296      0.00000
     20      16.6731      0.00000
     21      17.7287      0.00000
     22      17.7918      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7618      2.00000
      2      -7.7885      2.00000
      3      -5.0503      2.00000
      4      -4.8412      2.00000
      5      -2.2118      2.00000
      6      -0.4661      2.00000
      7       0.9054      2.00000
      8       1.0983      2.00000
      9       1.7867      2.00000
     10       2.3220      2.00000
     11       4.0441      2.00000
     12       4.0781      2.00000
     13       7.5552      2.00000
     14       8.3617      2.00000
     15       9.3866      2.00000
     16      10.5637      2.00000
     17      11.9662      0.00000
     18      14.5667      0.00000
     19      15.7244      0.00000
     20      16.3531      0.00000
     21      16.5083      0.00000
     22      17.9031      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7832      2.00000
      2      -8.4766      2.00000
      3      -4.2566      2.00000
      4      -2.6971      2.00000
      5      -2.0771      2.00000
      6      -0.8008      2.00000
      7      -0.5941      2.00000
      8       0.9161      2.00000
      9       0.9286      2.00000
     10       1.5950      2.00000
     11       1.7350      2.00000
     12       5.3847      2.00000
     13       8.9447      2.00000
     14       9.6008      2.00000
     15      10.9383      2.00000
     16      11.2065      1.99889
     17      12.2783      0.00000
     18      13.4821      0.00000
     19      14.2473      0.00000
     20      16.1451      0.00000
     21      16.8643      0.00000
     22      18.2183      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1713      2.00000
      2      -7.3580      2.00000
      3      -5.9532      2.00000
      4      -5.3310      2.00000
      5      -1.7488      2.00000
      6      -1.1183      2.00000
      7      -0.2170      2.00000
      8       0.0640      2.00000
      9       2.0091      2.00000
     10       2.7995      2.00000
     11       3.2845      2.00000
     12       3.9303      2.00000
     13       8.2209      2.00000
     14       9.8307      2.00000
     15      11.2053      1.99895
     16      13.4007      0.00000
     17      13.8171      0.00000
     18      14.4499      0.00000
     19      15.0490      0.00000
     20      15.2551      0.00000
     21      17.3946      0.00000
     22      18.1638      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2884      2.00000
      2      -8.1681      2.00000
      3      -7.9552      2.00000
      4      -6.3430      2.00000
      5      -1.8318      2.00000
      6      -0.6673      2.00000
      7       0.7011      2.00000
      8       2.7011      2.00000
      9       3.0229      2.00000
     10       3.1380      2.00000
     11       4.3700      2.00000
     12       4.5481      2.00000
     13       5.8804      2.00000
     14       6.9683      2.00000
     15       9.6503      2.00000
     16      10.9885      2.00000
     17      13.9724      0.00000
     18      14.4997      0.00000
     19      14.5228      0.00000
     20      16.6484      0.00000
     21      16.9781      0.00000
     22      17.5192      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0884      2.00000
      2      -8.7974      2.00000
      3      -5.5004      2.00000
      4      -5.3165      2.00000
      5      -0.8949      2.00000
      6      -0.0186      2.00000
      7       1.2993      2.00000
      8       1.4724      2.00000
      9       1.4838      2.00000
     10       2.3260      2.00000
     11       4.5749      2.00000
     12       5.1687      2.00000
     13       6.2615      2.00000
     14       7.6174      2.00000
     15       8.6512      2.00000
     16      10.3484      2.00000
     17      12.4278      0.00000
     18      12.6490      0.00000
     19      14.2700      0.00000
     20      14.9363      0.00000
     21      19.0935      0.00000
     22      19.2848      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8578      2.00000
      2      -6.1833      2.00000
      3      -4.4980      2.00000
      4      -3.0646      2.00000
      5      -1.5293      2.00000
      6      -1.2118      2.00000
      7      -1.1798      2.00000
      8       0.0950      2.00000
      9       1.1796      2.00000
     10       1.6858      2.00000
     11       3.4380      2.00000
     12       5.2772      2.00000
     13       8.9186      2.00000
     14       9.5285      2.00000
     15      10.4797      2.00000
     16      10.8572      2.00000
     17      11.8398      0.00000
     18      12.0842      0.00000
     19      12.8021      0.00000
     20      15.5385      0.00000
     21      16.0089      0.00000
     22      19.0836      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9279      2.00000
      2      -6.7632      2.00000
      3      -6.3176      2.00000
      4      -4.3593      2.00000
      5      -1.3594      2.00000
      6      -1.1076      2.00000
      7      -0.4115      2.00000
      8       0.9145      2.00000
      9       1.2221      2.00000
     10       2.6530      2.00000
     11       4.2083      2.00000
     12       5.8827      2.00000
     13       8.3259      2.00000
     14       8.7508      2.00000
     15       9.4635      2.00000
     16      10.8579      2.00000
     17      11.8631      0.00000
     18      13.3420      0.00000
     19      13.9047      0.00000
     20      16.0733      0.00000
     21      17.4700      0.00000
     22      18.0186      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7042      2.00000
      2      -8.7142      2.00000
      3      -6.4924      2.00000
      4      -5.5958      2.00000
      5      -1.7878      2.00000
      6      -0.2169      2.00000
      7       0.9733      2.00000
      8       3.2625      2.00000
      9       3.7457      2.00000
     10       3.9959      2.00000
     11       5.1692      2.00000
     12       5.3948      2.00000
     13       6.6137      2.00000
     14       6.7771      2.00000
     15       6.8670      2.00000
     16       7.1005      2.00000
     17      10.9361      2.00000
     18      13.5012      0.00000
     19      15.2980      0.00000
     20      16.7372      0.00000
     21      17.3243      0.00000
     22      18.7598      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4434      2.00000
      2      -6.1802      2.00000
      3      -5.9391      2.00000
      4      -5.4153      2.00000
      5      -1.6754      2.00000
      6       0.6512      2.00000
      7       0.9544      2.00000
      8       1.4250      2.00000
      9       2.4556      2.00000
     10       2.9733      2.00000
     11       3.4099      2.00000
     12       5.6550      2.00000
     13       7.5698      2.00000
     14       8.3599      2.00000
     15       8.5991      2.00000
     16       8.7237      2.00000
     17      10.2588      2.00000
     18      10.5133      2.00000
     19      12.9396      0.00000
     20      15.2078      0.00000
     21      18.6427      0.00000
     22      19.2535      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9302      2.00000
      2      -7.2446      2.00000
      3      -6.1510      2.00000
      4      -4.0720      2.00000
      5      -2.9349      2.00000
      6      -0.5165      2.00000
      7       0.9364      2.00000
      8       2.6218      2.00000
      9       2.6505      2.00000
     10       2.9562      2.00000
     11       3.2696      2.00000
     12       3.9650      2.00000
     13       6.4446      2.00000
     14       8.7621      2.00000
     15       9.6610      2.00000
     16      10.8511      2.00000
     17      11.3939      1.45751
     18      13.2908      0.00000
     19      14.2568      0.00000
     20      15.2173      0.00000
     21      15.4329      0.00000
     22      19.1972      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2732      2.00000
      2      -7.8983      2.00000
      3      -5.1465      2.00000
      4      -4.6853      2.00000
      5      -3.5013      2.00000
      6      -1.5421      2.00000
      7       0.3532      2.00000
      8       1.4124      2.00000
      9       1.7902      2.00000
     10       3.1623      2.00000
     11       3.6800      2.00000
     12       4.6799      2.00000
     13       8.4110      2.00000
     14       9.7253      2.00000
     15      10.6687      2.00000
     16      11.6785      0.00064
     17      12.2144      0.00000
     18      14.2385      0.00000
     19      14.4984      0.00000
     20      14.6477      0.00000
     21      16.7034      0.00000
     22      19.7752      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8606      2.00000
      2      -8.4820      2.00000
      3      -8.3119      2.00000
      4      -2.8166      2.00000
      5      -2.8160      2.00000
      6      -0.0798      2.00000
      7       0.5982      2.00000
      8       0.9297      2.00000
      9       1.3099      2.00000
     10       1.7957      2.00000
     11       4.0455      2.00000
     12       6.6397      2.00000
     13       7.4000      2.00000
     14       9.0105      2.00000
     15       9.5771      2.00000
     16      10.0868      2.00000
     17      11.4791      0.55146
     18      15.4449      0.00000
     19      17.2079      0.00000
     20      17.2106      0.00000
     21      17.4794      0.00000
     22      17.7697      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2831      2.00000
      2      -8.6770      2.00000
      3      -6.1107      2.00000
      4      -4.2340      2.00000
      5      -1.4629      2.00000
      6      -1.0683      2.00000
      7       0.9128      2.00000
      8       2.1663      2.00000
      9       3.4400      2.00000
     10       3.7538      2.00000
     11       4.7465      2.00000
     12       4.7705      2.00000
     13       5.4652      2.00000
     14       5.5561      2.00000
     15       9.5320      2.00000
     16      10.1022      2.00000
     17      11.0918      2.00000
     18      13.9609      0.00000
     19      14.2777      0.00000
     20      15.3519      0.00000
     21      18.2911      0.00000
     22      19.0960      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9430      2.00000
      2      -7.5989      2.00000
      3      -5.7981      2.00000
      4      -5.7810      2.00000
      5      -3.7931      2.00000
      6      -0.5228      2.00000
      7      -0.3178      2.00000
      8       2.5586      2.00000
      9       2.6844      2.00000
     10       3.8673      2.00000
     11       4.0854      2.00000
     12       5.2067      2.00000
     13       7.7300      2.00000
     14       8.8924      2.00000
     15       9.2793      2.00000
     16      10.5216      2.00000
     17      12.3964      0.00000
     18      12.4676      0.00000
     19      14.9946      0.00000
     20      15.6544      0.00000
     21      17.3175      0.00000
     22      19.1674      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1771      2.00000
      2      -8.1934      2.00000
      3      -5.3432      2.00000
      4      -5.1550      2.00000
      5      -3.3477      2.00000
      6      -3.2801      2.00000
      7      -0.3994      2.00000
      8       0.1407      2.00000
      9       1.8117      2.00000
     10       3.7113      2.00000
     11       4.0546      2.00000
     12       7.8264      2.00000
     13       9.6121      2.00000
     14      10.3195      2.00000
     15      10.6146      2.00000
     16      11.4055      1.34429
     17      12.5110      0.00000
     18      13.4774      0.00000
     19      15.1374      0.00000
     20      15.8188      0.00000
     21      17.0260      0.00000
     22      18.5545      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2036      2.00000
      2      -7.8778      2.00000
      3      -7.8227      2.00000
      4      -5.0969      2.00000
      5      -3.9072      2.00000
      6      -1.4856      2.00000
      7      -0.3289      2.00000
      8       1.0054      2.00000
      9       1.8010      2.00000
     10       3.6101      2.00000
     11       4.1649      2.00000
     12       6.8372      2.00000
     13       8.4729      2.00000
     14       9.6820      2.00000
     15      10.4302      2.00000
     16      11.5356      0.16305
     17      12.2183      0.00000
     18      15.2798      0.00000
     19      16.0224      0.00000
     20      17.4508      0.00000
     21      17.7299      0.00000
     22      18.3830      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5525      2.00000
      2      -7.5038      2.00000
      3      -6.8500      2.00000
      4      -6.1209      2.00000
      5      -3.1539      2.00000
      6      -1.2422      2.00000
      7       0.4869      2.00000
      8       3.7294      2.00000
      9       3.9638      2.00000
     10       4.2705      2.00000
     11       4.5245      2.00000
     12       5.4454      2.00000
     13       5.5182      2.00000
     14       7.0623      2.00000
     15       7.2587      2.00000
     16      10.3943      2.00000
     17      12.8949      0.00000
     18      14.4485      0.00000
     19      16.6020      0.00000
     20      17.5183      0.00000
     21      17.6267      0.00000
     22      19.2180      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6429      2.00000
      2      -8.1303      2.00000
      3      -7.2174      2.00000
      4      -3.8834      2.00000
      5      -2.4072      2.00000
      6      -0.8625      2.00000
      7       0.2401      2.00000
      8       0.3172      2.00000
      9       1.8601      2.00000
     10       2.8414      2.00000
     11       3.6334      2.00000
     12       7.8641      2.00000
     13       7.9363      2.00000
     14       8.4206      2.00000
     15       9.5216      2.00000
     16      11.0109      2.00000
     17      11.5865      0.03451
     18      15.2355      0.00000
     19      15.2393      0.00000
     20      15.3959      0.00000
     21      17.5773      0.00000
     22      19.3250      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5961      2.00000
      2      -7.9282      2.00000
      3      -5.2611      2.00000
      4      -4.0858      2.00000
      5      -3.2679      2.00000
      6      -3.1052      2.00000
      7      -1.7318      2.00000
      8       0.2443      2.00000
      9       1.7825      2.00000
     10       2.9444      2.00000
     11       3.0920      2.00000
     12       7.6097      2.00000
     13      10.6299      2.00000
     14      11.0705      2.00000
     15      11.4629      0.71374
     16      12.0163      0.00000
     17      12.3427      0.00000
     18      14.6520      0.00000
     19      16.5702      0.00000
     20      16.6105      0.00000
     21      18.1155      0.00000
     22      18.3016      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3751      2.00000
      2      -8.1461      2.00000
      3      -6.4330      2.00000
      4      -6.0545      2.00000
      5      -4.5043      2.00000
      6      -1.2872      2.00000
      7      -0.6722      2.00000
      8       2.1559      2.00000
      9       2.5629      2.00000
     10       3.2619      2.00000
     11       3.5273      2.00000
     12       8.1161      2.00000
     13       8.7109      2.00000
     14       9.6340      2.00000
     15       9.7602      2.00000
     16      10.1799      2.00000
     17      11.6659      0.00121
     18      14.6675      0.00000
     19      16.1540      0.00000
     20      16.3127      0.00000
     21      16.7226      0.00000
     22      19.4855      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4324      2.00000
      2      -8.1795      2.00000
      3      -7.8163      2.00000
      4      -6.3043      2.00000
      5      -3.4001      2.00000
      6       0.0848      2.00000
      7       2.3843      2.00000
      8       2.7125      2.00000
      9       3.4217      2.00000
     10       3.9158      2.00000
     11       4.5534      2.00000
     12       5.1902      2.00000
     13       5.4177      2.00000
     14       6.6099      2.00000
     15       8.7247      2.00000
     16       9.3822      2.00000
     17      13.3155      0.00000
     18      14.1703      0.00000
     19      14.6820      0.00000
     20      15.3361      0.00000
     21      17.0928      0.00000
     22      19.6122      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8341      2.00000
      2      -7.7489      2.00000
      3      -6.4736      2.00000
      4      -3.1947      2.00000
      5      -0.1468      2.00000
      6      -0.0597      2.00000
      7      -0.0101      2.00000
      8       0.3935      2.00000
      9       1.3767      2.00000
     10       1.4496      2.00000
     11       2.6963      2.00000
     12       5.0927      2.00000
     13       8.4194      2.00000
     14       9.6770      2.00000
     15      10.2066      2.00000
     16      11.1095      2.00000
     17      11.9650      0.00000
     18      11.9907      0.00000
     19      12.2275      0.00000
     20      16.4757      0.00000
     21      18.3665      0.00000
     22      20.2586      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4479      2.00000
      2      -7.7861      2.00000
      3      -5.3943      2.00000
      4      -4.3468      2.00000
      5      -1.4975      2.00000
      6      -1.3619      2.00000
      7      -0.0753      2.00000
      8       0.1879      2.00000
      9       0.3363      2.00000
     10       2.0119      2.00000
     11       2.6339      2.00000
     12       7.5074      2.00000
     13       7.6995      2.00000
     14      11.2802      1.97339
     15      11.3762      1.61012
     16      11.7458      0.00001
     17      12.0969      0.00000
     18      14.0642      0.00000
     19      14.7924      0.00000
     20      15.5690      0.00000
     21      17.1316      0.00000
     22      19.5400      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8506      2.00000
      2      -8.8128      2.00000
      3      -7.6698      2.00000
      4      -4.3249      2.00000
      5      -1.6787      2.00000
      6      -1.2405      2.00000
      7       0.4626      2.00000
      8       1.4208      2.00000
      9       2.6358      2.00000
     10       2.8356      2.00000
     11       3.8054      2.00000
     12       5.2551      2.00000
     13       7.6911      2.00000
     14       9.2048      2.00000
     15       9.4676      2.00000
     16       9.7771      2.00000
     17      12.5777      0.00000
     18      13.0702      0.00000
     19      15.7823      0.00000
     20      16.1665      0.00000
     21      17.2090      0.00000
     22      19.4536      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8986      2.00000
      2      -8.9181      2.00000
      3      -6.1749      2.00000
      4      -5.5192      2.00000
      5      -0.9250      2.00000
      6       0.4919      2.00000
      7       1.5752      2.00000
      8       1.8983      2.00000
      9       3.0023      2.00000
     10       3.7290      2.00000
     11       4.1594      2.00000
     12       5.2185      2.00000
     13       5.4746      2.00000
     14       6.6582      2.00000
     15       7.0055      2.00000
     16      10.7677      2.00000
     17      11.3970      1.42877
     18      12.9285      0.00000
     19      13.9044      0.00000
     20      14.0746      0.00000
     21      18.4896      0.00000
     22      21.5549      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
  9.420  12.508   0.000   0.001   0.000  -0.002  -0.008  -0.000
 12.508  16.608   0.001   0.002   0.000  -0.003  -0.011  -0.000
  0.000   0.001  -3.629   0.001  -0.003   7.098  -0.003   0.006
  0.001   0.002   0.001  -3.639   0.003  -0.003   7.114  -0.005
  0.000   0.000  -0.003   0.003  -3.624   0.006  -0.005   7.091
 -0.002  -0.003   7.098  -0.003   0.006 -15.977   0.009  -0.009
 -0.008  -0.011  -0.003   7.114  -0.005   0.009 -15.997   0.010
 -0.000  -0.000   0.006  -0.005   7.091  -0.009   0.010 -15.966
 total augmentation occupancy for first ion, spin component:           1
  8.714  -4.036   0.186   0.680  -0.054   0.022   0.109  -0.011
 -4.036   1.995  -0.100  -0.384   0.040  -0.009  -0.059   0.007
  0.186  -0.100   1.555   0.086   0.121   0.128  -0.010   0.028
  0.680  -0.384   0.086   2.045  -0.028  -0.009   0.192  -0.017
 -0.054   0.040   0.121  -0.028   1.387   0.028  -0.017   0.094
  0.022  -0.009   0.128  -0.009   0.028   0.014  -0.001   0.004
  0.109  -0.059  -0.010   0.192  -0.017  -0.001   0.021  -0.002
 -0.011   0.007   0.028  -0.017   0.094   0.004  -0.002   0.009


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


    CHARGE:  cpu time    0.0479: real time    0.0479
    FORLOC:  cpu time    0.0021: real time    0.0021
    FORNL :  cpu time    0.1207: real time    0.1207
    STRESS:  cpu time    0.3007: real time    0.3007
    FORCOR:  cpu time    0.0277: real time    0.0277
    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   123.33301   123.33301   123.33301
  Ewald    -730.77099  -464.97118  -188.68623   197.51969     8.86909   -68.67855
  Hartree   -12.46490    49.35905    83.29304    44.88785     8.65867   -10.03243
  E(xc)    -124.87630  -123.90028  -123.40062     0.66540    -0.25614    -0.37322
  Local     233.96080   -64.70120  -325.51741  -221.35134   -14.79673    69.53975
  n-local   -30.18035   -29.56692   -30.37369     1.91684    -7.82026    -3.98477
  augment    -3.09260    -3.22600    -3.67065    -0.09469     0.00844     0.07039
  Kinetic   571.90925   538.58038   503.58827   -34.53766    56.44682    37.25317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.81791    24.90687    38.56573   -10.99392    51.10989    23.79433
  in kB    1045.54877   936.13583  1449.51012  -413.21126  1920.98821   894.32040
  external pressure =     1143.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.647E+01 0.243E+01 0.512E+02   0.619E+01 -.378E+01 -.550E+02   -.103E+01 -.918E+00 0.596E+00   -.212E-03 -.681E-04 -.540E-03
   0.647E+01 -.243E+01 -.512E+02   -.619E+01 0.378E+01 0.550E+02   0.103E+01 0.918E+00 -.596E+00   0.212E-03 0.681E-04 0.540E-03
   -.647E+01 0.243E+01 0.512E+02   0.619E+01 -.378E+01 -.550E+02   -.103E+01 -.918E+00 0.596E+00   -.212E-03 -.681E-04 -.540E-03
   0.647E+01 -.243E+01 -.512E+02   -.619E+01 0.378E+01 0.550E+02   0.103E+01 0.918E+00 -.596E+00   0.212E-03 0.681E-04 0.540E-03
   -.647E+01 0.243E+01 0.512E+02   0.619E+01 -.378E+01 -.550E+02   -.103E+01 -.918E+00 0.596E+00   -.212E-03 -.681E-04 -.540E-03
   0.647E+01 -.243E+01 -.512E+02   -.619E+01 0.378E+01 0.550E+02   0.103E+01 0.918E+00 -.596E+00   0.212E-03 0.681E-04 0.540E-03
   -.647E+01 0.243E+01 0.512E+02   0.619E+01 -.378E+01 -.550E+02   -.103E+01 -.918E+00 0.596E+00   -.212E-03 -.681E-04 -.540E-03
   0.647E+01 -.243E+01 -.512E+02   -.619E+01 0.378E+01 0.550E+02   0.103E+01 0.918E+00 -.596E+00   0.212E-03 0.681E-04 0.540E-03
 -----------------------------------------------------------------------------------------------
   -.952E-12 0.118E-11 -.795E-12   0.533E-14 -.102E-13 0.213E-13   -.222E-15 0.444E-15 -.222E-15   0.612E-14 -.666E-14 -.330E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.42851     -1.05267      1.48470        -1.315563     -2.266861     -3.154313
      2.40719     -0.80079      2.72528         1.315563      2.266861      3.154313
      2.93412     -0.48144     -0.88288        -1.315563     -2.266861     -3.154313
      2.91280     -0.22955      0.35769         1.315563      2.266861      3.154313
      1.67170     -2.60501      0.38607        -1.315563     -2.266861     -3.154313
      1.65038     -2.35312      1.62664         1.315563      2.266861      3.154313
      4.21207     -2.38272      1.08897        -1.315563     -2.266861     -3.154313
      4.19075     -2.13083      2.32954         1.315563      2.266861      3.154313
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -53.77824180 eV

  energy  without entropy=      -53.76663554  energy(sigma->0) =      -53.77243867
 
 d Force = 0.1776635E+00[ 0.169E+00, 0.186E+00]  d Energy = 0.1780824E+00-0.419E-03
 d Force = 0.8725984E-02[ 0.377E-01,-0.202E-01]  d Ewald  = 0.9148169E-02-0.422E-03


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


    POTLOK:  cpu time    0.0295: real time    0.0295


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.178082  1 .order   -0.177663   -0.185997   -0.169330
  (g-gl).g =-0.123E+02      g.g   = 0.757E+01  gl.gl    = 0.647E+02
 g(Force)  = 0.757E+01   g(Stress)= 0.000E+00 ortho     =-0.142E+01
 gamma     =  -0.19031
 trial     =   0.02372
 opt step  =   0.09489  (harmonic =   0.26472) maximal distance =0.04041924
 next E    =   -54.281653   (d E  =  -0.68149)


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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0265: real time    0.0265
     LOOP+:  cpu time    3.5926: real time    3.5927


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0269: real time    0.0269
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.5837: real time    0.5837
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6736: real time    0.6736

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.4335395E+00  (-0.1695010E+01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8063443 magnetization 

 Broyden mixing:
  rms(total) = 0.90415E-01    rms(broyden)= 0.90368E-01
  rms(prec ) = 0.20212E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.76448636
  -Hartree energ DENC   =      -120.31330768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.21019795
  PAW double counting   =      3688.97594248    -3694.71680513
  entropy T*S    EENTRO =        -0.00812258
  eigenvalues    EBANDS =        40.86948588
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.21178161 eV

  energy without entropy =      -54.20365904  energy(sigma->0) =      -54.20772032


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7446: real time    0.7446
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0497: real time    0.0587
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.8272: real time    0.8363

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5824151E-03  (-0.1826211E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8092786 magnetization 

 Broyden mixing:
  rms(total) = 0.53941E-01    rms(broyden)= 0.53938E-01
  rms(prec ) = 0.11620E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8077
  1.8077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.76448636
  -Hartree energ DENC   =      -120.22441797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.19651377
  PAW double counting   =      3692.09756964    -3697.82738739
  entropy T*S    EENTRO =        -0.00827113
  eigenvalues    EBANDS =        40.78280161
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.21236403 eV

  energy without entropy =      -54.20409290  energy(sigma->0) =      -54.20822846


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.4924: real time    0.4924
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5624: real time    0.5624

 eigenvalue-minimisations  :  1588
 total energy-change (2. order) : 0.6767790E-02  (-0.1671845E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8095072 magnetization 

 Broyden mixing:
  rms(total) = 0.59270E-02    rms(broyden)= 0.59257E-02
  rms(prec ) = 0.10844E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5682
  1.0597  2.0767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.76448636
  -Hartree energ DENC   =      -120.27876584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.19418858
  PAW double counting   =      3681.80032083    -3687.53113293
  entropy T*S    EENTRO =        -0.00862605
  eigenvalues    EBANDS =        40.84759171
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.20559624 eV

  energy without entropy =      -54.19697019  energy(sigma->0) =      -54.20128321


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4880: real time    0.4880
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5541: real time    0.5541

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1603418E-03  (-0.1880178E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8094668 magnetization 

 Broyden mixing:
  rms(total) = 0.43125E-02    rms(broyden)= 0.43124E-02
  rms(prec ) = 0.62721E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5067
  2.0482  1.0397  1.4322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.76448636
  -Hartree energ DENC   =      -120.25185351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.19254598
  PAW double counting   =      3680.17519001    -3685.90588541
  entropy T*S    EENTRO =        -0.00859388
  eigenvalues    EBANDS =        40.82201278
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.20575658 eV

  energy without entropy =      -54.19716270  energy(sigma->0) =      -54.20145964


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4995: real time    0.4995
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5657: real time    0.5657

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3546308E-05  (-0.2361495E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8094719 magnetization 

 Broyden mixing:
  rms(total) = 0.16035E-02    rms(broyden)= 0.16034E-02
  rms(prec ) = 0.22810E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6313
  2.4522  1.9808  1.0461  1.0461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.76448636
  -Hartree energ DENC   =      -120.23940214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.19168622
  PAW double counting   =      3677.47363615    -3683.20433342
  entropy T*S    EENTRO =        -0.00857940
  eigenvalues    EBANDS =        40.81040501
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.20576013 eV

  energy without entropy =      -54.19718073  energy(sigma->0) =      -54.20147043


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4938: real time    0.4939
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0559: real time    0.0559
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.5743: real time    0.5743

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) :-0.1021434E-05  (-0.2108293E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8094766 magnetization 

 Broyden mixing:
  rms(total) = 0.22097E-03    rms(broyden)= 0.22096E-03
  rms(prec ) = 0.40385E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6945
  2.5964  1.8952  1.8952  1.0428  1.0428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.76448636
  -Hartree energ DENC   =      -120.23720371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.19147855
  PAW double counting   =      3676.07057869    -3681.80132492
  entropy T*S    EENTRO =        -0.00857754
  eigenvalues    EBANDS =        40.80846034
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.20576115 eV

  energy without entropy =      -54.19718361  energy(sigma->0) =      -54.20147238


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




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.4410: real time    0.4410
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4723: real time    0.4723

 eigenvalue-minimisations  :   830
 total energy-change (2. order) :-0.2551133E-08  (-0.1580511E-07)
 number of electron      31.9999997 magnetization 
 augmentation part        0.8094766 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.76448636
  -Hartree energ DENC   =      -120.23843455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.19154846
  PAW double counting   =      3675.96876162    -3681.69952983
  entropy T*S    EENTRO =        -0.00857829
  eigenvalues    EBANDS =        40.80964397
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.20576115 eV

  energy without entropy =      -54.19718287  energy(sigma->0) =      -54.20147201


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.9046       2 -44.9046       3 -44.9046       4 -44.9046       5 -44.9046
       6 -44.9046       7 -44.9046       8 -44.9046
 
 
 
 E-fermi :  11.3043     XC(G=0): -13.6287     alpha+bet :-18.8091

 Fermi energy:        11.3042880478

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8018      2.00000
      2      -6.1794      2.00000
      3      -4.0454      2.00000
      4      -3.7205      2.00000
      5      -3.0399      2.00000
      6      -1.6826      2.00000
      7      -1.2156      2.00000
      8       0.5729      2.00000
      9       3.3519      2.00000
     10       3.6200      2.00000
     11       4.1630      2.00000
     12       5.6884      2.00000
     13       7.1576      2.00000
     14       8.6389      2.00000
     15       9.8854      2.00000
     16       9.9870      2.00000
     17      11.0951      1.99691
     18      11.9574      0.00000
     19      12.3998      0.00000
     20      13.7506      0.00000
     21      16.4298      0.00000
     22      18.7427      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5940      2.00000
      2      -7.5003      2.00000
      3      -6.5997      2.00000
      4      -3.7638      2.00000
      5      -3.6120      2.00000
      6       0.0998      2.00000
      7       0.3272      2.00000
      8       1.3680      2.00000
      9       3.5609      2.00000
     10       3.7800      2.00000
     11       4.7835      2.00000
     12       5.2217      2.00000
     13       6.5264      2.00000
     14       7.7452      2.00000
     15       8.7184      2.00000
     16       9.8357      2.00000
     17      11.8559      0.00000
     18      12.1134      0.00000
     19      14.1979      0.00000
     20      15.5143      0.00000
     21      15.7117      0.00000
     22      19.0211      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2344      2.00000
      2      -8.2002      2.00000
      3      -6.5190      2.00000
      4      -4.4636      2.00000
      5      -2.9008      2.00000
      6      -0.9957      2.00000
      7       2.9082      2.00000
      8       3.5399      2.00000
      9       3.6449      2.00000
     10       3.9002      2.00000
     11       4.1491      2.00000
     12       4.1696      2.00000
     13       4.9387      2.00000
     14       5.6969      2.00000
     15       8.7665      2.00000
     16      10.0268      2.00000
     17      10.1271      2.00000
     18      15.0148      0.00000
     19      16.4250      0.00000
     20      16.4828      0.00000
     21      17.5503      0.00000
     22      18.6674      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6888      2.00000
      2      -5.6617      2.00000
      3      -5.3398      2.00000
      4      -5.0280      2.00000
      5      -2.0614      2.00000
      6      -1.0481      2.00000
      7       0.7167      2.00000
      8       0.9321      2.00000
      9       2.9755      2.00000
     10       3.2591      2.00000
     11       3.5631      2.00000
     12       4.3644      2.00000
     13       7.5243      2.00000
     14       8.3048      2.00000
     15       8.9358      2.00000
     16       9.5290      2.00000
     17      11.7586      0.00000
     18      12.7499      0.00000
     19      13.5921      0.00000
     20      14.5257      0.00000
     21      16.1414      0.00000
     22      18.9981      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6106      2.00000
      2      -8.6914      2.00000
      3      -3.8901      2.00000
      4      -3.1854      2.00000
      5      -2.4609      2.00000
      6      -2.2389      2.00000
      7      -0.8012      2.00000
      8       0.5245      2.00000
      9       2.8722      2.00000
     10       2.9951      2.00000
     11       4.0923      2.00000
     12       6.5090      2.00000
     13       6.8902      2.00000
     14       7.3897      2.00000
     15      10.2134      2.00000
     16      11.4192      0.10402
     17      11.5697      0.00017
     18      11.9778      0.00000
     19      15.3511      0.00000
     20      15.4723      0.00000
     21      16.7325      0.00000
     22      18.3605      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2329      2.00000
      2      -8.4517      2.00000
      3      -7.2169      2.00000
      4      -4.0686      2.00000
      5      -3.4900      2.00000
      6      -0.0958      2.00000
      7       1.3292      2.00000
      8       1.6561      2.00000
      9       1.8623      2.00000
     10       2.0799      2.00000
     11       3.7742      2.00000
     12       4.2544      2.00000
     13       7.4155      2.00000
     14       9.7741      2.00000
     15      10.0314      2.00000
     16      11.3835      0.26281
     17      12.3279      0.00000
     18      14.2353      0.00000
     19      15.3745      0.00000
     20      16.2240      0.00000
     21      16.4680      0.00000
     22      17.9264      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6347      2.00000
      2      -7.1383      2.00000
      3      -7.0288      2.00000
      4      -6.0073      2.00000
      5      -3.5419      2.00000
      6       0.5170      2.00000
      7       1.2782      2.00000
      8       1.4256      2.00000
      9       2.9111      2.00000
     10       3.6785      2.00000
     11       3.8134      2.00000
     12       4.6811      2.00000
     13       5.5986      2.00000
     14       5.9316      2.00000
     15      11.1162      1.99219
     16      11.8745      0.00000
     17      13.0320      0.00000
     18      15.5795      0.00000
     19      16.4092      0.00000
     20      16.8469      0.00000
     21      17.7275      0.00000
     22      18.1408      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7766      2.00000
      2      -7.7936      2.00000
      3      -5.1030      2.00000
      4      -4.8780      2.00000
      5      -2.0912      2.00000
      6      -0.3652      2.00000
      7       0.7798      2.00000
      8       0.9007      2.00000
      9       2.0074      2.00000
     10       2.4240      2.00000
     11       4.0688      2.00000
     12       4.3592      2.00000
     13       7.5532      2.00000
     14       8.0455      2.00000
     15       9.2217      2.00000
     16      10.5505      2.00000
     17      12.2346      0.00000
     18      14.2756      0.00000
     19      15.3201      0.00000
     20      16.5286      0.00000
     21      16.5653      0.00000
     22      18.0256      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7933      2.00000
      2      -8.4883      2.00000
      3      -4.2232      2.00000
      4      -2.6688      2.00000
      5      -2.3199      2.00000
      6      -1.0722      2.00000
      7      -0.4513      2.00000
      8       1.0046      2.00000
      9       1.1427      2.00000
     10       1.8351      2.00000
     11       1.8494      2.00000
     12       5.5710      2.00000
     13       8.8638      2.00000
     14       9.7068      2.00000
     15      10.6386      2.00000
     16      10.8486      2.00000
     17      12.2592      0.00000
     18      12.9438      0.00000
     19      14.1727      0.00000
     20      16.4854      0.00000
     21      17.1158      0.00000
     22      18.1114      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1903      2.00000
      2      -7.3740      2.00000
      3      -5.9922      2.00000
      4      -5.3509      2.00000
      5      -1.6071      2.00000
      6      -1.1758      2.00000
      7      -0.2164      2.00000
      8       0.1640      2.00000
      9       2.2266      2.00000
     10       2.5085      2.00000
     11       3.4754      2.00000
     12       4.1156      2.00000
     13       7.9923      2.00000
     14       9.5061      2.00000
     15      11.0608      1.99942
     16      13.4128      0.00000
     17      13.8039      0.00000
     18      14.1410      0.00000
     19      15.2465      0.00000
     20      15.3277      0.00000
     21      17.9775      0.00000
     22      18.1646      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3243      2.00000
      2      -8.1786      2.00000
      3      -7.9845      2.00000
      4      -6.3680      2.00000
      5      -1.6817      2.00000
      6      -0.5143      2.00000
      7       0.7414      2.00000
      8       2.8907      2.00000
      9       2.9931      2.00000
     10       3.1445      2.00000
     11       4.3842      2.00000
     12       4.4096      2.00000
     13       5.6436      2.00000
     14       6.7679      2.00000
     15       9.5840      2.00000
     16      11.0666      1.99922
     17      13.9714      0.00000
     18      14.5558      0.00000
     19      14.7112      0.00000
     20      16.7105      0.00000
     21      16.7999      0.00000
     22      17.6144      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0958      2.00000
      2      -8.8145      2.00000
      3      -5.5219      2.00000
      4      -5.3752      2.00000
      5      -0.7661      2.00000
      6       0.1400      2.00000
      7       1.2146      2.00000
      8       1.3801      2.00000
      9       1.4489      2.00000
     10       2.6205      2.00000
     11       4.6330      2.00000
     12       5.1672      2.00000
     13       6.2356      2.00000
     14       7.3803      2.00000
     15       8.9613      2.00000
     16      10.0528      2.00000
     17      12.3864      0.00000
     18      12.7559      0.00000
     19      13.6154      0.00000
     20      15.0301      0.00000
     21      19.0766      0.00000
     22      19.2546      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8690      2.00000
      2      -6.2057      2.00000
      3      -4.4791      2.00000
      4      -3.0726      2.00000
      5      -1.4220      2.00000
      6      -1.4167      2.00000
      7      -1.4100      2.00000
      8       0.2608      2.00000
      9       1.2290      2.00000
     10       1.9068      2.00000
     11       3.7110      2.00000
     12       5.6268      2.00000
     13       8.9456      2.00000
     14       9.4682      2.00000
     15      10.1801      2.00000
     16      10.8871      2.00000
     17      11.1410      1.97907
     18      11.5829      0.00008
     19      12.9963      0.00000
     20      15.3642      0.00000
     21      15.8784      0.00000
     22      19.3041      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9447      2.00000
      2      -6.7894      2.00000
      3      -6.3419      2.00000
      4      -4.3885      2.00000
      5      -1.3407      2.00000
      6      -0.9815      2.00000
      7      -0.4395      2.00000
      8       1.1229      2.00000
      9       1.2493      2.00000
     10       2.4192      2.00000
     11       4.4718      2.00000
     12       6.1377      2.00000
     13       8.3663      2.00000
     14       8.4926      2.00000
     15       9.0892      2.00000
     16      10.8462      2.00000
     17      11.8938      0.00000
     18      13.3849      0.00000
     19      13.4569      0.00000
     20      16.2363      0.00000
     21      17.3425      0.00000
     22      18.0148      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7197      2.00000
      2      -8.7439      2.00000
      3      -6.5141      2.00000
      4      -5.6400      2.00000
      5      -1.6518      2.00000
      6      -0.0862      2.00000
      7       1.1831      2.00000
      8       3.1312      2.00000
      9       3.7880      2.00000
     10       4.2202      2.00000
     11       4.9259      2.00000
     12       5.2222      2.00000
     13       6.3585      2.00000
     14       6.7352      2.00000
     15       6.9355      2.00000
     16       7.2048      2.00000
     17      11.0411      1.99980
     18      13.5514      0.00000
     19      15.1961      0.00000
     20      16.3089      0.00000
     21      17.4804      0.00000
     22      18.5063      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4543      2.00000
      2      -6.2087      2.00000
      3      -5.9536      2.00000
      4      -5.4681      2.00000
      5      -1.5480      2.00000
      6       0.8494      2.00000
      7       0.9044      2.00000
      8       1.1645      2.00000
      9       2.5875      2.00000
     10       3.2185      2.00000
     11       3.4276      2.00000
     12       5.9403      2.00000
     13       7.4075      2.00000
     14       8.3972      2.00000
     15       8.5882      2.00000
     16       8.6869      2.00000
     17       9.8948      2.00000
     18      10.5791      2.00000
     19      12.2920      0.00000
     20      15.0016      0.00000
     21      18.7007      0.00000
     22      19.8576      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9433      2.00000
      2      -7.2523      2.00000
      3      -6.2026      2.00000
      4      -4.1109      2.00000
      5      -2.7860      2.00000
      6      -0.6559      2.00000
      7       0.9893      2.00000
      8       2.5046      2.00000
      9       2.8669      2.00000
     10       3.1379      2.00000
     11       3.3003      2.00000
     12       4.1567      2.00000
     13       6.4497      2.00000
     14       8.5265      2.00000
     15       9.2983      2.00000
     16      10.9126      2.00000
     17      11.3825      0.26877
     18      13.3401      0.00000
     19      13.9159      0.00000
     20      15.0130      0.00000
     21      15.5567      0.00000
     22      19.6682      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2886      2.00000
      2      -7.9301      2.00000
      3      -5.1567      2.00000
      4      -4.6737      2.00000
      5      -3.3703      2.00000
      6      -1.7094      2.00000
      7       0.0640      2.00000
      8       1.6186      2.00000
      9       2.0163      2.00000
     10       3.1928      2.00000
     11       3.9456      2.00000
     12       4.6846      2.00000
     13       8.6125      2.00000
     14       9.8320      2.00000
     15      10.3686      2.00000
     16      11.6227      0.00001
     17      11.7045      0.00000
     18      14.1394      0.00000
     19      14.4194      0.00000
     20      14.6927      0.00000
     21      16.3836      0.00000
     22      19.9399      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8786      2.00000
      2      -8.5078      2.00000
      3      -8.3325      2.00000
      4      -2.8049      2.00000
      5      -2.7057      2.00000
      6      -0.2527      2.00000
      7       0.7006      2.00000
      8       0.9805      2.00000
      9       1.1209      2.00000
     10       2.0267      2.00000
     11       4.3548      2.00000
     12       6.7154      2.00000
     13       7.4135      2.00000
     14       8.7141      2.00000
     15       9.2436      2.00000
     16      10.0785      2.00000
     17      11.5403      0.00084
     18      15.4082      0.00000
     19      16.9848      0.00000
     20      17.3230      0.00000
     21      17.5381      0.00000
     22      17.6368      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2987      2.00000
      2      -8.6888      2.00000
      3      -6.1571      2.00000
      4      -4.2911      2.00000
      5      -1.3247      2.00000
      6      -0.9720      2.00000
      7       0.9778      2.00000
      8       2.4102      2.00000
      9       3.5904      2.00000
     10       3.7340      2.00000
     11       4.5975      2.00000
     12       4.6867      2.00000
     13       5.3633      2.00000
     14       5.3838      2.00000
     15       9.4778      2.00000
     16      10.0459      2.00000
     17      11.0074      1.99997
     18      14.0786      0.00000
     19      14.2005      0.00000
     20      15.0725      0.00000
     21      18.5823      0.00000
     22      19.2602      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9588      2.00000
      2      -7.6222      2.00000
      3      -5.8242      2.00000
      4      -5.7856      2.00000
      5      -3.6909      2.00000
      6      -0.6750      2.00000
      7      -0.2555      2.00000
      8       2.3890      2.00000
      9       2.6958      2.00000
     10       4.1153      2.00000
     11       4.4289      2.00000
     12       5.3447      2.00000
     13       7.6822      2.00000
     14       8.5607      2.00000
     15       9.0399      2.00000
     16      10.7606      2.00000
     17      12.1088      0.00000
     18      12.5971      0.00000
     19      15.2380      0.00000
     20      15.4069      0.00000
     21      17.0539      0.00000
     22      19.2002      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1953      2.00000
      2      -8.2382      2.00000
      3      -5.2189      2.00000
      4      -5.1366      2.00000
      5      -3.4512      2.00000
      6      -3.3135      2.00000
      7      -0.3839      2.00000
      8       0.0052      2.00000
      9       1.7947      2.00000
     10       3.9981      2.00000
     11       4.4212      2.00000
     12       7.8880      2.00000
     13       9.5229      2.00000
     14      10.3062      2.00000
     15      10.4178      2.00000
     16      11.3647      0.39319
     17      11.9211      0.00000
     18      13.7236      0.00000
     19      15.4527      0.00000
     20      15.4734      0.00000
     21      16.8434      0.00000
     22      18.5726      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2440      2.00000
      2      -7.9035      2.00000
      3      -7.8510      2.00000
      4      -4.9815      2.00000
      5      -3.9000      2.00000
      6      -1.4541      2.00000
      7      -0.4691      2.00000
      8       1.1541      2.00000
      9       1.5403      2.00000
     10       3.8996      2.00000
     11       4.5328      2.00000
     12       6.8568      2.00000
     13       8.2672      2.00000
     14       9.3042      2.00000
     15      10.4923      2.00000
     16      11.5266      0.00166
     17      11.9330      0.00000
     18      15.4493      0.00000
     19      16.6371      0.00000
     20      17.0406      0.00000
     21      17.9113      0.00000
     22      18.3419      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5722      2.00000
      2      -7.5244      2.00000
      3      -6.8827      2.00000
      4      -6.1291      2.00000
      5      -3.0665      2.00000
      6      -1.1669      2.00000
      7       0.5247      2.00000
      8       3.6928      2.00000
      9       4.1072      2.00000
     10       4.2868      2.00000
     11       4.6547      2.00000
     12       5.2643      2.00000
     13       5.3569      2.00000
     14       7.0641      2.00000
     15       7.2673      2.00000
     16      10.4242      2.00000
     17      12.6878      0.00000
     18      14.7858      0.00000
     19      16.4632      0.00000
     20      17.2559      0.00000
     21      17.7202      0.00000
     22      18.8864      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6517      2.00000
      2      -8.1519      2.00000
      3      -7.2381      2.00000
      4      -3.9160      2.00000
      5      -2.3106      2.00000
      6      -0.7847      2.00000
      7       0.0568      2.00000
      8       0.3230      2.00000
      9       1.7496      2.00000
     10       3.1364      2.00000
     11       3.9534      2.00000
     12       7.9729      2.00000
     13       8.1341      2.00000
     14       8.1621      2.00000
     15       9.2465      2.00000
     16      10.8501      2.00000
     17      11.1200      1.99085
     18      15.1199      0.00000
     19      15.2223      0.00000
     20      15.8024      0.00000
     21      17.7578      0.00000
     22      19.0119      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6154      2.00000
      2      -7.9520      2.00000
      3      -5.2340      2.00000
      4      -3.9772      2.00000
      5      -3.4542      2.00000
      6      -3.0758      2.00000
      7      -1.7110      2.00000
      8       0.0291      2.00000
      9       1.8877      2.00000
     10       3.2049      2.00000
     11       3.3925      2.00000
     12       7.7911      2.00000
     13      10.3453      2.00000
     14      10.8559      2.00000
     15      11.2620      1.45027
     16      11.5240      0.00189
     17      12.3567      0.00000
     18      14.7966      0.00000
     19      16.3966      0.00000
     20      16.7077      0.00000
     21      17.9278      0.00000
     22      18.2908      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4152      2.00000
      2      -8.1686      2.00000
      3      -6.4598      2.00000
      4      -6.0573      2.00000
      5      -4.3768      2.00000
      6      -1.4101      2.00000
      7      -0.6469      2.00000
      8       2.2236      2.00000
      9       2.7883      2.00000
     10       3.0732      2.00000
     11       3.8279      2.00000
     12       8.1793      2.00000
     13       8.4774      2.00000
     14       9.3915      2.00000
     15       9.6538      2.00000
     16      10.1297      2.00000
     17      11.7021      0.00000
     18      14.8219      0.00000
     19      16.0699      0.00000
     20      16.2301      0.00000
     21      16.9303      0.00000
     22      19.7723      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4373      2.00000
      2      -8.2006      2.00000
      3      -7.8413      2.00000
      4      -6.3646      2.00000
      5      -3.2596      2.00000
      6       0.1690      2.00000
      7       2.5730      2.00000
      8       2.7630      2.00000
      9       3.2628      2.00000
     10       3.9899      2.00000
     11       4.6224      2.00000
     12       5.1889      2.00000
     13       5.2390      2.00000
     14       6.3748      2.00000
     15       8.8430      2.00000
     16       9.3591      2.00000
     17      13.4567      0.00000
     18      13.9487      0.00000
     19      14.5271      0.00000
     20      15.3711      0.00000
     21      17.3011      0.00000
     22      19.6992      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8442      2.00000
      2      -7.7638      2.00000
      3      -6.5083      2.00000
      4      -3.2539      2.00000
      5      -0.1995      2.00000
      6      -0.0098      2.00000
      7       0.1336      2.00000
      8       0.5698      2.00000
      9       1.1534      2.00000
     10       1.5521      2.00000
     11       2.9512      2.00000
     12       5.2981      2.00000
     13       8.1708      2.00000
     14       9.4892      2.00000
     15       9.9929      2.00000
     16      11.0385      1.99983
     17      11.5411      0.00081
     18      12.0897      0.00000
     19      12.1769      0.00000
     20      16.5330      0.00000
     21      18.4534      0.00000
     22      20.5113      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4626      2.00000
      2      -7.8103      2.00000
      3      -5.3896      2.00000
      4      -4.3500      2.00000
      5      -1.7029      2.00000
      6      -1.2146      2.00000
      7      -0.0564      2.00000
      8       0.1154      2.00000
      9       0.3483      2.00000
     10       2.2389      2.00000
     11       2.8692      2.00000
     12       7.4902      2.00000
     13       8.0387      2.00000
     14      10.9090      2.00000
     15      11.0031      1.99998
     16      11.3012      1.03529
     17      12.1231      0.00000
     18      14.0936      0.00000
     19      14.7452      0.00000
     20      15.6289      0.00000
     21      17.1757      0.00000
     22      19.1955      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8676      2.00000
      2      -8.8399      2.00000
      3      -7.6826      2.00000
      4      -4.3388      2.00000
      5      -1.5201      2.00000
      6      -1.3845      2.00000
      7       0.6380      2.00000
      8       1.5907      2.00000
      9       2.4528      2.00000
     10       2.8481      2.00000
     11       3.9649      2.00000
     12       5.2870      2.00000
     13       7.7502      2.00000
     14       8.9260      2.00000
     15       9.1420      2.00000
     16       9.9351      2.00000
     17      12.5650      0.00000
     18      13.0082      0.00000
     19      15.7619      0.00000
     20      16.1338      0.00000
     21      17.0708      0.00000
     22      19.6828      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.9089      2.00000
      2      -8.9334      2.00000
      3      -6.2268      2.00000
      4      -5.5581      2.00000
      5      -0.7497      2.00000
      6       0.6537      2.00000
      7       1.7249      2.00000
      8       2.0287      2.00000
      9       2.9558      2.00000
     10       3.6935      2.00000
     11       4.2272      2.00000
     12       5.0712      2.00000
     13       5.3346      2.00000
     14       6.4354      2.00000
     15       6.9460      2.00000
     16      10.7175      2.00000
     17      11.3495      0.52291
     18      12.9647      0.00000
     19      13.7744      0.00000
     20      14.0287      0.00000
     21      18.7215      0.00000
     22      21.6671      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
  9.419  12.507   0.000   0.001   0.001  -0.001  -0.007  -0.002
 12.507  16.606   0.000   0.002   0.001  -0.001  -0.010  -0.002
  0.000   0.000  -3.629   0.001  -0.004   7.099  -0.003   0.006
  0.001   0.002   0.001  -3.638   0.002  -0.003   7.112  -0.004
  0.001   0.001  -0.004   0.002  -3.624   0.006  -0.004   7.091
 -0.001  -0.001   7.099  -0.003   0.006 -15.979   0.009  -0.009
 -0.007  -0.010  -0.003   7.112  -0.004   0.009 -15.995   0.009
 -0.002  -0.002   0.006  -0.004   7.091  -0.009   0.009 -15.966
 total augmentation occupancy for first ion, spin component:           1
  8.687  -4.024   0.082   0.700  -0.020   0.006   0.113  -0.006
 -4.024   1.991  -0.038  -0.398   0.009  -0.001  -0.061   0.004
  0.082  -0.038   1.581   0.095   0.148   0.133  -0.008   0.031
  0.700  -0.398   0.095   2.008   0.001  -0.008   0.187  -0.014
 -0.020   0.009   0.148   0.001   1.395   0.031  -0.014   0.095
  0.006  -0.001   0.133  -0.008   0.031   0.014  -0.001   0.004
  0.113  -0.061  -0.008   0.187  -0.014  -0.001   0.021  -0.002
 -0.006   0.004   0.031  -0.014   0.095   0.004  -0.002   0.009


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


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1410: real time    0.1410
    STRESS:  cpu time    0.3396: real time    0.3396
    FORCOR:  cpu time    0.0295: real time    0.0295
    FORHAR:  cpu time    0.0071: real time    0.0071
    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   123.33301   123.33301   123.33301
  Ewald    -727.41886  -445.47320  -211.87459   212.42262    17.58559   -53.47919
  Hartree   -11.81666    52.06816    79.98632    47.28719    11.02230    -7.81487
  E(xc)    -124.82980  -123.81364  -123.42929     0.70489    -0.22997    -0.35160
  Local     230.56614   -83.91955  -303.29083  -236.86829   -25.11133    54.71659
  n-local   -30.25421   -29.20384   -30.68245     1.58264    -7.67351    -4.41413
  augment    -3.09358    -3.24442    -3.61814    -0.10367    -0.00004     0.04705
  Kinetic   572.72146   533.70984   506.42828   -34.39169    55.99349    37.07382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      29.20750    23.45637    36.85232    -9.36631    51.58653    25.77768
  in kB    1097.77700   881.61828  1385.11112  -352.03703  1938.90303   968.86569
  external pressure =     1121.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.404E+01 -.344E+01 0.530E+02   0.334E+01 0.261E+01 -.563E+02   -.130E+00 -.106E+01 0.801E+00   -.996E-04 -.117E-03 0.451E-04
   0.404E+01 0.344E+01 -.530E+02   -.334E+01 -.261E+01 0.563E+02   0.130E+00 0.106E+01 -.801E+00   0.996E-04 0.117E-03 -.451E-04
   -.404E+01 -.344E+01 0.530E+02   0.334E+01 0.261E+01 -.563E+02   -.130E+00 -.106E+01 0.801E+00   -.996E-04 -.117E-03 0.451E-04
   0.404E+01 0.344E+01 -.530E+02   -.334E+01 -.261E+01 0.563E+02   0.130E+00 0.106E+01 -.801E+00   0.996E-04 0.117E-03 -.451E-04
   -.404E+01 -.344E+01 0.530E+02   0.334E+01 0.261E+01 -.563E+02   -.130E+00 -.106E+01 0.801E+00   -.996E-04 -.117E-03 0.451E-04
   0.404E+01 0.344E+01 -.530E+02   -.334E+01 -.261E+01 0.563E+02   0.130E+00 0.106E+01 -.801E+00   0.996E-04 0.117E-03 -.451E-04
   -.404E+01 -.344E+01 0.530E+02   0.334E+01 0.261E+01 -.563E+02   -.130E+00 -.106E+01 0.801E+00   -.996E-04 -.117E-03 0.451E-04
   0.404E+01 0.344E+01 -.530E+02   -.334E+01 -.261E+01 0.563E+02   0.130E+00 0.106E+01 -.801E+00   0.996E-04 0.117E-03 -.451E-04
 -----------------------------------------------------------------------------------------------
   -.708E-12 0.106E-11 -.201E-12   -.577E-14 0.577E-14 0.213E-13   -.278E-16 -.444E-15 -.555E-15   -.706E-14 -.219E-14 -.127E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.39820     -1.05855      1.48144        -0.828752     -1.894607     -2.538169
      2.43751     -0.79492      2.72854         0.828752      1.894607      2.538169
      2.90381     -0.48731     -0.88615        -0.828752     -1.894607     -2.538169
      2.94312     -0.22368      0.36096         0.828752      1.894607      2.538169
      1.64138     -2.61088      0.38280        -0.828752     -1.894607     -2.538169
      1.68069     -2.34725      1.62991         0.828752      1.894607      2.538169
      4.18176     -2.38859      1.08570        -0.828752     -1.894607     -2.538169
      4.22107     -2.12496      2.33281         0.828752      1.894607      2.538169
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.20576115 eV

  energy  without entropy=      -54.19718287  energy(sigma->0) =      -54.20147201
 
 d Force = 0.4321631E+00[ 0.356E+00, 0.508E+00]  d Energy = 0.4275193E+00 0.464E-02
 d Force = 0.3263655E+00[ 0.540E+00, 0.113E+00]  d Ewald  = 0.3383166E+00-0.120E-01


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


    POTLOK:  cpu time    0.0302: real time    0.0302


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




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


    WAVPRE:  cpu time    0.0064: real time    0.0064
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0291: real time    0.0291
     LOOP+:  cpu time    4.8799: real time    4.8890


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0280: real time    0.0280
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.6130: real time    0.6131
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0465: real time    0.0465
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6915: real time    0.6916

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) :-0.2375505E+00  (-0.6861479E+01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8027175 magnetization 

 Broyden mixing:
  rms(total) = 0.21448E+00    rms(broyden)= 0.21440E+00
  rms(prec ) = 0.44092E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.36055468
  -Hartree energ DENC   =      -119.70020500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.12701096
  PAW double counting   =      3675.99960320    -3681.73036415
  entropy T*S    EENTRO =        -0.01160744
  eigenvalues    EBANDS =        41.69749164
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.44331165 eV

  energy without entropy =      -54.43170421  energy(sigma->0) =      -54.43750793


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0228: real time    0.0228
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5418: real time    0.5418
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6095: real time    0.6095

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.2289022E-02  (-0.7974248E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8086562 magnetization 

 Broyden mixing:
  rms(total) = 0.12676E+00    rms(broyden)= 0.12675E+00
  rms(prec ) = 0.26018E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5700
  1.5700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.36055468
  -Hartree energ DENC   =      -120.15893794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.15206484
  PAW double counting   =      3708.89734207    -3714.61159370
  entropy T*S    EENTRO =        -0.01041240
  eigenvalues    EBANDS =        42.11117731
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.44560067 eV

  energy without entropy =      -54.43518827  energy(sigma->0) =      -54.44039447


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4826: real time    0.4826
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0505
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5485: real time    0.5576

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3261574E-01  (-0.7327156E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8065512 magnetization 

 Broyden mixing:
  rms(total) = 0.15502E-01    rms(broyden)= 0.15500E-01
  rms(prec ) = 0.26575E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5661
  1.0391  2.0930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.36055468
  -Hartree energ DENC   =      -121.09923307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.21807414
  PAW double counting   =      3677.40703259    -3683.13976259
  entropy T*S    EENTRO =        -0.00965674
  eigenvalues    EBANDS =        43.03580160
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.41298493 eV

  energy without entropy =      -54.40332819  energy(sigma->0) =      -54.40815656


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0214: real time    0.0214
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5086: real time    0.5086
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5747: real time    0.5747

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.7495900E-03  (-0.8726192E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8066257 magnetization 

 Broyden mixing:
  rms(total) = 0.10198E-01    rms(broyden)= 0.10198E-01
  rms(prec ) = 0.14609E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4160
  2.0670  0.9468  1.2342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.36055468
  -Hartree energ DENC   =      -120.99354191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.21060866
  PAW double counting   =      3670.71658204    -3676.44646517
  entropy T*S    EENTRO =        -0.00969938
  eigenvalues    EBANDS =        42.93402209
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.41373452 eV

  energy without entropy =      -54.40403514  energy(sigma->0) =      -54.40888483


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0307: real time    0.0307
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.6419: real time    0.6419
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7341: real time    0.7342

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) : 0.1266054E-04  (-0.1164829E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8067756 magnetization 

 Broyden mixing:
  rms(total) = 0.45014E-02    rms(broyden)= 0.45014E-02
  rms(prec ) = 0.59476E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6100
  2.4238  1.8892  1.0635  1.0635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.36055468
  -Hartree energ DENC   =      -120.92572827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20583171
  PAW double counting   =      3662.82395185    -3668.55179912
  entropy T*S    EENTRO =        -0.00972722
  eigenvalues    EBANDS =        42.86899005
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.41372186 eV

  energy without entropy =      -54.40399464  energy(sigma->0) =      -54.40885825


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




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7016: real time    0.7016
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7940: real time    0.7941

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.4106373E-05  (-0.1396360E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8068046 magnetization 

 Broyden mixing:
  rms(total) = 0.70359E-03    rms(broyden)= 0.70358E-03
  rms(prec ) = 0.11800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6618
  2.5302  1.9372  1.7739  1.0338  1.0338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.36055468
  -Hartree energ DENC   =      -120.91946637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20542594
  PAW double counting   =      3657.81220365    -3663.53961396
  entropy T*S    EENTRO =        -0.00973129
  eigenvalues    EBANDS =        42.86269692
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.41372597 eV

  energy without entropy =      -54.40399468  energy(sigma->0) =      -54.40886032


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




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5049: real time    0.5049
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5371: real time    0.5371

 eigenvalue-minimisations  :   950
 total energy-change (2. order) : 0.2427314E-06  (-0.9522900E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8068046 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.36055468
  -Hartree energ DENC   =      -120.92391781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20572693
  PAW double counting   =      3657.12187241    -3662.84938104
  entropy T*S    EENTRO =        -0.00972834
  eigenvalues    EBANDS =        42.86694300
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.41372572 eV

  energy without entropy =      -54.40399738  energy(sigma->0) =      -54.40886155


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8158       2 -44.8158       3 -44.8158       4 -44.8158       5 -44.8158
       6 -44.8158       7 -44.8158       8 -44.8158
 
 
 
 E-fermi :  11.0185     XC(G=0): -13.6334     alpha+bet :-18.8091

 Fermi energy:        11.0185365978

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7811      2.00000
      2      -6.1879      2.00000
      3      -3.8845      2.00000
      4      -3.7250      2.00000
      5      -2.7018      2.00000
      6      -1.8877      2.00000
      7      -1.5560      2.00000
      8       0.8833      2.00000
      9       3.3152      2.00000
     10       4.2908      2.00000
     11       4.8729      2.00000
     12       6.2416      2.00000
     13       7.2292      2.00000
     14       8.7087      2.00000
     15       9.6786      2.00000
     16       9.9633      2.00000
     17      11.0704      0.46286
     18      11.1400      0.08578
     19      11.2566      0.00076
     20      13.2625      0.00000
     21      16.4787      0.00000
     22      18.9230      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5770      2.00000
      2      -7.5146      2.00000
      3      -6.6385      2.00000
      4      -3.6814      2.00000
      5      -3.2649      2.00000
      6      -0.1504      2.00000
      7       0.6677      2.00000
      8       1.1486      2.00000
      9       4.0370      2.00000
     10       4.4477      2.00000
     11       5.0866      2.00000
     12       5.1952      2.00000
     13       6.4789      2.00000
     14       7.4520      2.00000
     15       9.1779      2.00000
     16       9.3508      2.00000
     17      11.8346      0.00000
     18      12.2382      0.00000
     19      12.9902      0.00000
     20      15.0337      0.00000
     21      16.0868      0.00000
     22      19.1442      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2286      2.00000
      2      -8.1978      2.00000
      3      -6.5371      2.00000
      4      -4.4402      2.00000
      5      -2.6043      2.00000
      6      -0.6816      2.00000
      7       3.0341      2.00000
      8       3.6325      2.00000
      9       3.7611      2.00000
     10       3.9542      2.00000
     11       4.1260      2.00000
     12       4.6726      2.00000
     13       4.8748      2.00000
     14       5.3245      2.00000
     15       8.6389      2.00000
     16      10.2097      2.00000
     17      10.2130      2.00000
     18      14.9151      0.00000
     19      15.8053      0.00000
     20      15.9077      0.00000
     21      18.0983      0.00000
     22      18.2064      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6719      2.00000
      2      -5.6295      2.00000
      3      -5.3181      2.00000
      4      -5.0557      2.00000
      5      -1.7635      2.00000
      6      -0.8539      2.00000
      7       0.6116      2.00000
      8       0.7177      2.00000
      9       2.9789      2.00000
     10       3.5252      2.00000
     11       4.2237      2.00000
     12       5.1113      2.00000
     13       7.5604      2.00000
     14       8.0623      2.00000
     15       8.4180      2.00000
     16       9.5410      2.00000
     17      11.6917      0.00000
     18      12.6992      0.00000
     19      12.8676      0.00000
     20      14.1245      0.00000
     21      16.2519      0.00000
     22      19.1737      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5843      2.00000
      2      -8.6659      2.00000
      3      -3.7977      2.00000
      4      -2.9853      2.00000
      5      -2.7582      2.00000
      6      -1.9417      2.00000
      7      -1.3216      2.00000
      8       1.0163      2.00000
      9       3.3455      2.00000
     10       3.4928      2.00000
     11       4.3592      2.00000
     12       6.4125      2.00000
     13       7.1490      2.00000
     14       7.5416      2.00000
     15       9.8556      2.00000
     16      10.7299      1.99996
     17      11.7823      0.00000
     18      11.8095      0.00000
     19      14.5168      0.00000
     20      15.4103      0.00000
     21      16.8171      0.00000
     22      17.6873      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2037      2.00000
      2      -8.4616      2.00000
      3      -7.2434      2.00000
      4      -3.9861      2.00000
      5      -3.1765      2.00000
      6      -0.2184      2.00000
      7       1.2470      2.00000
      8       1.3292      2.00000
      9       2.3469      2.00000
     10       2.6002      2.00000
     11       3.7823      2.00000
     12       4.9475      2.00000
     13       7.2156      2.00000
     14       9.4604      2.00000
     15       9.5371      2.00000
     16      11.8363      0.00000
     17      12.2791      0.00000
     18      14.6545      0.00000
     19      15.2553      0.00000
     20      15.7059      0.00000
     21      16.0305      0.00000
     22      17.3286      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6363      2.00000
      2      -7.1943      2.00000
      3      -7.0071      2.00000
      4      -5.9448      2.00000
      5      -3.1980      2.00000
      6       0.5526      2.00000
      7       1.4780      2.00000
      8       1.9442      2.00000
      9       2.9330      2.00000
     10       3.4033      2.00000
     11       3.6456      2.00000
     12       4.8201      2.00000
     13       5.4760      2.00000
     14       6.2433      2.00000
     15      11.1289      0.11842
     16      11.9429      0.00000
     17      12.5960      0.00000
     18      15.8997      0.00000
     19      16.1534      0.00000
     20      16.9878      0.00000
     21      17.4661      0.00000
     22      18.4085      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7602      2.00000
      2      -7.7455      2.00000
      3      -5.1511      2.00000
      4      -4.8642      2.00000
      5      -1.7928      2.00000
      6      -0.0906      2.00000
      7       0.5743      2.00000
      8       0.6770      2.00000
      9       2.5266      2.00000
     10       2.5760      2.00000
     11       4.0438      2.00000
     12       5.1436      2.00000
     13       7.5175      2.00000
     14       7.6362      2.00000
     15       9.0013      2.00000
     16      10.6190      2.00000
     17      12.6875      0.00000
     18      13.7380      0.00000
     19      14.6989      0.00000
     20      16.5094      0.00000
     21      16.9239      0.00000
     22      18.0786      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7688      2.00000
      2      -8.4511      2.00000
      3      -4.0519      2.00000
      4      -2.7507      2.00000
      5      -2.4645      2.00000
      6      -1.5614      2.00000
      7      -0.1026      2.00000
      8       1.0977      2.00000
      9       1.6959      2.00000
     10       2.2168      2.00000
     11       2.4094      2.00000
     12       5.8741      2.00000
     13       8.8023      2.00000
     14       9.8507      2.00000
     15      10.1886      2.00000
     16      10.3359      2.00000
     17      12.1318      0.00000
     18      12.2060      0.00000
     19      13.9975      0.00000
     20      17.0203      0.00000
     21      17.4023      0.00000
     22      17.8691      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1842      2.00000
      2      -7.3279      2.00000
      3      -6.0231      2.00000
      4      -5.3116      2.00000
      5      -1.2516      2.00000
      6      -1.2235      2.00000
      7      -0.2581      2.00000
      8       0.4885      2.00000
      9       2.0415      2.00000
     10       2.7348      2.00000
     11       3.7777      2.00000
     12       4.6702      2.00000
     13       7.6630      2.00000
     14       9.1427      2.00000
     15      10.9008      1.90404
     16      13.3953      0.00000
     17      13.6916      0.00000
     18      13.7052      0.00000
     19      15.2442      0.00000
     20      15.4900      0.00000
     21      18.2278      0.00000
     22      18.5698      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3501      2.00000
      2      -8.1408      2.00000
      3      -7.9932      2.00000
      4      -6.3313      2.00000
      5      -1.2966      2.00000
      6      -0.1009      2.00000
      7       0.7541      2.00000
      8       2.7814      2.00000
      9       3.2096      2.00000
     10       3.3853      2.00000
     11       4.1650      2.00000
     12       4.3860      2.00000
     13       5.5620      2.00000
     14       6.7879      2.00000
     15       9.4783      2.00000
     16      11.2207      0.00425
     17      13.7918      0.00000
     18      14.6475      0.00000
     19      14.9215      0.00000
     20      16.2732      0.00000
     21      16.5493      0.00000
     22      17.8220      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0617      2.00000
      2      -8.7959      2.00000
      3      -5.4855      2.00000
      4      -5.4424      2.00000
      5      -0.4273      2.00000
      6       0.5468      2.00000
      7       0.7726      2.00000
      8       1.3227      2.00000
      9       1.7982      2.00000
     10       3.3131      2.00000
     11       4.7500      2.00000
     12       5.1614      2.00000
     13       6.2092      2.00000
     14       7.0443      2.00000
     15       9.6610      2.00000
     16       9.7261      2.00000
     17      12.2258      0.00000
     18      12.3764      0.00000
     19      12.8367      0.00000
     20      15.2776      0.00000
     21      18.3829      0.00000
     22      19.0655      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8485      2.00000
      2      -6.1728      2.00000
      3      -4.3414      2.00000
      4      -3.0291      2.00000
      5      -1.8791      2.00000
      6      -1.6845      2.00000
      7      -1.1463      2.00000
      8       0.7769      2.00000
      9       1.3194      2.00000
     10       2.4058      2.00000
     11       4.3811      2.00000
     12       6.4077      2.00000
     13       8.9172      2.00000
     14       9.4878      2.00000
     15       9.7779      2.00000
     16       9.8283      2.00000
     17      10.8082      1.99706
     18      10.8536      1.98035
     19      13.3584      0.00000
     20      15.0106      0.00000
     21      15.6245      0.00000
     22      19.8030      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9340      2.00000
      2      -6.7838      2.00000
      3      -6.3121      2.00000
      4      -4.3841      2.00000
      5      -1.3721      2.00000
      6      -0.6584      2.00000
      7      -0.2190      2.00000
      8       1.2622      2.00000
      9       1.6135      2.00000
     10       2.0658      2.00000
     11       5.1074      2.00000
     12       6.6722      2.00000
     13       8.2039      2.00000
     14       8.4525      2.00000
     15       8.5462      2.00000
     16      10.7277      1.99996
     17      11.8830      0.00000
     18      12.6306      0.00000
     19      13.3228      0.00000
     20      16.6636      0.00000
     21      16.9834      0.00000
     22      17.8386      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7015      2.00000
      2      -8.7548      2.00000
      3      -6.4863      2.00000
      4      -5.6680      2.00000
      5      -1.2679      2.00000
      6       0.2192      2.00000
      7       1.6994      2.00000
      8       2.9624      2.00000
      9       3.8841      2.00000
     10       4.5765      2.00000
     11       4.6164      2.00000
     12       4.9254      2.00000
     13       6.0768      2.00000
     14       6.6116      2.00000
     15       7.1334      2.00000
     16       7.6095      2.00000
     17      11.1873      0.01698
     18      13.4696      0.00000
     19      14.8374      0.00000
     20      15.4749      0.00000
     21      17.8155      0.00000
     22      17.9452      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4316      2.00000
      2      -6.1994      2.00000
      3      -5.9105      2.00000
      4      -5.5184      2.00000
      5      -1.1936      2.00000
      6       0.5603      2.00000
      7       0.8640      2.00000
      8       1.5840      2.00000
      9       3.0077      2.00000
     10       3.4263      2.00000
     11       3.7464      2.00000
     12       6.5397      2.00000
     13       7.1727      2.00000
     14       8.4348      2.00000
     15       8.5724      2.00000
     16       8.6069      2.00000
     17       9.5719      2.00000
     18      10.5787      2.00000
     19      11.0897      0.31443
     20      14.5255      0.00000
     21      18.8114      0.00000
     22      20.3325      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9224      2.00000
      2      -7.2091      2.00000
      3      -6.2396      2.00000
      4      -4.1174      2.00000
      5      -2.4067      2.00000
      6      -0.8379      2.00000
      7       0.9437      2.00000
      8       2.6417      2.00000
      9       3.3131      2.00000
     10       3.3781      2.00000
     11       3.5345      2.00000
     12       4.5722      2.00000
     13       6.5061      2.00000
     14       8.2479      2.00000
     15       8.8687      2.00000
     16      10.9518      1.65468
     17      11.3367      0.00001
     18      13.3147      0.00000
     19      13.4488      0.00000
     20      14.4716      0.00000
     21      15.6465      0.00000
     22      20.8109      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2691      2.00000
      2      -7.9399      2.00000
      3      -5.1282      2.00000
      4      -4.5751      2.00000
      5      -3.0383      2.00000
      6      -1.9403      2.00000
      7      -0.4041      2.00000
      8       2.1989      2.00000
      9       2.4874      2.00000
     10       3.3024      2.00000
     11       4.6242      2.00000
     12       4.6610      2.00000
     13       8.9663      2.00000
     14       9.8473      2.00000
     15      10.0291      2.00000
     16      10.9802      1.41190
     17      11.5272      0.00000
     18      13.4534      0.00000
     19      14.6959      0.00000
     20      14.7927      0.00000
     21      15.7626      0.00000
     22      19.7401      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8644      2.00000
      2      -8.4987      2.00000
      3      -8.3234      2.00000
      4      -2.6845      2.00000
      5      -2.4227      2.00000
      6      -0.5860      2.00000
      7       0.8290      2.00000
      8       1.0403      2.00000
      9       1.1277      2.00000
     10       2.5954      2.00000
     11       5.1278      2.00000
     12       6.7099      2.00000
     13       7.4432      2.00000
     14       8.3458      2.00000
     15       8.7201      2.00000
     16      10.1296      2.00000
     17      11.7738      0.00000
     18      15.0618      0.00000
     19      16.5166      0.00000
     20      17.2566      0.00000
     21      17.2984      0.00000
     22      17.4070      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2822      2.00000
      2      -8.6602      2.00000
      3      -6.1711      2.00000
      4      -4.3266      2.00000
      5      -0.9435      2.00000
      6      -0.7353      2.00000
      7       1.0426      2.00000
      8       3.0222      2.00000
      9       3.6347      2.00000
     10       3.6509      2.00000
     11       4.3534      2.00000
     12       4.6784      2.00000
     13       5.1892      2.00000
     14       5.7054      2.00000
     15       9.3828      2.00000
     16      10.0695      2.00000
     17      10.8891      1.93273
     18      13.9192      0.00000
     19      14.1664      0.00000
     20      14.5626      0.00000
     21      18.9419      0.00000
     22      19.6970      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9378      2.00000
      2      -7.6198      2.00000
      3      -5.8132      2.00000
      4      -5.7331      2.00000
      5      -3.4135      2.00000
      6      -0.9046      2.00000
      7      -0.1233      2.00000
      8       2.3013      2.00000
      9       2.7088      2.00000
     10       4.6167      2.00000
     11       5.1997      2.00000
     12       5.7238      2.00000
     13       7.5600      2.00000
     14       8.0981      2.00000
     15       8.7856      2.00000
     16      11.2067      0.00779
     17      11.6092      0.00000
     18      12.8425      0.00000
     19      14.8688      0.00000
     20      15.5650      0.00000
     21      16.6209      0.00000
     22      19.3161      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1690      2.00000
      2      -8.2789      2.00000
      3      -5.0497      2.00000
      4      -4.9066      2.00000
      5      -3.7113      2.00000
      6      -3.1265      2.00000
      7      -0.3911      2.00000
      8      -0.3741      2.00000
      9       2.1507      2.00000
     10       4.7077      2.00000
     11       5.2649      2.00000
     12       7.8160      2.00000
     13       9.3680      2.00000
     14       9.9192      2.00000
     15      10.5846      2.00000
     16      11.0767      0.41114
     17      11.4450      0.00000
     18      14.1354      0.00000
     19      14.7294      0.00000
     20      15.9752      0.00000
     21      16.4136      0.00000
     22      18.6414      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2767      2.00000
      2      -7.9060      2.00000
      3      -7.8273      2.00000
      4      -4.6872      2.00000
      5      -3.7961      2.00000
      6      -1.4370      2.00000
      7      -0.6731      2.00000
      8       0.9507      2.00000
      9       1.7846      2.00000
     10       4.6100      2.00000
     11       5.3857      2.00000
     12       6.7504      2.00000
     13       8.0562      2.00000
     14       8.7252      2.00000
     15      10.7734      1.99947
     16      11.4615      0.00000
     17      11.5779      0.00000
     18      15.6231      0.00000
     19      16.2067      0.00000
     20      17.7009      0.00000
     21      17.7845      0.00000
     22      18.3340      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5619      2.00000
      2      -7.5153      2.00000
      3      -6.8707      2.00000
      4      -6.0858      2.00000
      5      -2.8267      2.00000
      6      -0.9355      2.00000
      7       0.5429      2.00000
      8       3.3365      2.00000
      9       3.9636      2.00000
     10       4.8683      2.00000
     11       5.0839      2.00000
     12       5.1777      2.00000
     13       5.5270      2.00000
     14       7.0304      2.00000
     15       7.3420      2.00000
     16      10.5632      2.00000
     17      12.3163      0.00000
     18      15.4648      0.00000
     19      16.1433      0.00000
     20      16.8365      0.00000
     21      17.6165      0.00000
     22      18.0884      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6229      2.00000
      2      -8.1278      2.00000
      3      -7.2221      2.00000
      4      -3.9175      2.00000
      5      -2.0579      2.00000
      6      -0.5780      2.00000
      7      -0.2356      2.00000
      8       0.3034      2.00000
      9       1.7123      2.00000
     10       3.8478      2.00000
     11       4.7374      2.00000
     12       7.6804      2.00000
     13       8.0442      2.00000
     14       8.8321      2.00000
     15       8.9401      2.00000
     16      10.1955      2.00000
     17      10.6246      2.00000
     18      14.8167      0.00000
     19      15.0751      0.00000
     20      16.5333      0.00000
     21      18.0235      0.00000
     22      18.4201      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6100      2.00000
      2      -7.9189      2.00000
      3      -5.1140      2.00000
      4      -3.7595      2.00000
      5      -3.6969      2.00000
      6      -2.8953      2.00000
      7      -1.7151      2.00000
      8      -0.4352      2.00000
      9       2.3709      2.00000
     10       3.8516      2.00000
     11       4.0954      2.00000
     12       7.9294      2.00000
     13      10.0297      2.00000
     14      10.6800      2.00000
     15      10.8185      1.99533
     16      10.9272      1.80360
     17      12.3868      0.00000
     18      15.0018      0.00000
     19      15.8058      0.00000
     20      16.6415      0.00000
     21      17.6703      0.00000
     22      18.0927      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4487      2.00000
      2      -8.1407      2.00000
      3      -6.4624      2.00000
      4      -5.9965      2.00000
      5      -4.0543      2.00000
      6      -1.5719      2.00000
      7      -0.6349      2.00000
      8       2.0435      2.00000
      9       3.3156      2.00000
     10       3.3558      2.00000
     11       4.4820      2.00000
     12       8.1893      2.00000
     13       8.2039      2.00000
     14       8.9596      2.00000
     15       9.6838      2.00000
     16       9.9997      2.00000
     17      11.9144      0.00000
     18      14.9868      0.00000
     19      15.3700      0.00000
     20      16.2345      0.00000
     21      17.2302      0.00000
     22      19.6268      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3940      2.00000
      2      -8.1812      2.00000
      3      -7.8335      2.00000
      4      -6.4296      2.00000
      5      -2.9043      2.00000
      6       0.3870      2.00000
      7       2.7661      2.00000
      8       2.7977      2.00000
      9       3.2451      2.00000
     10       3.8907      2.00000
     11       4.8068      2.00000
     12       5.0382      2.00000
     13       5.7900      2.00000
     14       6.1345      2.00000
     15       9.0126      2.00000
     16       9.3424      2.00000
     17      13.5965      0.00000
     18      13.7889      0.00000
     19      14.1148      0.00000
     20      15.3249      0.00000
     21      17.3447      0.00000
     22      20.0005      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8189      2.00000
      2      -7.7371      2.00000
      3      -6.4968      2.00000
      4      -3.3040      2.00000
      5      -0.2320      2.00000
      6       0.0307      2.00000
      7       0.4659      2.00000
      8       0.7729      2.00000
      9       1.0350      2.00000
     10       1.9125      2.00000
     11       3.6453      2.00000
     12       5.6467      2.00000
     13       7.8109      2.00000
     14       9.1678      2.00000
     15       9.8932      2.00000
     16      10.8042      1.99757
     17      10.9056      1.88988
     18      12.0211      0.00000
     19      12.2254      0.00000
     20      16.3647      0.00000
     21      18.3794      0.00000
     22      21.0087      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4464      2.00000
      2      -7.7902      2.00000
      3      -5.3186      2.00000
      4      -4.2903      2.00000
      5      -2.0209      2.00000
      6      -0.8596      2.00000
      7      -0.4171      2.00000
      8       0.3244      2.00000
      9       0.5886      2.00000
     10       2.8258      2.00000
     11       3.4907      2.00000
     12       7.4708      2.00000
     13       8.7539      2.00000
     14      10.3604      2.00000
     15      10.4153      2.00000
     16      10.5187      2.00000
     17      12.1064      0.00000
     18      13.9857      0.00000
     19      14.5513      0.00000
     20      15.7855      0.00000
     21      17.1625      0.00000
     22      18.3821      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8443      2.00000
      2      -8.8441      2.00000
      3      -7.6530      2.00000
      4      -4.3099      2.00000
      5      -1.5680      2.00000
      6      -1.1281      2.00000
      7       1.0378      2.00000
      8       2.0510      2.00000
      9       2.0893      2.00000
     10       2.8593      2.00000
     11       4.5689      2.00000
     12       5.3246      2.00000
     13       7.7949      2.00000
     14       8.5516      2.00000
     15       8.7684      2.00000
     16      10.2869      2.00000
     17      12.4967      0.00000
     18      12.7309      0.00000
     19      15.6734      0.00000
     20      15.7867      0.00000
     21      16.7097      0.00000
     22      20.0219      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8808      2.00000
      2      -8.9093      2.00000
      3      -6.2694      2.00000
      4      -5.5624      2.00000
      5      -0.3024      2.00000
      6       1.0963      2.00000
      7       1.9877      2.00000
      8       2.2815      2.00000
      9       2.7615      2.00000
     10       3.7760      2.00000
     11       4.2482      2.00000
     12       4.9685      2.00000
     13       5.3130      2.00000
     14       6.2768      2.00000
     15       6.8980      2.00000
     16      10.7655      1.99965
     17      11.1975      0.01139
     18      12.8887      0.00000
     19      13.2488      0.00000
     20      14.1471      0.00000
     21      18.6072      0.00000
     22      22.0215      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
  9.413  12.499  -0.001   0.000   0.001   0.003  -0.005  -0.004
 12.499  16.596  -0.001   0.001   0.002   0.003  -0.006  -0.005
 -0.001  -0.001  -3.626   0.002  -0.003   7.092  -0.005   0.004
  0.000   0.001   0.002  -3.630   0.002  -0.005   7.098  -0.004
  0.001   0.002  -0.003   0.002  -3.621   0.004  -0.004   7.086
  0.003   0.003   7.092  -0.005   0.004 -15.963   0.013  -0.004
 -0.005  -0.006  -0.005   7.098  -0.004   0.013 -15.970   0.009
 -0.004  -0.005   0.004  -0.004   7.086  -0.004   0.009 -15.955
 total augmentation occupancy for first ion, spin component:           1
  8.641  -4.005  -0.160   0.716   0.032  -0.029   0.117   0.003
 -4.005   1.989   0.105  -0.414  -0.047   0.017  -0.063  -0.001
 -0.160   0.105   1.670   0.128   0.219   0.143  -0.005   0.035
  0.716  -0.414   0.128   1.924   0.062  -0.005   0.175  -0.007
  0.032  -0.047   0.219   0.062   1.382   0.035  -0.007   0.096
 -0.029   0.017   0.143  -0.005   0.035   0.015  -0.001   0.005
  0.117  -0.063  -0.005   0.175  -0.007  -0.001   0.019  -0.001
  0.003  -0.001   0.035  -0.007   0.096   0.005  -0.001   0.009


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


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1189: real time    0.1189
    STRESS:  cpu time    0.2450: real time    0.2450
    FORCOR:  cpu time    0.0218: real time    0.0218
    FORHAR:  cpu time    0.0051: real time    0.0051
    MIXING:  cpu time    0.0007: real time    0.0007
    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   123.33301   123.33301   123.33301
  Ewald    -716.25248  -402.05421  -268.05599   232.19027    30.31528   -23.20469
  Hartree   -10.15855    57.84049    73.23999    50.81565    15.30796    -3.20152
  E(xc)    -124.80496  -123.74853  -123.57563     0.74335    -0.19981    -0.29996
  Local     222.87103  -126.42221  -252.96481  -260.36146   -43.30599    23.76342
  n-local   -28.84277   -29.51092   -31.35219     0.03504    -8.16617    -5.41969
  augment    -3.13693    -3.28986    -3.49147    -0.09653     0.01424     0.01944
  Kinetic   566.75279   531.81821   514.91716   -27.02940    59.04649    37.48694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      29.76114    27.96599    32.05009    -3.70307    53.01199    29.14394
  in kB    1118.58591  1051.11421  1204.61694  -139.18157  1992.47953  1095.38792
  external pressure =     1124.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.119E+00 -.168E+02 0.553E+02   -.119E+01 0.175E+02 -.572E+02   0.200E+01 -.128E+01 0.143E+01   -.869E-04 -.191E-03 0.107E-03
   -.119E+00 0.168E+02 -.553E+02   0.119E+01 -.175E+02 0.572E+02   -.200E+01 0.128E+01 -.143E+01   0.869E-04 0.191E-03 -.107E-03
   0.119E+00 -.168E+02 0.553E+02   -.119E+01 0.175E+02 -.572E+02   0.200E+01 -.128E+01 0.143E+01   -.869E-04 -.191E-03 0.107E-03
   -.119E+00 0.168E+02 -.553E+02   0.119E+01 -.175E+02 0.572E+02   -.200E+01 0.128E+01 -.143E+01   0.869E-04 0.191E-03 -.107E-03
   0.119E+00 -.168E+02 0.553E+02   -.119E+01 0.175E+02 -.572E+02   0.200E+01 -.128E+01 0.143E+01   -.869E-04 -.191E-03 0.107E-03
   -.119E+00 0.168E+02 -.553E+02   0.119E+01 -.175E+02 0.572E+02   -.200E+01 0.128E+01 -.143E+01   0.869E-04 0.191E-03 -.107E-03
   0.119E+00 -.168E+02 0.553E+02   -.119E+01 0.175E+02 -.572E+02   0.200E+01 -.128E+01 0.143E+01   -.869E-04 -.191E-03 0.107E-03
   -.119E+00 0.168E+02 -.553E+02   0.119E+01 -.175E+02 0.572E+02   -.200E+01 0.128E+01 -.143E+01   0.869E-04 0.191E-03 -.107E-03
 -----------------------------------------------------------------------------------------------
   -.136E-11 0.121E-11 -.351E-12   0.355E-14 0.000E+00 0.711E-14   -.222E-14 -.222E-15 0.000E+00   -.268E-13 0.227E-13 -.172E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.33757     -1.07029      1.47490         0.930381     -0.614920     -0.521255
      2.49814     -0.78317      2.73508        -0.930381      0.614920      0.521255
      2.84318     -0.49905     -0.89268         0.930381     -0.614920     -0.521255
      3.00375     -0.21193      0.36749        -0.930381      0.614920      0.521255
      1.58075     -2.62262      0.37627         0.930381     -0.614920     -0.521255
      1.74132     -2.33551      1.63645        -0.930381      0.614920      0.521255
      4.12113     -2.40033      1.07916         0.930381     -0.614920     -0.521255
      4.28169     -2.11321      2.33934        -0.930381      0.614920      0.521255
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.41372572 eV

  energy  without entropy=      -54.40399738  energy(sigma->0) =      -54.40886155
 
 d Force = 0.1732177E+00[-0.366E+00, 0.713E+00]  d Energy = 0.2079646E+00-0.347E-01
 d Force = 0.1502061E+01[ 0.192E+01, 0.108E+01]  d Ewald  = 0.1596068E+01-0.940E-01


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


    POTLOK:  cpu time    0.0220: real time    0.0220


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




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


    WAVPRE:  cpu time    0.0046: real time    0.0046
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0197: real time    0.0197
     LOOP+:  cpu time    4.9936: real time    5.0028


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0204: real time    0.0204
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4298: real time    0.4298
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4950: real time    0.4950

 eigenvalue-minimisations  :  1450
 total energy-change (2. order) :-0.5234735E-01  (-0.8001109E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8064700 magnetization 

 Broyden mixing:
  rms(total) = 0.74331E-01    rms(broyden)= 0.74301E-01
  rms(prec ) = 0.15571E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.73111314
  -Hartree energ DENC   =      -121.06782966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22409256
  PAW double counting   =      3657.09198072    -3662.81947879
  entropy T*S    EENTRO =        -0.01473443
  eigenvalues    EBANDS =        42.31569560
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.46607332 eV

  energy without entropy =      -54.45133889  energy(sigma->0) =      -54.45870610


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0208: real time    0.0208
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5170: real time    0.5170
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5827: real time    0.5827

 eigenvalue-minimisations  :  1834
 total energy-change (2. order) : 0.1011714E-02  (-0.8594150E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8081735 magnetization 

 Broyden mixing:
  rms(total) = 0.43839E-01    rms(broyden)= 0.43837E-01
  rms(prec ) = 0.88958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9161
  1.9161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.73111314
  -Hartree energ DENC   =      -120.75471530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20183571
  PAW double counting   =      3663.20121061    -3668.92448377
  entropy T*S    EENTRO =        -0.01423706
  eigenvalues    EBANDS =        42.02112752
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.46506161 eV

  energy without entropy =      -54.45082455  energy(sigma->0) =      -54.45794308


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4929: real time    0.4929
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0481: real time    0.0481
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.5654: real time    0.5654

 eigenvalue-minimisations  :  1606
 total energy-change (2. order) : 0.3625046E-02  (-0.7891280E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8085183 magnetization 

 Broyden mixing:
  rms(total) = 0.53377E-02    rms(broyden)= 0.53367E-02
  rms(prec ) = 0.10344E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5678
  1.0800  2.0555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.73111314
  -Hartree energ DENC   =      -120.65907167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.19602500
  PAW double counting   =      3663.30397447    -3669.03045541
  entropy T*S    EENTRO =        -0.01368613
  eigenvalues    EBANDS =        41.93757650
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.46143656 eV

  energy without entropy =      -54.44775043  energy(sigma->0) =      -54.45459350


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6414: real time    0.6414
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7315: real time    0.7315

 eigenvalue-minimisations  :  1666
 total energy-change (2. order) :-0.6482097E-04  (-0.9256142E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8084308 magnetization 

 Broyden mixing:
  rms(total) = 0.34575E-02    rms(broyden)= 0.34575E-02
  rms(prec ) = 0.52021E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7493
  1.1195  1.7080  2.4202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.73111314
  -Hartree energ DENC   =      -120.72217947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20053366
  PAW double counting   =      3663.68112204    -3669.40864104
  entropy T*S    EENTRO =        -0.01374380
  eigenvalues    EBANDS =        41.99720654
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.46150138 eV

  energy without entropy =      -54.44775758  energy(sigma->0) =      -54.45462948


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




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0297: real time    0.0297
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.7465: real time    0.7465
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8392: real time    0.8392

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.5829072E-06  (-0.2126934E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8083609 magnetization 

 Broyden mixing:
  rms(total) = 0.60344E-03    rms(broyden)= 0.60343E-03
  rms(prec ) = 0.11283E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6016
  2.4627  1.7732  1.2230  0.9477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.73111314
  -Hartree energ DENC   =      -120.75744235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20308872
  PAW double counting   =      3664.29015421    -3670.01839617
  entropy T*S    EENTRO =        -0.01375728
  eigenvalues    EBANDS =        42.03065023
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.46150196 eV

  energy without entropy =      -54.44774469  energy(sigma->0) =      -54.45462332


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




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5129: real time    0.5129
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5452: real time    0.5452

 eigenvalue-minimisations  :  1106
 total energy-change (2. order) : 0.2716929E-06  (-0.1260957E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8083609 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.73111314
  -Hartree energ DENC   =      -120.75219243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20268884
  PAW double counting   =      3664.48616564    -3670.21419995
  entropy T*S    EENTRO =        -0.01375596
  eigenvalues    EBANDS =        42.02559149
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.46150169 eV

  energy without entropy =      -54.44774573  energy(sigma->0) =      -54.45462371


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8460       2 -44.8460       3 -44.8460       4 -44.8460       5 -44.8460
       6 -44.8460       7 -44.8460       8 -44.8460
 
 
 
 E-fermi :  11.0987     XC(G=0): -13.6308     alpha+bet :-18.8091

 Fermi energy:        11.0987215787

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7902      2.00000
      2      -6.1873      2.00000
      3      -3.9497      2.00000
      4      -3.7210      2.00000
      5      -2.8231      2.00000
      6      -1.8345      2.00000
      7      -1.4217      2.00000
      8       0.7380      2.00000
      9       3.3345      2.00000
     10       4.0673      2.00000
     11       4.6234      2.00000
     12       6.0653      2.00000
     13       7.1955      2.00000
     14       8.6939      2.00000
     15       9.7535      2.00000
     16       9.9629      2.00000
     17      11.1378      0.58083
     18      11.3181      0.00192
     19      11.6151      0.00000
     20      13.4348      0.00000
     21      16.4583      0.00000
     22      18.8577      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5851      2.00000
      2      -7.5119      2.00000
      3      -6.6277      2.00000
      4      -3.7159      2.00000
      5      -3.3887      2.00000
      6      -0.0021      2.00000
      7       0.4640      2.00000
      8       1.2138      2.00000
      9       3.8951      2.00000
     10       4.2134      2.00000
     11       4.9666      2.00000
     12       5.2137      2.00000
     13       6.5073      2.00000
     14       7.5263      2.00000
     15       9.1248      2.00000
     16       9.3711      2.00000
     17      11.8661      0.00000
     18      12.2091      0.00000
     19      13.4032      0.00000
     20      15.1967      0.00000
     21      15.9568      0.00000
     22      19.1061      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2328      2.00000
      2      -8.2016      2.00000
      3      -6.5333      2.00000
      4      -4.4522      2.00000
      5      -2.7098      2.00000
      6      -0.7957      2.00000
      7       3.0004      2.00000
      8       3.6635      2.00000
      9       3.7918      2.00000
     10       3.9535      2.00000
     11       3.9913      2.00000
     12       4.6321      2.00000
     13       4.7229      2.00000
     14       5.4249      2.00000
     15       8.6871      2.00000
     16      10.1304      2.00000
     17      10.1931      2.00000
     18      14.9855      0.00000
     19      16.0220      0.00000
     20      16.1112      0.00000
     21      17.9057      0.00000
     22      18.3647      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6797      2.00000
      2      -5.6437      2.00000
      3      -5.3285      2.00000
      4      -5.0500      2.00000
      5      -1.8710      2.00000
      6      -0.9031      2.00000
      7       0.6075      2.00000
      8       0.7813      2.00000
      9       2.9836      2.00000
     10       3.4467      2.00000
     11       4.0037      2.00000
     12       4.8491      2.00000
     13       7.5603      2.00000
     14       8.1165      2.00000
     15       8.5834      2.00000
     16       9.4995      2.00000
     17      11.7337      0.00000
     18      12.8474      0.00000
     19      12.9693      0.00000
     20      14.2658      0.00000
     21      16.2104      0.00000
     22      19.1209      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5956      2.00000
      2      -8.6764      2.00000
      3      -3.8283      2.00000
      4      -3.0681      2.00000
      5      -2.6706      2.00000
      6      -2.0467      2.00000
      7      -1.1398      2.00000
      8       0.8317      2.00000
      9       3.2505      2.00000
     10       3.2758      2.00000
     11       4.2454      2.00000
     12       6.4457      2.00000
     13       7.0757      2.00000
     14       7.5060      2.00000
     15       9.9513      2.00000
     16      10.9252      1.98588
     17      11.7232      0.00000
     18      11.8679      0.00000
     19      14.7593      0.00000
     20      15.4465      0.00000
     21      16.7945      0.00000
     22      17.9271      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2167      2.00000
      2      -8.4598      2.00000
      3      -7.2362      2.00000
      4      -4.0214      2.00000
      5      -3.2879      2.00000
      6      -0.1848      2.00000
      7       1.3325      2.00000
      8       1.4070      2.00000
      9       2.1758      2.00000
     10       2.3734      2.00000
     11       3.7909      2.00000
     12       4.7202      2.00000
     13       7.2688      2.00000
     14       9.5576      2.00000
     15       9.6563      2.00000
     16      11.6786      0.00000
     17      12.3133      0.00000
     18      14.5496      0.00000
     19      15.5920      0.00000
     20      15.5993      0.00000
     21      16.2129      0.00000
     22      17.5092      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6379      2.00000
      2      -7.1771      2.00000
      3      -7.0193      2.00000
      4      -5.9705      2.00000
      5      -3.3204      2.00000
      6       0.5488      2.00000
      7       1.4145      2.00000
      8       1.7619      2.00000
      9       2.9345      2.00000
     10       3.4901      2.00000
     11       3.6888      2.00000
     12       4.8570      2.00000
     13       5.4804      2.00000
     14       6.0228      2.00000
     15      11.1105      0.86825
     16      11.9236      0.00000
     17      12.7299      0.00000
     18      16.0387      0.00000
     19      16.0777      0.00000
     20      16.9773      0.00000
     21      17.5801      0.00000
     22      18.5457      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7679      2.00000
      2      -7.7645      2.00000
      3      -5.1365      2.00000
      4      -4.8744      2.00000
      5      -1.8966      2.00000
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      8       0.6942      2.00000
      9       2.3499      2.00000
     10       2.5352      2.00000
     11       4.0541      2.00000
     12       4.8648      2.00000
     13       7.5945      2.00000
     14       7.6857      2.00000
     15       9.0552      2.00000
     16      10.5942      2.00000
     17      12.5632      0.00000
     18      13.8960      0.00000
     19      14.8776      0.00000
     20      16.5366      0.00000
     21      16.8200      0.00000
     22      18.1154      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7790      2.00000
      2      -8.4669      2.00000
      3      -4.1196      2.00000
      4      -2.6080      2.00000
      5      -2.5490      2.00000
      6      -1.3974      2.00000
      7      -0.2221      2.00000
      8       1.0818      2.00000
      9       1.5006      2.00000
     10       2.0758      2.00000
     11       2.2079      2.00000
     12       5.7879      2.00000
     13       8.8113      2.00000
     14       9.8179      2.00000
     15      10.3162      2.00000
     16      10.4819      2.00000
     17      12.2344      0.00000
     18      12.3630      0.00000
     19      14.0573      0.00000
     20      16.8815      0.00000
     21      17.3524      0.00000
     22      17.9645      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1881      2.00000
      2      -7.3483      2.00000
      3      -6.0140      2.00000
      4      -5.3297      2.00000
      5      -1.3754      2.00000
      6      -1.2128      2.00000
      7      -0.2377      2.00000
      8       0.3670      2.00000
      9       2.1865      2.00000
     10       2.5627      2.00000
     11       3.6987      2.00000
     12       4.4562      2.00000
     13       7.7596      2.00000
     14       9.2266      2.00000
     15      10.9378      1.97714
     16      13.4126      0.00000
     17      13.7459      0.00000
     18      13.8245      0.00000
     19      15.3135      0.00000
     20      15.4393      0.00000
     21      18.1914      0.00000
     22      18.5518      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3431      2.00000
      2      -8.1567      2.00000
      3      -7.9925      2.00000
      4      -6.3495      2.00000
      5      -1.4326      2.00000
      6      -0.2492      2.00000
      7       0.7598      2.00000
      8       2.8458      2.00000
      9       3.1280      2.00000
     10       3.3141      2.00000
     11       4.2280      2.00000
     12       4.4122      2.00000
     13       5.5275      2.00000
     14       6.7228      2.00000
     15       9.5132      2.00000
     16      11.1711      0.30609
     17      13.8820      0.00000
     18      14.6122      0.00000
     19      14.8884      0.00000
     20      16.4793      0.00000
     21      16.6505      0.00000
     22      17.7550      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0755      2.00000
      2      -8.8048      2.00000
      3      -5.5031      2.00000
      4      -5.4211      2.00000
      5      -0.5469      2.00000
      6       0.4047      2.00000
      7       0.9130      2.00000
      8       1.3285      2.00000
      9       1.6818      2.00000
     10       3.0729      2.00000
     11       4.7095      2.00000
     12       5.1669      2.00000
     13       6.2165      2.00000
     14       7.1396      2.00000
     15       9.4146      2.00000
     16       9.8008      2.00000
     17      12.2942      0.00000
     18      12.7851      0.00000
     19      12.8314      0.00000
     20      15.1899      0.00000
     21      18.7383      0.00000
     22      19.0750      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8574      2.00000
      2      -6.1879      2.00000
      3      -4.3962      2.00000
      4      -3.0423      2.00000
      5      -1.7246      2.00000
      6      -1.6079      2.00000
      7      -1.2404      2.00000
      8       0.5855      2.00000
      9       1.2890      2.00000
     10       2.2386      2.00000
     11       4.1448      2.00000
     12       6.1345      2.00000
     13       8.9405      2.00000
     14       9.4637      2.00000
     15       9.9161      2.00000
     16      10.2305      2.00000
     17      10.8590      1.99930
     18      11.0618      1.39804
     19      13.2432      0.00000
     20      15.1372      0.00000
     21      15.7149      0.00000
     22      19.6335      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9396      2.00000
      2      -6.7886      2.00000
      3      -6.3265      2.00000
      4      -4.3873      2.00000
      5      -1.3519      2.00000
      6      -0.7713      2.00000
      7      -0.3248      2.00000
      8       1.2640      2.00000
      9       1.4456      2.00000
     10       2.1740      2.00000
     11       4.8873      2.00000
     12       6.4929      2.00000
     13       8.2737      2.00000
     14       8.4575      2.00000
     15       8.6698      2.00000
     16      10.7824      1.99999
     17      11.8997      0.00000
     18      12.8915      0.00000
     19      13.3707      0.00000
     20      16.5105      0.00000
     21      17.1282      0.00000
     22      17.9366      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7101      2.00000
      2      -8.7532      2.00000
      3      -6.4998      2.00000
      4      -5.6610      2.00000
      5      -1.4079      2.00000
      6       0.1168      2.00000
      7       1.5188      2.00000
      8       3.0104      2.00000
      9       3.8538      2.00000
     10       4.4930      2.00000
     11       4.6962      2.00000
     12       5.0216      2.00000
     13       6.1235      2.00000
     14       6.6601      2.00000
     15       7.0631      2.00000
     16       7.4532      2.00000
     17      11.1506      0.46279
     18      13.5284      0.00000
     19      14.9823      0.00000
     20      15.7506      0.00000
     21      17.7042      0.00000
     22      18.1405      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4414      2.00000
      2      -6.2057      2.00000
      3      -5.9296      2.00000
      4      -5.5035      2.00000
      5      -1.3205      2.00000
      6       0.7071      2.00000
      7       0.8733      2.00000
      8       1.3668      2.00000
      9       2.8521      2.00000
     10       3.4327      2.00000
     11       3.5748      2.00000
     12       6.3386      2.00000
     13       7.2393      2.00000
     14       8.4290      2.00000
     15       8.5818      2.00000
     16       8.6412      2.00000
     17       9.6186      2.00000
     18      10.6027      2.00000
     19      11.4764      0.00000
     20      14.6973      0.00000
     21      18.7813      0.00000
     22      20.4971      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9318      2.00000
      2      -7.2269      2.00000
      3      -6.2299      2.00000
      4      -4.1182      2.00000
      5      -2.5409      2.00000
      6      -0.7860      2.00000
      7       0.9871      2.00000
      8       2.5387      2.00000
      9       3.2150      2.00000
     10       3.3167      2.00000
     11       3.4079      2.00000
     12       4.4264      2.00000
     13       6.4823      2.00000
     14       8.3191      2.00000
     15       8.9702      2.00000
     16      10.9534      1.96019
     17      11.3573      0.00026
     18      13.4167      0.00000
     19      13.5019      0.00000
     20      14.6725      0.00000
     21      15.6422      0.00000
     22      20.4174      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2781      2.00000
      2      -7.9386      2.00000
      3      -5.1391      2.00000
      4      -4.6130      2.00000
      5      -3.1551      2.00000
      6      -1.8728      2.00000
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      8       1.9853      2.00000
      9       2.3389      2.00000
     10       3.2564      2.00000
     11       4.3814      2.00000
     12       4.6749      2.00000
     13       8.8632      2.00000
     14       9.8760      2.00000
     15      10.1119      2.00000
     16      11.1863      0.21561
     17      11.5585      0.00000
     18      13.6732      0.00000
     19      14.6681      0.00000
     20      14.7123      0.00000
     21      15.9723      0.00000
     22      19.9375      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8713      2.00000
      2      -8.5050      2.00000
      3      -8.3290      2.00000
      4      -2.7300      2.00000
      5      -2.5215      2.00000
      6      -0.4795      2.00000
      7       0.9197      2.00000
      8       0.9642      2.00000
      9       1.0275      2.00000
     10       2.3970      2.00000
     11       4.8524      2.00000
     12       6.7366      2.00000
     13       7.4368      2.00000
     14       8.4401      2.00000
     15       8.8793      2.00000
     16      10.1026      2.00000
     17      11.6840      0.00000
     18      15.2244      0.00000
     19      16.6776      0.00000
     20      17.3981      0.00000
     21      17.4064      0.00000
     22      17.4366      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2902      2.00000
      2      -8.6724      2.00000
      3      -6.1710      2.00000
      4      -4.3180      2.00000
      5      -1.0814      2.00000
      6      -0.8150      2.00000
      7       1.0313      2.00000
      8       2.8064      2.00000
      9       3.6733      2.00000
     10       3.6757      2.00000
     11       4.4254      2.00000
     12       4.6746      2.00000
     13       5.2217      2.00000
     14       5.5282      2.00000
     15       9.4122      2.00000
     16      10.0452      2.00000
     17      10.9220      1.98755
     18      14.0370      0.00000
     19      14.1682      0.00000
     20      14.7250      0.00000
     21      18.8599      0.00000
     22      19.5457      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9478      2.00000
      2      -7.6219      2.00000
      3      -5.8203      2.00000
      4      -5.7536      2.00000
      5      -3.5125      2.00000
      6      -0.8334      2.00000
      7      -0.1616      2.00000
      8       2.2981      2.00000
      9       2.7093      2.00000
     10       4.4632      2.00000
     11       4.9422      2.00000
     12       5.5762      2.00000
     13       7.6050      2.00000
     14       8.2199      2.00000
     15       8.8445      2.00000
     16      11.0820      1.18739
     17      11.7475      0.00000
     18      12.7680      0.00000
     19      15.0608      0.00000
     20      15.4865      0.00000
     21      16.7502      0.00000
     22      19.2759      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1815      2.00000
      2      -8.2665      2.00000
      3      -5.0798      2.00000
      4      -5.0166      2.00000
      5      -3.6324      2.00000
      6      -3.1997      2.00000
      7      -0.3730      2.00000
      8      -0.2441      2.00000
      9       1.9899      2.00000
     10       4.4570      2.00000
     11       4.9766      2.00000
     12       7.8702      2.00000
     13       9.4194      2.00000
     14      10.0188      2.00000
     15      10.5405      2.00000
     16      11.3136      0.00238
     17      11.3965      0.00003
     18      14.0119      0.00000
     19      14.9925      0.00000
     20      15.8311      0.00000
     21      16.5631      0.00000
     22      18.6167      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2670      2.00000
      2      -7.9075      2.00000
      3      -7.8404      2.00000
      4      -4.7912      2.00000
      5      -3.8364      2.00000
      6      -1.4358      2.00000
      7      -0.6109      2.00000
      8       1.0794      2.00000
      9       1.6142      2.00000
     10       4.3597      2.00000
     11       5.0941      2.00000
     12       6.8075      2.00000
     13       8.1035      2.00000
     14       8.8938      2.00000
     15      10.6571      2.00000
     16      11.5571      0.00000
     17      11.6060      0.00000
     18      15.5949      0.00000
     19      16.4938      0.00000
     20      17.4033      0.00000
     21      17.9391      0.00000
     22      18.2887      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5680      2.00000
      2      -7.5201      2.00000
      3      -6.8798      2.00000
      4      -6.1027      2.00000
      5      -2.9120      2.00000
      6      -1.0191      2.00000
      7       0.5468      2.00000
      8       3.4565      2.00000
      9       4.0649      2.00000
     10       4.5976      2.00000
     11       5.1237      2.00000
     12       5.2159      2.00000
     13       5.2205      2.00000
     14       7.0505      2.00000
     15       7.3105      2.00000
     16      10.5057      2.00000
     17      12.4321      0.00000
     18      15.2507      0.00000
     19      16.2625      0.00000
     20      16.9615      0.00000
     21      17.6921      0.00000
     22      18.3788      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6344      2.00000
      2      -8.1399      2.00000
      3      -7.2308      2.00000
      4      -3.9184      2.00000
      5      -2.1459      2.00000
      6      -0.6494      2.00000
      7      -0.1431      2.00000
      8       0.3161      2.00000
      9       1.7023      2.00000
     10       3.6001      2.00000
     11       4.4599      2.00000
     12       7.8178      2.00000
     13       8.0236      2.00000
     14       8.5965      2.00000
     15       9.0127      2.00000
     16      10.5048      2.00000
     17      10.6892      2.00000
     18      14.9311      0.00000
     19      15.1452      0.00000
     20      16.3128      0.00000
     21      17.9632      0.00000
     22      18.6135      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6133      2.00000
      2      -7.9352      2.00000
      3      -5.1581      2.00000
      4      -3.7953      2.00000
      5      -3.6627      2.00000
      6      -2.9665      2.00000
      7      -1.7070      2.00000
      8      -0.2759      2.00000
      9       2.1813      2.00000
     10       3.6227      2.00000
     11       3.8543      2.00000
     12       7.9281      2.00000
     13      10.1046      2.00000
     14      10.6895      2.00000
     15      11.0184      1.74395
     16      11.0302      1.66749
     17      12.3859      0.00000
     18      14.9541      0.00000
     19      16.0392      0.00000
     20      16.7010      0.00000
     21      17.7379      0.00000
     22      18.1815      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4388      2.00000
      2      -8.1547      2.00000
      3      -6.4637      2.00000
      4      -6.0207      2.00000
      5      -4.1679      2.00000
      6      -1.5248      2.00000
      7      -0.6325      2.00000
      8       2.1444      2.00000
      9       3.1548      2.00000
     10       3.1619      2.00000
     11       4.2675      2.00000
     12       8.2067      2.00000
     13       8.2737      2.00000
     14       9.0587      2.00000
     15       9.6803      2.00000
     16      10.0464      2.00000
     17      11.8216      0.00000
     18      14.9561      0.00000
     19      15.6338      0.00000
     20      16.2594      0.00000
     21      17.1663      0.00000
     22      19.6936      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4111      2.00000
      2      -8.1915      2.00000
      3      -7.8393      2.00000
      4      -6.4095      2.00000
      5      -3.0300      2.00000
      6       0.3135      2.00000
      7       2.7853      2.00000
      8       2.7997      2.00000
      9       3.1664      2.00000
     10       3.9451      2.00000
     11       4.7384      2.00000
     12       5.0888      2.00000
     13       5.5218      2.00000
     14       6.1869      2.00000
     15       8.9685      2.00000
     16       9.3467      2.00000
     17      13.6716      0.00000
     18      13.7017      0.00000
     19      14.2732      0.00000
     20      15.3603      0.00000
     21      17.3899      0.00000
     22      19.8912      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8296      2.00000
      2      -7.7494      2.00000
      3      -6.5054      2.00000
      4      -3.2886      2.00000
      5      -0.2281      2.00000
      6       0.0290      2.00000
      7       0.3548      2.00000
      8       0.8662      2.00000
      9       0.8946      2.00000
     10       1.7751      2.00000
     11       3.3925      2.00000
     12       5.5444      2.00000
     13       7.9166      2.00000
     14       9.2553      2.00000
     15       9.8992      2.00000
     16      10.9544      1.95881
     17      11.0298      1.67028
     18      12.0817      0.00000
     19      12.1928      0.00000
     20      16.4676      0.00000
     21      18.4460      0.00000
     22      20.8726      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4538      2.00000
      2      -7.8007      2.00000
      3      -5.3456      2.00000
      4      -4.3135      2.00000
      5      -1.9227      2.00000
      6      -0.9814      2.00000
      7      -0.3085      2.00000
      8       0.3235      2.00000
      9       0.4396      2.00000
     10       2.6146      2.00000
     11       3.2652      2.00000
     12       7.4767      2.00000
     13       8.5115      2.00000
     14      10.5512      2.00000
     15      10.6494      2.00000
     16      10.6817      2.00000
     17      12.1314      0.00000
     18      14.0468      0.00000
     19      14.6327      0.00000
     20      15.7294      0.00000
     21      17.1929      0.00000
     22      18.6726      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8551      2.00000
      2      -8.8448      2.00000
      3      -7.6659      2.00000
      4      -4.3210      2.00000
      5      -1.5168      2.00000
      6      -1.2647      2.00000
      7       0.9038      2.00000
      8       1.8842      2.00000
      9       2.2090      2.00000
     10       2.8590      2.00000
     11       4.3386      2.00000
     12       5.3180      2.00000
     13       7.7948      2.00000
     14       8.6557      2.00000
     15       8.8586      2.00000
     16      10.1684      2.00000
     17      12.5257      0.00000
     18      12.8497      0.00000
     19      15.7105      0.00000
     20      15.9437      0.00000
     21      16.8455      0.00000
     22      19.9340      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8927      2.00000
      2      -8.9204      2.00000
      3      -6.2577      2.00000
      4      -5.5651      2.00000
      5      -0.4608      2.00000
      6       0.9382      2.00000
      7       1.9157      2.00000
      8       2.2074      2.00000
      9       2.8360      2.00000
     10       3.7366      2.00000
     11       4.2604      2.00000
     12       4.9807      2.00000
     13       5.2809      2.00000
     14       6.2906      2.00000
     15       6.9079      2.00000
     16      10.7318      2.00000
     17      11.2563      0.02583
     18      12.9418      0.00000
     19      13.4129      0.00000
     20      14.1330      0.00000
     21      18.7311      0.00000
     22      21.8911      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
  9.415  12.502  -0.000   0.001   0.001   0.001  -0.006  -0.003
 12.502  16.599  -0.000   0.001   0.001   0.002  -0.008  -0.004
 -0.000  -0.000  -3.627   0.002  -0.003   7.094  -0.004   0.005
  0.001   0.001   0.002  -3.633   0.002  -0.004   7.103  -0.004
  0.001   0.001  -0.003   0.002  -3.622   0.005  -0.004   7.087
  0.001   0.002   7.094  -0.004   0.005 -15.968   0.011  -0.006
 -0.006  -0.008  -0.004   7.103  -0.004   0.011 -15.979   0.009
 -0.003  -0.004   0.005  -0.004   7.087  -0.006   0.009 -15.959
 total augmentation occupancy for first ion, spin component:           1
  8.660  -4.014  -0.073   0.714   0.017  -0.017   0.116   0.000
 -4.014   1.990   0.054  -0.411  -0.029   0.011  -0.062   0.000
 -0.073   0.054   1.637   0.118   0.196   0.139  -0.006   0.034
  0.714  -0.411   0.118   1.955   0.042  -0.006   0.179  -0.009
  0.017  -0.029   0.196   0.042   1.388   0.034  -0.009   0.096
 -0.017   0.011   0.139  -0.006   0.034   0.015  -0.001   0.005
  0.116  -0.062  -0.006   0.179  -0.009  -0.001   0.020  -0.001
  0.000   0.000   0.034  -0.009   0.096   0.005  -0.001   0.009


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


    CHARGE:  cpu time    0.0452: real time    0.0452
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.1047: real time    0.1047
    STRESS:  cpu time    0.2430: real time    0.2430
    FORCOR:  cpu time    0.0216: real time    0.0216
    FORHAR:  cpu time    0.0052: real time    0.0052
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   123.33301   123.33301   123.33301
  Ewald    -720.57369  -417.38824  -247.77130   227.14504    26.75495   -33.26835
  Hartree   -10.86408    55.93995    75.67254    49.95702    13.93603    -4.81198
  E(xc)    -124.81935  -123.76998  -123.52876     0.73519    -0.20866    -0.32155
  Local     225.99841  -111.73293  -271.07125  -254.14367   -37.71745    34.37527
  n-local   -29.43424   -29.39323   -31.22035     0.55563    -7.96508    -5.09217
  augment    -3.12340    -3.27445    -3.53894    -0.09972     0.00702     0.02534
  Kinetic   568.99727   531.99544   512.23336   -29.74724    58.01941    37.58950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      29.51394    25.70958    34.10831    -5.59776    52.82622    28.49606
  in kB    1109.29450   966.30604  1281.97604  -210.39420  1985.49720  1071.03703
  external pressure =     1119.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.119E+01 -.121E+02 0.546E+02   0.168E+00 0.122E+02 -.571E+02   0.125E+01 -.123E+01 0.121E+01   0.820E-03 0.687E-03 0.789E-03
   0.119E+01 0.121E+02 -.546E+02   -.168E+00 -.122E+02 0.571E+02   -.125E+01 0.123E+01 -.121E+01   -.820E-03 -.687E-03 -.789E-03
   -.119E+01 -.121E+02 0.546E+02   0.168E+00 0.122E+02 -.571E+02   0.125E+01 -.123E+01 0.121E+01   0.820E-03 0.687E-03 0.789E-03
   0.119E+01 0.121E+02 -.546E+02   -.168E+00 -.122E+02 0.571E+02   -.125E+01 0.123E+01 -.121E+01   -.820E-03 -.687E-03 -.789E-03
   -.119E+01 -.121E+02 0.546E+02   0.168E+00 0.122E+02 -.571E+02   0.125E+01 -.123E+01 0.121E+01   0.820E-03 0.687E-03 0.789E-03
   0.119E+01 0.121E+02 -.546E+02   -.168E+00 -.122E+02 0.571E+02   -.125E+01 0.123E+01 -.121E+01   -.820E-03 -.687E-03 -.789E-03
   -.119E+01 -.121E+02 0.546E+02   0.168E+00 0.122E+02 -.571E+02   0.125E+01 -.123E+01 0.121E+01   0.820E-03 0.687E-03 0.789E-03
   0.119E+01 0.121E+02 -.546E+02   -.168E+00 -.122E+02 0.571E+02   -.125E+01 0.123E+01 -.121E+01   -.820E-03 -.687E-03 -.789E-03
 -----------------------------------------------------------------------------------------------
   -.492E-12 0.838E-12 0.399E-12   0.100E-13 0.888E-14 0.213E-13   0.000E+00 0.222E-15 -.444E-15   0.686E-14 -.203E-14 -.918E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.35815     -1.06630      1.47712         0.231311     -1.165211     -1.286285
      2.47755     -0.78716      2.73286        -0.231311      1.165211      1.286285
      2.86376     -0.49507     -0.89047         0.231311     -1.165211     -1.286285
      2.98317     -0.21592      0.36528        -0.231311      1.165211      1.286285
      1.60134     -2.61864      0.37849         0.231311     -1.165211     -1.286285
      1.72074     -2.33949      1.63423        -0.231311      1.165211      1.286285
      4.14171     -2.39635      1.08138         0.231311     -1.165211     -1.286285
      4.26111     -2.11720      2.33712        -0.231311      1.165211      1.286285
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.46150169 eV

  energy  without entropy=      -54.44774573  energy(sigma->0) =      -54.45462371
 
 d Force = 0.5120746E-01[-0.219E-01, 0.124E+00]  d Energy = 0.4777597E-01 0.343E-02
 d Force =-0.6259536E+00[-0.599E+00,-0.653E+00]  d Ewald  =-0.6294415E+00 0.349E-02


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


    POTLOK:  cpu time    0.0222: real time    0.0222


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




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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0208: real time    0.0208
     LOOP+:  cpu time    4.2330: real time    4.2331


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0204: real time    0.0204
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4454: real time    0.4454
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5103: real time    0.5103

 eigenvalue-minimisations  :  1450
 total energy-change (2. order) :-0.2050206E-02  (-0.1786480E-01)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8084500 magnetization 

 Broyden mixing:
  rms(total) = 0.11848E-01    rms(broyden)= 0.11844E-01
  rms(prec ) = 0.25093E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.82161289
  -Hartree energ DENC   =      -120.72799027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.19967627
  PAW double counting   =      3664.61947362    -3670.34736032
  entropy T*S    EENTRO =        -0.01223435
  eigenvalues    EBANDS =        42.09118195
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.46355217 eV

  energy without entropy =      -54.45131782  energy(sigma->0) =      -54.45743500


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5333: real time    0.5333
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5988: real time    0.5988

 eigenvalue-minimisations  :  1834
 total energy-change (2. order) : 0.6607795E-04  (-0.1849918E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8083479 magnetization 

 Broyden mixing:
  rms(total) = 0.68603E-02    rms(broyden)= 0.68600E-02
  rms(prec ) = 0.14101E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0113
  2.0113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.82161289
  -Hartree energ DENC   =      -120.78109519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20344027
  PAW double counting   =      3664.60359373    -3670.33190309
  entropy T*S    EENTRO =        -0.01235059
  eigenvalues    EBANDS =        42.14112785
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.46348609 eV

  energy without entropy =      -54.45113550  energy(sigma->0) =      -54.45731079


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5869: real time    0.5870
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0554: real time    0.0554
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6670: real time    0.6671

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.9076168E-04  (-0.2179566E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8082520 magnetization 

 Broyden mixing:
  rms(total) = 0.77722E-03    rms(broyden)= 0.77707E-03
  rms(prec ) = 0.17593E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5578
  1.0911  2.0245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.82161289
  -Hartree energ DENC   =      -120.81927861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20614715
  PAW double counting   =      3664.34127682    -3670.06970627
  entropy T*S    EENTRO =        -0.01247025
  eigenvalues    EBANDS =        42.17693491
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.46339533 eV

  energy without entropy =      -54.45092508  energy(sigma->0) =      -54.45716020


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0281: real time    0.0281
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6765: real time    0.6765
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7672: real time    0.7672

 eigenvalue-minimisations  :  1618
 total energy-change (2. order) :-0.1029568E-05  (-0.2505657E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8082694 magnetization 

 Broyden mixing:
  rms(total) = 0.53871E-03    rms(broyden)= 0.53871E-03
  rms(prec ) = 0.81234E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6875
  1.1689  2.3275  1.5662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.82161289
  -Hartree energ DENC   =      -120.80654441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20523557
  PAW double counting   =      3664.25369696    -3669.98188583
  entropy T*S    EENTRO =        -0.01245429
  eigenvalues    EBANDS =        42.16485471
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.46339636 eV

  energy without entropy =      -54.45094207  energy(sigma->0) =      -54.45716921


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




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0291: real time    0.0291
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.4942: real time    0.4942
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5269: real time    0.5269

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.9336418E-08  (-0.4884390E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8082694 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.82161289
  -Hartree energ DENC   =      -120.80235993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20493976
  PAW double counting   =      3664.07522624    -3669.80328556
  entropy T*S    EENTRO =        -0.01245333
  eigenvalues    EBANDS =        42.16083555
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.46339635 eV

  energy without entropy =      -54.45094302  energy(sigma->0) =      -54.45716968


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8402       2 -44.8402       3 -44.8402       4 -44.8402       5 -44.8402
       6 -44.8402       7 -44.8402       8 -44.8402
 
 
 
 E-fermi :  11.0914     XC(G=0): -13.6309     alpha+bet :-18.8091

 Fermi energy:        11.0913617631

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7884      2.00000
      2      -6.1864      2.00000
      3      -3.9399      2.00000
      4      -3.7206      2.00000
      5      -2.8051      2.00000
      6      -1.8425      2.00000
      7      -1.4397      2.00000
      8       0.7578      2.00000
      9       3.3322      2.00000
     10       4.1020      2.00000
     11       4.6609      2.00000
     12       6.0929      2.00000
     13       7.2002      2.00000
     14       8.6967      2.00000
     15       9.7416      2.00000
     16       9.9652      2.00000
     17      11.1391      0.49954
     18      11.2785      0.00813
     19      11.5593      0.00000
     20      13.4098      0.00000
     21      16.4614      0.00000
     22      18.8675      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5834      2.00000
      2      -7.5118      2.00000
      3      -6.6284      2.00000
      4      -3.7101      2.00000
      5      -3.3704      2.00000
      6      -0.0239      2.00000
      7       0.4938      2.00000
      8       1.2045      2.00000
      9       3.9186      2.00000
     10       4.2487      2.00000
     11       4.9835      2.00000
     12       5.2118      2.00000
     13       6.5039      2.00000
     14       7.5145      2.00000
     15       9.1580      2.00000
     16       9.3412      2.00000
     17      11.8636      0.00000
     18      12.2145      0.00000
     19      13.3417      0.00000
     20      15.1727      0.00000
     21      15.9763      0.00000
     22      19.1124      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2317      2.00000
      2      -8.2004      2.00000
      3      -6.5331      2.00000
      4      -4.4495      2.00000
      5      -2.6941      2.00000
      6      -0.7788      2.00000
      7       3.0064      2.00000
      8       3.6611      2.00000
      9       3.7871      2.00000
     10       3.9835      2.00000
     11       3.9838      2.00000
     12       4.6701      2.00000
     13       4.7120      2.00000
     14       5.4084      2.00000
     15       8.6804      2.00000
     16      10.1415      2.00000
     17      10.1968      2.00000
     18      14.9779      0.00000
     19      15.9887      0.00000
     20      16.0829      0.00000
     21      17.9345      0.00000
     22      18.3414      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6781      2.00000
      2      -5.6410      2.00000
      3      -5.3259      2.00000
      4      -5.0502      2.00000
      5      -1.8550      2.00000
      6      -0.8940      2.00000
      7       0.6062      2.00000
      8       0.7720      2.00000
      9       2.9834      2.00000
     10       3.4595      2.00000
     11       4.0379      2.00000
     12       4.8885      2.00000
     13       7.5611      2.00000
     14       8.1076      2.00000
     15       8.5582      2.00000
     16       9.5042      2.00000
     17      11.7293      0.00000
     18      12.8520      0.00000
     19      12.9267      0.00000
     20      14.2453      0.00000
     21      16.2167      0.00000
     22      19.1296      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5934      2.00000
      2      -8.6742      2.00000
      3      -3.8230      2.00000
      4      -3.0559      2.00000
      5      -2.6836      2.00000
      6      -2.0308      2.00000
      7      -1.1655      2.00000
      8       0.8585      2.00000
      9       3.2671      2.00000
     10       3.3084      2.00000
     11       4.2612      2.00000
     12       6.4411      2.00000
     13       7.0879      2.00000
     14       7.5124      2.00000
     15       9.9362      2.00000
     16      10.8944      1.99465
     17      11.7331      0.00000
     18      11.8597      0.00000
     19      14.7206      0.00000
     20      15.4426      0.00000
     21      16.7988      0.00000
     22      17.8916      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2143      2.00000
      2      -8.4594      2.00000
      3      -7.2367      2.00000
      4      -4.0156      2.00000
      5      -3.2712      2.00000
      6      -0.1894      2.00000
      7       1.3324      2.00000
      8       1.3841      2.00000
      9       2.2015      2.00000
     10       2.4059      2.00000
     11       3.7903      2.00000
     12       4.7557      2.00000
     13       7.2609      2.00000
     14       9.5427      2.00000
     15       9.6361      2.00000
     16      11.7022      0.00000
     17      12.3099      0.00000
     18      14.5681      0.00000
     19      15.5489      0.00000
     20      15.6093      0.00000
     21      16.1886      0.00000
     22      17.4804      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6372      2.00000
      2      -7.1789      2.00000
      3      -7.0169      2.00000
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      5      -3.3021      2.00000
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      8       1.7895      2.00000
      9       2.9350      2.00000
     10       3.4775      2.00000
     11       3.6824      2.00000
     12       4.8566      2.00000
     13       5.4783      2.00000
     14       6.0505      2.00000
     15      11.1127      0.76303
     16      11.9269      0.00000
     17      12.7092      0.00000
     18      16.0520      0.00000
     19      16.0623      0.00000
     20      16.9820      0.00000
     21      17.5647      0.00000
     22      18.5494      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7663      2.00000
      2      -7.7610      2.00000
      3      -5.1379      2.00000
      4      -4.8723      2.00000
      5      -1.8808      2.00000
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      8       0.6913      2.00000
      9       2.3771      2.00000
     10       2.5422      2.00000
     11       4.0529      2.00000
     12       4.9063      2.00000
     13       7.5987      2.00000
     14       7.6621      2.00000
     15       9.0467      2.00000
     16      10.5981      2.00000
     17      12.5848      0.00000
     18      13.8702      0.00000
     19      14.8491      0.00000
     20      16.5344      0.00000
     21      16.8373      0.00000
     22      18.1147      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7770      2.00000
      2      -8.4640      2.00000
      3      -4.1095      2.00000
      4      -2.6283      2.00000
      5      -2.5366      2.00000
      6      -1.4208      2.00000
      7      -0.2036      2.00000
      8       1.0855      2.00000
      9       1.5297      2.00000
     10       2.0964      2.00000
     11       2.2379      2.00000
     12       5.8021      2.00000
     13       8.8096      2.00000
     14       9.8242      2.00000
     15      10.2964      2.00000
     16      10.4592      2.00000
     17      12.2309      0.00000
     18      12.3256      0.00000
     19      14.0487      0.00000
     20      16.9063      0.00000
     21      17.3639      0.00000
     22      17.9516      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1870      2.00000
      2      -7.3447      2.00000
      3      -6.0147      2.00000
      4      -5.3264      2.00000
      5      -1.3566      2.00000
      6      -1.2139      2.00000
      7      -0.2404      2.00000
      8       0.3850      2.00000
      9       2.1650      2.00000
     10       2.5892      2.00000
     11       3.7124      2.00000
     12       4.4869      2.00000
     13       7.7452      2.00000
     14       9.2126      2.00000
     15      10.9314      1.97629
     16      13.4111      0.00000
     17      13.7391      0.00000
     18      13.8051      0.00000
     19      15.3062      0.00000
     20      15.4497      0.00000
     21      18.1961      0.00000
     22      18.5713      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3436      2.00000
      2      -8.1538      2.00000
      3      -7.9921      2.00000
      4      -6.3462      2.00000
      5      -1.4121      2.00000
      6      -0.2270      2.00000
      7       0.7596      2.00000
      8       2.8366      2.00000
      9       3.1429      2.00000
     10       3.3262      2.00000
     11       4.2188      2.00000
     12       4.4096      2.00000
     13       5.5293      2.00000
     14       6.7300      2.00000
     15       9.5083      2.00000
     16      11.1789      0.21586
     17      13.8710      0.00000
     18      14.6171      0.00000
     19      14.8961      0.00000
     20      16.4505      0.00000
     21      16.6391      0.00000
     22      17.7656      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0729      2.00000
      2      -8.8029      2.00000
      3      -5.5000      2.00000
      4      -5.4235      2.00000
      5      -0.5286      2.00000
      6       0.4264      2.00000
      7       0.8924      2.00000
      8       1.3275      2.00000
      9       1.7001      2.00000
     10       3.1091      2.00000
     11       4.7154      2.00000
     12       5.1666      2.00000
     13       6.2156      2.00000
     14       7.1250      2.00000
     15       9.4509      2.00000
     16       9.7884      2.00000
     17      12.2855      0.00000
     18      12.7235      0.00000
     19      12.8337      0.00000
     20      15.2028      0.00000
     21      18.6881      0.00000
     22      19.0744      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8556      2.00000
      2      -6.1849      2.00000
      3      -4.3878      2.00000
      4      -3.0392      2.00000
      5      -1.7467      2.00000
      6      -1.6196      2.00000
      7      -1.2259      2.00000
      8       0.6133      2.00000
      9       1.2936      2.00000
     10       2.2645      2.00000
     11       4.1801      2.00000
     12       6.1751      2.00000
     13       8.9379      2.00000
     14       9.4666      2.00000
     15       9.9020      2.00000
     16      10.1621      2.00000
     17      10.8537      1.99922
     18      11.0291      1.62120
     19      13.2611      0.00000
     20      15.1192      0.00000
     21      15.7019      0.00000
     22      19.6595      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9383      2.00000
      2      -6.7874      2.00000
      3      -6.3236      2.00000
      4      -4.3860      2.00000
      5      -1.3537      2.00000
      6      -0.7543      2.00000
      7      -0.3103      2.00000
      8       1.2642      2.00000
      9       1.4713      2.00000
     10       2.1582      2.00000
     11       4.9207      2.00000
     12       6.5202      2.00000
     13       8.2625      2.00000
     14       8.4649      2.00000
     15       8.6426      2.00000
     16      10.7753      1.99999
     17      11.8982      0.00000
     18      12.8510      0.00000
     19      13.3659      0.00000
     20      16.5333      0.00000
     21      17.1086      0.00000
     22      17.9252      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7083      2.00000
      2      -8.7529      2.00000
      3      -6.4971      2.00000
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      5      -1.3872      2.00000
      6       0.1327      2.00000
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     10       4.5093      2.00000
     11       4.6833      2.00000
     12       5.0079      2.00000
     13       6.1137      2.00000
     14       6.6534      2.00000
     15       7.0737      2.00000
     16       7.4759      2.00000
     17      11.1571      0.35265
     18      13.5222      0.00000
     19      14.9622      0.00000
     20      15.7089      0.00000
     21      17.7214      0.00000
     22      18.1118      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4394      2.00000
      2      -6.2040      2.00000
      3      -5.9262      2.00000
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      5      -1.3014      2.00000
      6       0.6862      2.00000
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      9       2.8752      2.00000
     10       3.4323      2.00000
     11       3.6018      2.00000
     12       6.3692      2.00000
     13       7.2294      2.00000
     14       8.4304      2.00000
     15       8.5807      2.00000
     16       8.6368      2.00000
     17       9.6085      2.00000
     18      10.6014      2.00000
     19      11.4170      0.00000
     20      14.6725      0.00000
     21      18.7867      0.00000
     22      20.4960      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9299      2.00000
      2      -7.2237      2.00000
      3      -6.2304      2.00000
      4      -4.1173      2.00000
      5      -2.5209      2.00000
      6      -0.7936      2.00000
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      8       2.5515      2.00000
      9       3.2410      2.00000
     10       3.3167      2.00000
     11       3.4279      2.00000
     12       4.4482      2.00000
     13       6.4857      2.00000
     14       8.3080      2.00000
     15       8.9531      2.00000
     16      10.9547      1.94674
     17      11.3546      0.00020
     18      13.4221      0.00000
     19      13.4727      0.00000
     20      14.6439      0.00000
     21      15.6448      0.00000
     22      20.4773      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2763      2.00000
      2      -7.9381      2.00000
      3      -5.1369      2.00000
      4      -4.6069      2.00000
      5      -3.1375      2.00000
      6      -1.8826      2.00000
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      8       2.0164      2.00000
      9       2.3630      2.00000
     10       3.2626      2.00000
     11       4.4176      2.00000
     12       4.6734      2.00000
     13       8.8802      2.00000
     14       9.8739      2.00000
     15      10.0987      2.00000
     16      11.1540      0.37558
     17      11.5544      0.00000
     18      13.6393      0.00000
     19      14.6871      0.00000
     20      14.7113      0.00000
     21      15.9413      0.00000
     22      19.9103      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8696      2.00000
      2      -8.5035      2.00000
      3      -8.3277      2.00000
      4      -2.7223      2.00000
      5      -2.5065      2.00000
      6      -0.4949      2.00000
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      9       1.0301      2.00000
     10       2.4269      2.00000
     11       4.8935      2.00000
     12       6.7343      2.00000
     13       7.4383      2.00000
     14       8.4249      2.00000
     15       8.8553      2.00000
     16      10.1061      2.00000
     17      11.6972      0.00000
     18      15.2031      0.00000
     19      16.6539      0.00000
     20      17.3781      0.00000
     21      17.4090      0.00000
     22      17.4199      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2886      2.00000
      2      -8.6700      2.00000
      3      -6.1704      2.00000
      4      -4.3183      2.00000
      5      -1.0610      2.00000
      6      -0.8026      2.00000
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      9       3.6679      2.00000
     10       3.6753      2.00000
     11       4.4149      2.00000
     12       4.6757      2.00000
     13       5.2162      2.00000
     14       5.5516      2.00000
     15       9.4076      2.00000
     16      10.0482      2.00000
     17      10.9169      1.98641
     18      14.0213      0.00000
     19      14.1707      0.00000
     20      14.7001      0.00000
     21      18.8750      0.00000
     22      19.5689      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9458      2.00000
      2      -7.6208      2.00000
      3      -5.8187      2.00000
      4      -5.7499      2.00000
      5      -3.4976      2.00000
      6      -0.8436      2.00000
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      8       2.2974      2.00000
      9       2.7098      2.00000
     10       4.4882      2.00000
     11       4.9820      2.00000
     12       5.5971      2.00000
     13       7.5987      2.00000
     14       8.1999      2.00000
     15       8.8351      2.00000
     16      11.1045      0.85242
     17      11.7231      0.00000
     18      12.7800      0.00000
     19      15.0331      0.00000
     20      15.5010      0.00000
     21      16.7298      0.00000
     22      19.2825      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1791      2.00000
      2      -8.2676      2.00000
      3      -5.0748      2.00000
      4      -5.0002      2.00000
      5      -3.6439      2.00000
      6      -3.1885      2.00000
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      8      -0.2644      2.00000
      9       2.0120      2.00000
     10       4.4946      2.00000
     11       5.0206      2.00000
     12       7.8639      2.00000
     13       9.4121      2.00000
     14      10.0027      2.00000
     15      10.5484      2.00000
     16      11.2758      0.00909
     17      11.4030      0.00001
     18      14.0318      0.00000
     19      14.9543      0.00000
     20      15.8556      0.00000
     21      16.5410      0.00000
     22      18.6206      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2677      2.00000
      2      -7.9068      2.00000
      3      -7.8379      2.00000
      4      -4.7757      2.00000
      5      -3.8297      2.00000
      6      -1.4355      2.00000
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      8       1.0618      2.00000
      9       1.6377      2.00000
     10       4.3973      2.00000
     11       5.1386      2.00000
     12       6.8004      2.00000
     13       8.0959      2.00000
     14       8.8675      2.00000
     15      10.6733      2.00000
     16      11.5604      0.00000
     17      11.5836      0.00000
     18      15.6020      0.00000
     19      16.4516      0.00000
     20      17.4541      0.00000
     21      17.9231      0.00000
     22      18.2924      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5667      2.00000
      2      -7.5187      2.00000
      3      -6.8779      2.00000
      4      -6.0994      2.00000
      5      -2.8991      2.00000
      6      -1.0064      2.00000
      7       0.5469      2.00000
      8       3.4392      2.00000
      9       4.0500      2.00000
     10       4.6383      2.00000
     11       5.1174      2.00000
     12       5.2137      2.00000
     13       5.2624      2.00000
     14       7.0486      2.00000
     15       7.3151      2.00000
     16      10.5135      2.00000
     17      12.4145      0.00000
     18      15.2844      0.00000
     19      16.2457      0.00000
     20      16.9419      0.00000
     21      17.6835      0.00000
     22      18.3368      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6322      2.00000
      2      -8.1376      2.00000
      3      -7.2290      2.00000
      4      -3.9173      2.00000
      5      -2.1324      2.00000
      6      -0.6382      2.00000
      7      -0.1564      2.00000
      8       0.3147      2.00000
      9       1.7030      2.00000
     10       3.6376      2.00000
     11       4.5014      2.00000
     12       7.7970      2.00000
     13       8.0272      2.00000
     14       8.6314      2.00000
     15       9.0008      2.00000
     16      10.4582      2.00000
     17      10.6792      2.00000
     18      14.9153      0.00000
     19      15.1362      0.00000
     20      16.3483      0.00000
     21      17.9753      0.00000
     22      18.5842      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6122      2.00000
      2      -7.9322      2.00000
      3      -5.1512      2.00000
      4      -3.7804      2.00000
      5      -3.6766      2.00000
      6      -2.9556      2.00000
      7      -1.7078      2.00000
      8      -0.2986      2.00000
      9       2.2084      2.00000
     10       3.6570      2.00000
     11       3.8911      2.00000
     12       7.9317      2.00000
     13      10.0924      2.00000
     14      10.6846      2.00000
     15      10.9870      1.86018
     16      11.0143      1.72414
     17      12.3872      0.00000
     18      14.9636      0.00000
     19      16.0064      0.00000
     20      16.6946      0.00000
     21      17.7268      0.00000
     22      18.1698      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4396      2.00000
      2      -8.1521      2.00000
      3      -6.4630      2.00000
      4      -6.0165      2.00000
      5      -4.1508      2.00000
      6      -1.5315      2.00000
      7      -0.6324      2.00000
      8       2.1316      2.00000
      9       3.1821      2.00000
     10       3.1850      2.00000
     11       4.3010      2.00000
     12       8.2057      2.00000
     13       8.2629      2.00000
     14       9.0416      2.00000
     15       9.6816      2.00000
     16      10.0397      2.00000
     17      11.8341      0.00000
     18      14.9632      0.00000
     19      15.5963      0.00000
     20      16.2577      0.00000
     21      17.1792      0.00000
     22      19.6840      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4080      2.00000
      2      -8.1894      2.00000
      3      -7.8380      2.00000
      4      -6.4117      2.00000
      5      -3.0112      2.00000
      6       0.3251      2.00000
      7       2.7842      2.00000
      8       2.8068      2.00000
      9       3.1719      2.00000
     10       3.9379      2.00000
     11       4.7485      2.00000
     12       5.0811      2.00000
     13       5.5594      2.00000
     14       6.1782      2.00000
     15       8.9763      2.00000
     16       9.3465      2.00000
     17      13.6851      0.00000
     18      13.6888      0.00000
     19      14.2514      0.00000
     20      15.3563      0.00000
     21      17.3877      0.00000
     22      19.9078      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8275      2.00000
      2      -7.7471      2.00000
      3      -6.5035      2.00000
      4      -3.2899      2.00000
      5      -0.2283      2.00000
      6       0.0300      2.00000
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      8       0.8769      2.00000
      9       0.8914      2.00000
     10       1.7950      2.00000
     11       3.4298      2.00000
     12       5.5612      2.00000
     13       7.9007      2.00000
     14       9.2416      2.00000
     15       9.8972      2.00000
     16      10.9480      1.95736
     17      10.9942      1.83045
     18      12.0731      0.00000
     19      12.1988      0.00000
     20      16.4556      0.00000
     21      18.4390      0.00000
     22      20.8988      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4522      2.00000
      2      -7.7985      2.00000
      3      -5.3411      2.00000
      4      -4.3094      2.00000
      5      -1.9370      2.00000
      6      -0.9627      2.00000
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      8       0.3252      2.00000
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     10       2.6459      2.00000
     11       3.2984      2.00000
     12       7.4760      2.00000
     13       8.5482      2.00000
     14      10.5300      2.00000
     15      10.6288      2.00000
     16      10.6335      2.00000
     17      12.1295      0.00000
     18      14.0394      0.00000
     19      14.6217      0.00000
     20      15.7380      0.00000
     21      17.1911      0.00000
     22      18.6305      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8529      2.00000
      2      -8.8442      2.00000
      3      -7.6635      2.00000
      4      -4.3186      2.00000
      5      -1.5243      2.00000
      6      -1.2439      2.00000
      7       0.9246      2.00000
      8       1.9090      2.00000
      9       2.1918      2.00000
     10       2.8594      2.00000
     11       4.3723      2.00000
     12       5.3195      2.00000
     13       7.7961      2.00000
     14       8.6397      2.00000
     15       8.8439      2.00000
     16      10.1868      2.00000
     17      12.5217      0.00000
     18      12.8334      0.00000
     19      15.7060      0.00000
     20      15.9230      0.00000
     21      16.8262      0.00000
     22      19.9493      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8905      2.00000
      2      -8.9183      2.00000
      3      -6.2588      2.00000
      4      -5.5640      2.00000
      5      -0.4370      2.00000
      6       0.9620      2.00000
      7       1.9284      2.00000
      8       2.2200      2.00000
      9       2.8255      2.00000
     10       3.7427      2.00000
     11       4.2597      2.00000
     12       4.9787      2.00000
     13       5.2840      2.00000
     14       6.2869      2.00000
     15       6.9062      2.00000
     16      10.7362      2.00000
     17      11.2479      0.02684
     18      12.9363      0.00000
     19      13.3874      0.00000
     20      14.1371      0.00000
     21      18.7180      0.00000
     22      21.9108      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
  9.415  12.501  -0.000   0.001   0.001   0.001  -0.006  -0.003
 12.501  16.599  -0.001   0.001   0.002   0.002  -0.007  -0.004
 -0.000  -0.001  -3.627   0.002  -0.003   7.094  -0.004   0.004
  0.001   0.001   0.002  -3.633   0.002  -0.004   7.102  -0.004
  0.001   0.002  -0.003   0.002  -3.622   0.004  -0.004   7.087
  0.001   0.002   7.094  -0.004   0.004 -15.967   0.011  -0.006
 -0.006  -0.007  -0.004   7.102  -0.004   0.011 -15.977   0.009
 -0.003  -0.004   0.004  -0.004   7.087  -0.006   0.009 -15.958
 total augmentation occupancy for first ion, spin component:           1
  8.657  -4.013  -0.086   0.714   0.019  -0.018   0.116   0.000
 -4.013   1.990   0.062  -0.411  -0.032   0.011  -0.063   0.000
 -0.086   0.062   1.642   0.120   0.200   0.140  -0.006   0.034
  0.714  -0.411   0.120   1.951   0.046  -0.006   0.179  -0.009
  0.019  -0.032   0.200   0.046   1.387   0.034  -0.009   0.096
 -0.018   0.011   0.140  -0.006   0.034   0.015  -0.001   0.005
  0.116  -0.063  -0.006   0.179  -0.009  -0.001   0.020  -0.001
  0.000   0.000   0.034  -0.009   0.096   0.005  -0.001   0.009


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


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1625: real time    0.1625
    STRESS:  cpu time    0.2800: real time    0.2800
    FORCOR:  cpu time    0.0225: real time    0.0225
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0007: real time    0.0007
    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   123.33301   123.33301   123.33301
  Ewald    -719.95575  -415.12681  -250.74118   228.01610    27.33978   -31.73982
  Hartree   -10.77850    56.24520    75.33656    50.13029    14.15083    -4.56976
  E(xc)    -124.82004  -123.76884  -123.53807     0.73721    -0.20740    -0.31870
  Local     225.62314  -113.95335  -268.46635  -255.26664   -38.61301    32.75591
  n-local   -29.34649   -29.42496   -31.25937     0.46468    -8.00177    -5.15393
  augment    -3.12641    -3.27709    -3.53250    -0.09893     0.00811     0.02451
  Kinetic   568.66439   531.96207   512.70413   -29.32739    58.20316    37.69336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      29.59336    25.98924    33.83623    -5.34469    52.87971    28.69158
  in kB    1112.27984   976.81712  1271.74983  -200.88269  1987.50776  1078.38586
  external pressure =     1120.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.100E+01 -.128E+02 0.548E+02   -.467E-01 0.129E+02 -.572E+02   0.137E+01 -.125E+01 0.124E+01   -.227E-03 -.172E-03 -.202E-03
   0.100E+01 0.128E+02 -.548E+02   0.467E-01 -.129E+02 0.572E+02   -.137E+01 0.125E+01 -.124E+01   0.227E-03 0.172E-03 0.202E-03
   -.100E+01 -.128E+02 0.548E+02   -.467E-01 0.129E+02 -.572E+02   0.137E+01 -.125E+01 0.124E+01   -.227E-03 -.172E-03 -.202E-03
   0.100E+01 0.128E+02 -.548E+02   0.467E-01 -.129E+02 0.572E+02   -.137E+01 0.125E+01 -.124E+01   0.227E-03 0.172E-03 0.202E-03
   -.100E+01 -.128E+02 0.548E+02   -.467E-01 0.129E+02 -.572E+02   0.137E+01 -.125E+01 0.124E+01   -.227E-03 -.172E-03 -.202E-03
   0.100E+01 0.128E+02 -.548E+02   0.467E-01 -.129E+02 0.572E+02   -.137E+01 0.125E+01 -.124E+01   0.227E-03 0.172E-03 0.202E-03
   -.100E+01 -.128E+02 0.548E+02   -.467E-01 0.129E+02 -.572E+02   0.137E+01 -.125E+01 0.124E+01   -.227E-03 -.172E-03 -.202E-03
   0.100E+01 0.128E+02 -.548E+02   0.467E-01 -.129E+02 0.572E+02   -.137E+01 0.125E+01 -.124E+01   0.227E-03 0.172E-03 0.202E-03
 -----------------------------------------------------------------------------------------------
   0.878E-12 0.684E-12 0.700E-13   -.697E-14 -.355E-14 0.213E-13   -.111E-14 0.000E+00 0.444E-15   -.187E-13 0.452E-14 -.283E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.35507     -1.06690      1.47679         0.320006     -1.100654     -1.170107
      2.48064     -0.78656      2.73319        -0.320006      1.100654      1.170107
      2.86068     -0.49566     -0.89080         0.320006     -1.100654     -1.170107
      2.98625     -0.21532      0.36561        -0.320006      1.100654      1.170107
      1.59825     -2.61923      0.37816         0.320006     -1.100654     -1.170107
      1.72382     -2.33889      1.63456        -0.320006      1.100654      1.170107
      4.13863     -2.39694      1.08105         0.320006     -1.100654     -1.170107
      4.26420     -2.11660      2.33745        -0.320006      1.100654      1.170107
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.46339635 eV

  energy  without entropy=      -54.45094302  energy(sigma->0) =      -54.45716968
 
 d Force = 0.1879030E-02[ 0.477E-03, 0.328E-02]  d Energy = 0.1894658E-02-0.156E-04
 d Force = 0.9048765E-01[ 0.913E-01, 0.897E-01]  d Ewald  = 0.9049975E-01-0.121E-04


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


    POTLOK:  cpu time    0.0231: real time    0.0231


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




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


    WAVPRE:  cpu time    0.0049: real time    0.0049
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0206: real time    0.0206
     LOOP+:  cpu time    3.6584: real time    3.6585


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4357: real time    0.4357
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5019: real time    0.5019

 eigenvalue-minimisations  :  1462
 total energy-change (2. order) :-0.5411098E-01  (-0.7010387E-01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8051827 magnetization 

 Broyden mixing:
  rms(total) = 0.25057E-01    rms(broyden)= 0.25053E-01
  rms(prec ) = 0.55827E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.88495498
  -Hartree energ DENC   =      -120.37948342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.18066541
  PAW double counting   =      3664.02263192    -3669.75070525
  entropy T*S    EENTRO =        -0.01422824
  eigenvalues    EBANDS =        42.77325340
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.51750734 eV

  energy without entropy =      -54.50327910  energy(sigma->0) =      -54.51039322


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5044: real time    0.5044
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5703: real time    0.5703

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) : 0.6346734E-03  (-0.7125582E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8056159 magnetization 

 Broyden mixing:
  rms(total) = 0.13593E-01    rms(broyden)= 0.13593E-01
  rms(prec ) = 0.27387E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7292
  1.7292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.88495498
  -Hartree energ DENC   =      -120.08875224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.15917854
  PAW double counting   =      3657.78307547    -3663.50455604
  entropy T*S    EENTRO =        -0.01412923
  eigenvalues    EBANDS =        42.49795200
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.51687267 eV

  energy without entropy =      -54.50274344  energy(sigma->0) =      -54.50980806


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4580: real time    0.4580
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0448: real time    0.0448
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5270: real time    0.5270

 eigenvalue-minimisations  :  1554
 total energy-change (2. order) : 0.3188324E-03  (-0.8121437E-04)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8060617 magnetization 

 Broyden mixing:
  rms(total) = 0.30708E-02    rms(broyden)= 0.30707E-02
  rms(prec ) = 0.47743E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5475
  1.2709  1.8242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.88495498
  -Hartree energ DENC   =      -119.89493471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.14469214
  PAW double counting   =      3647.42152106    -3653.13844443
  entropy T*S    EENTRO =        -0.01403958
  eigenvalues    EBANDS =        42.31429285
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.51655384 eV

  energy without entropy =      -54.50251426  energy(sigma->0) =      -54.50953405


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0282: real time    0.0282
    SETDIJ:  cpu time    0.0045: real time    0.0045
     EDDAV:  cpu time    0.6383: real time    0.6383
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7304: real time    0.7305

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.3301566E-05  (-0.8906670E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8060459 magnetization 

 Broyden mixing:
  rms(total) = 0.14801E-02    rms(broyden)= 0.14801E-02
  rms(prec ) = 0.19647E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7554
  1.1081  2.5094  1.6486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.88495498
  -Hartree energ DENC   =      -119.92569977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.14681388
  PAW double counting   =      3644.82246709    -3650.53997691
  entropy T*S    EENTRO =        -0.01405359
  eigenvalues    EBANDS =        42.34353332
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.51655714 eV

  energy without entropy =      -54.50250355  energy(sigma->0) =      -54.50953035


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




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0291: real time    0.0291
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.6043: real time    0.6043
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6369: real time    0.6369

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.9834132E-06  (-0.2452053E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.8060459 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.88495498
  -Hartree energ DENC   =      -119.93068125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.14706015
  PAW double counting   =      3642.47315833    -3648.19073122
  entropy T*S    EENTRO =        -0.01405507
  eigenvalues    EBANDS =        42.34833407
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.51655616 eV

  energy without entropy =      -54.50250108  energy(sigma->0) =      -54.50952862


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8511       2 -44.8511       3 -44.8511       4 -44.8511       5 -44.8511
       6 -44.8511       7 -44.8511       8 -44.8511
 
 
 
 E-fermi :  11.1129     XC(G=0): -13.6355     alpha+bet :-18.8091

 Fermi energy:        11.1129278488

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7855      2.00000
      2      -6.1658      2.00000
      3      -3.9055      2.00000
      4      -3.7054      2.00000
      5      -2.8465      2.00000
      6      -1.8260      2.00000
      7      -1.4188      2.00000
      8       0.7114      2.00000
      9       3.3575      2.00000
     10       4.0448      2.00000
     11       4.6459      2.00000
     12       6.0808      2.00000
     13       7.2062      2.00000
     14       8.6763      2.00000
     15       9.7883      2.00000
     16       9.9403      2.00000
     17      11.1202      0.91831
     18      11.3427      0.00116
     19      11.6023      0.00000
     20      13.4819      0.00000
     21      16.5195      0.00000
     22      18.8192      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5798      2.00000
      2      -7.5037      2.00000
      3      -6.6035      2.00000
      4      -3.6759      2.00000
      5      -3.4143      2.00000
      6      -0.0031      2.00000
      7       0.4443      2.00000
      8       1.2265      2.00000
      9       3.8980      2.00000
     10       4.2322      2.00000
     11       4.9572      2.00000
     12       5.2359      2.00000
     13       6.5170      2.00000
     14       7.5554      2.00000
     15       9.1521      2.00000
     16       9.3916      2.00000
     17      11.8465      0.00000
     18      12.1953      0.00000
     19      13.3821      0.00000
     20      15.2498      0.00000
     21      15.9592      0.00000
     22      19.1359      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2269      2.00000
      2      -8.1945      2.00000
      3      -6.5073      2.00000
      4      -4.4226      2.00000
      5      -2.7355      2.00000
      6      -0.8227      2.00000
      7       3.0230      2.00000
      8       3.6740      2.00000
      9       3.8173      2.00000
     10       3.9356      2.00000
     11       4.0151      2.00000
     12       4.6234      2.00000
     13       4.7620      2.00000
     14       5.4360      2.00000
     15       8.7035      2.00000
     16      10.1527      2.00000
     17      10.1889      2.00000
     18      14.9775      0.00000
     19      16.0296      0.00000
     20      16.1449      0.00000
     21      17.8750      0.00000
     22      18.4221      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6749      2.00000
      2      -5.6145      2.00000
      3      -5.3055      2.00000
      4      -5.0395      2.00000
      5      -1.8935      2.00000
      6      -0.9287      2.00000
      7       0.6269      2.00000
      8       0.8026      2.00000
      9       3.0028      2.00000
     10       3.4516      2.00000
     11       3.9844      2.00000
     12       4.8600      2.00000
     13       7.5427      2.00000
     14       8.1509      2.00000
     15       8.6137      2.00000
     16       9.5179      2.00000
     17      11.7132      0.00000
     18      12.8164      0.00000
     19      12.9652      0.00000
     20      14.3021      0.00000
     21      16.2795      0.00000
     22      19.1148      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5904      2.00000
      2      -8.6662      2.00000
      3      -3.8040      2.00000
      4      -3.0157      2.00000
      5      -2.6712      2.00000
      6      -2.0600      2.00000
      7      -1.1438      2.00000
      8       0.8051      2.00000
      9       3.2521      2.00000
     10       3.2899      2.00000
     11       4.2361      2.00000
     12       6.4790      2.00000
     13       7.0904      2.00000
     14       7.5104      2.00000
     15       9.9826      2.00000
     16      10.9516      1.97745
     17      11.6964      0.00000
     18      11.8469      0.00000
     19      14.7518      0.00000
     20      15.4517      0.00000
     21      16.8091      0.00000
     22      17.9774      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2103      2.00000
      2      -8.4476      2.00000
      3      -7.2277      2.00000
      4      -3.9948      2.00000
      5      -3.2988      2.00000
      6      -0.1643      2.00000
      7       1.3474      2.00000
      8       1.4214      2.00000
      9       2.1768      2.00000
     10       2.3538      2.00000
     11       3.7989      2.00000
     12       4.6812      2.00000
     13       7.2950      2.00000
     14       9.5978      2.00000
     15       9.7082      2.00000
     16      11.7302      0.00000
     17      12.2933      0.00000
     18      14.5090      0.00000
     19      15.5549      0.00000
     20      15.5965      0.00000
     21      16.2178      0.00000
     22      17.5374      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6320      2.00000
      2      -7.1581      2.00000
      3      -7.0102      2.00000
      4      -5.9545      2.00000
      5      -3.3336      2.00000
      6       0.5616      2.00000
      7       1.3958      2.00000
      8       1.7782      2.00000
      9       2.9418      2.00000
     10       3.4900      2.00000
     11       3.7066      2.00000
     12       4.8048      2.00000
     13       5.5131      2.00000
     14       6.0906      2.00000
     15      11.1484      0.61554
     16      11.9302      0.00000
     17      12.7873      0.00000
     18      15.9962      0.00000
     19      16.0764      0.00000
     20      16.9393      0.00000
     21      17.5749      0.00000
     22      18.4947      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7629      2.00000
      2      -7.7531      2.00000
      3      -5.1047      2.00000
      4      -4.8602      2.00000
      5      -1.9145      2.00000
      6      -0.2042      2.00000
      7       0.6899      2.00000
      8       0.7030      2.00000
      9       2.3461      2.00000
     10       2.5391      2.00000
     11       4.0740      2.00000
     12       4.8817      2.00000
     13       7.6131      2.00000
     14       7.6993      2.00000
     15       9.0939      2.00000
     16      10.5857      2.00000
     17      12.5706      0.00000
     18      13.8968      0.00000
     19      14.8632      0.00000
     20      16.5248      0.00000
     21      16.8206      0.00000
     22      18.0562      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7727      2.00000
      2      -8.4598      2.00000
      3      -4.0852      2.00000
      4      -2.6139      2.00000
      5      -2.5072      2.00000
      6      -1.4001      2.00000
      7      -0.2335      2.00000
      8       1.0958      2.00000
      9       1.5007      2.00000
     10       2.0595      2.00000
     11       2.1961      2.00000
     12       5.7971      2.00000
     13       8.8418      2.00000
     14       9.8297      2.00000
     15      10.3436      2.00000
     16      10.5104      2.00000
     17      12.2295      0.00000
     18      12.3674      0.00000
     19      14.0315      0.00000
     20      16.8364      0.00000
     21      17.3076      0.00000
     22      17.9581      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1813      2.00000
      2      -7.3388      2.00000
      3      -6.0006      2.00000
      4      -5.3146      2.00000
      5      -1.3798      2.00000
      6      -1.1878      2.00000
      7      -0.2236      2.00000
      8       0.3533      2.00000
      9       2.2007      2.00000
     10       2.5313      2.00000
     11       3.7161      2.00000
     12       4.4469      2.00000
     13       7.7778      2.00000
     14       9.2755      2.00000
     15      10.9769      1.94554
     16      13.4963      0.00000
     17      13.7532      0.00000
     18      13.8335      0.00000
     19      15.2486      0.00000
     20      15.4025      0.00000
     21      18.1571      0.00000
     22      18.4941      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3339      2.00000
      2      -8.1472      2.00000
      3      -7.9844      2.00000
      4      -6.3358      2.00000
      5      -1.4305      2.00000
      6      -0.2396      2.00000
      7       0.7689      2.00000
      8       2.8495      2.00000
      9       3.0897      2.00000
     10       3.2925      2.00000
     11       4.2382      2.00000
     12       4.4228      2.00000
     13       5.5830      2.00000
     14       6.7702      2.00000
     15       9.5504      2.00000
     16      11.2148      0.14966
     17      13.8636      0.00000
     18      14.6056      0.00000
     19      14.8500      0.00000
     20      16.4400      0.00000
     21      16.6374      0.00000
     22      17.7431      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0683      2.00000
      2      -8.7981      2.00000
      3      -5.4852      2.00000
      4      -5.4053      2.00000
      5      -0.5283      2.00000
      6       0.4036      2.00000
      7       0.9168      2.00000
      8       1.3186      2.00000
      9       1.6617      2.00000
     10       3.0824      2.00000
     11       4.7174      2.00000
     12       5.1859      2.00000
     13       6.2370      2.00000
     14       7.1537      2.00000
     15       9.4424      2.00000
     16       9.8504      2.00000
     17      12.2635      0.00000
     18      12.7700      0.00000
     19      12.8099      0.00000
     20      15.1635      0.00000
     21      18.7502      0.00000
     22      19.0716      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8524      2.00000
      2      -6.1740      2.00000
      3      -4.3607      2.00000
      4      -3.0218      2.00000
      5      -1.7183      2.00000
      6      -1.5997      2.00000
      7      -1.2503      2.00000
      8       0.5666      2.00000
      9       1.2954      2.00000
     10       2.2223      2.00000
     11       4.1565      2.00000
     12       6.1479      2.00000
     13       8.9296      2.00000
     14       9.4828      2.00000
     15       9.9531      2.00000
     16      10.2245      2.00000
     17      10.8360      1.99991
     18      11.0937      1.21428
     19      13.1911      0.00000
     20      15.1635      0.00000
     21      15.8098      0.00000
     22      19.5611      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9343      2.00000
      2      -6.7785      2.00000
      3      -6.3096      2.00000
      4      -4.3548      2.00000
      5      -1.3469      2.00000
      6      -0.7928      2.00000
      7      -0.3406      2.00000
      8       1.2734      2.00000
      9       1.4409      2.00000
     10       2.1817      2.00000
     11       4.9222      2.00000
     12       6.4920      2.00000
     13       8.3121      2.00000
     14       8.4718      2.00000
     15       8.6873      2.00000
     16      10.8005      1.99999
     17      11.8993      0.00000
     18      12.8921      0.00000
     19      13.3559      0.00000
     20      16.4968      0.00000
     21      17.1877      0.00000
     22      17.8963      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7031      2.00000
      2      -8.7464      2.00000
      3      -6.4811      2.00000
      4      -5.6434      2.00000
      5      -1.4147      2.00000
      6       0.0904      2.00000
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      8       3.0210      2.00000
      9       3.8638      2.00000
     10       4.4504      2.00000
     11       4.7334      2.00000
     12       5.0229      2.00000
     13       6.2048      2.00000
     14       6.6872      2.00000
     15       7.0827      2.00000
     16       7.4553      2.00000
     17      11.1286      0.82435
     18      13.5088      0.00000
     19      14.9793      0.00000
     20      15.7442      0.00000
     21      17.6904      0.00000
     22      18.1653      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4359      2.00000
      2      -6.1925      2.00000
      3      -5.9076      2.00000
      4      -5.4932      2.00000
      5      -1.3285      2.00000
      6       0.6967      2.00000
      7       0.9093      2.00000
      8       1.3805      2.00000
      9       2.8356      2.00000
     10       3.4522      2.00000
     11       3.5482      2.00000
     12       6.3566      2.00000
     13       7.2537      2.00000
     14       8.4334      2.00000
     15       8.5709      2.00000
     16       8.6689      2.00000
     17       9.6642      2.00000
     18      10.5748      2.00000
     19      11.4665      0.00000
     20      14.6972      0.00000
     21      18.8078      0.00000
     22      20.5342      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9257      2.00000
      2      -7.2099      2.00000
      3      -6.2099      2.00000
      4      -4.1059      2.00000
      5      -2.5617      2.00000
      6      -0.7723      2.00000
      7       0.9605      2.00000
      8       2.5799      2.00000
      9       3.1888      2.00000
     10       3.3382      2.00000
     11       3.4319      2.00000
     12       4.4239      2.00000
     13       6.4927      2.00000
     14       8.3437      2.00000
     15       9.0283      2.00000
     16      10.9379      1.98671
     17      11.3415      0.00123
     18      13.3467      0.00000
     19      13.4826      0.00000
     20      14.6771      0.00000
     21      15.7408      0.00000
     22      20.4336      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2721      2.00000
      2      -7.9233      2.00000
      3      -5.1238      2.00000
      4      -4.5873      2.00000
      5      -3.1740      2.00000
      6      -1.8702      2.00000
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      8       1.9741      2.00000
      9       2.3291      2.00000
     10       3.2587      2.00000
     11       4.4096      2.00000
     12       4.6947      2.00000
     13       8.8916      2.00000
     14       9.8853      2.00000
     15      10.1496      2.00000
     16      11.2147      0.15006
     17      11.5328      0.00000
     18      13.6361      0.00000
     19      14.6811      0.00000
     20      14.6960      0.00000
     21      16.0082      0.00000
     22      19.8933      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8578      2.00000
      2      -8.4982      2.00000
      3      -8.3198      2.00000
      4      -2.6875      2.00000
      5      -2.5405      2.00000
      6      -0.4826      2.00000
      7       0.9200      2.00000
      8       0.9477      2.00000
      9       1.0406      2.00000
     10       2.3879      2.00000
     11       4.8879      2.00000
     12       6.7576      2.00000
     13       7.4596      2.00000
     14       8.4800      2.00000
     15       8.8857      2.00000
     16      10.0893      2.00000
     17      11.7194      0.00000
     18      15.1778      0.00000
     19      16.7094      0.00000
     20      17.3786      0.00000
     21      17.3926      0.00000
     22      17.4282      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2832      2.00000
      2      -8.6583      2.00000
      3      -6.1627      2.00000
      4      -4.2917      2.00000
      5      -1.1017      2.00000
      6      -0.8369      2.00000
      7       1.0475      2.00000
      8       2.8316      2.00000
      9       3.6322      2.00000
     10       3.7120      2.00000
     11       4.4042      2.00000
     12       4.6708      2.00000
     13       5.2658      2.00000
     14       5.6029      2.00000
     15       9.3996      2.00000
     16      10.0636      2.00000
     17      10.9355      1.98789
     18      14.0284      0.00000
     19      14.1312      0.00000
     20      14.7198      0.00000
     21      18.8741      0.00000
     22      19.5209      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9421      2.00000
      2      -7.6025      2.00000
      3      -5.8097      2.00000
      4      -5.7288      2.00000
      5      -3.5351      2.00000
      6      -0.8264      2.00000
      7      -0.1881      2.00000
      8       2.3268      2.00000
      9       2.7245      2.00000
     10       4.4964      2.00000
     11       4.9088      2.00000
     12       5.5819      2.00000
     13       7.6544      2.00000
     14       8.2562      2.00000
     15       8.8698      2.00000
     16      11.0872      1.28426
     17      11.7351      0.00000
     18      12.7310      0.00000
     19      15.0939      0.00000
     20      15.4948      0.00000
     21      16.7254      0.00000
     22      19.2103      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1756      2.00000
      2      -8.2453      2.00000
      3      -5.0611      2.00000
      4      -5.0403      2.00000
      5      -3.6348      2.00000
      6      -3.1610      2.00000
      7      -0.3619      2.00000
      8      -0.2343      2.00000
      9       1.9597      2.00000
     10       4.4879      2.00000
     11       4.9424      2.00000
     12       7.8747      2.00000
     13       9.4724      2.00000
     14      10.0480      2.00000
     15      10.5803      2.00000
     16      11.3335      0.00181
     17      11.4019      0.00004
     18      14.0081      0.00000
     19      15.0601      0.00000
     20      15.7808      0.00000
     21      16.5103      0.00000
     22      18.5831      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2454      2.00000
      2      -7.8994      2.00000
      3      -7.8337      2.00000
      4      -4.8148      2.00000
      5      -3.8065      2.00000
      6      -1.4256      2.00000
      7      -0.6041      2.00000
      8       1.0626      2.00000
      9       1.6228      2.00000
     10       4.3858      2.00000
     11       5.0670      2.00000
     12       6.8166      2.00000
     13       8.1410      2.00000
     14       8.9169      2.00000
     15      10.6688      2.00000
     16      11.6031      0.00000
     17      11.6571      0.00000
     18      15.5643      0.00000
     19      16.5645      0.00000
     20      17.3322      0.00000
     21      17.8632      0.00000
     22      18.3186      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5618      2.00000
      2      -7.4987      2.00000
      3      -6.8717      2.00000
      4      -6.0816      2.00000
      5      -2.9352      2.00000
      6      -1.0447      2.00000
      7       0.5598      2.00000
      8       3.4417      2.00000
      9       4.0642      2.00000
     10       4.6385      2.00000
     11       5.1574      2.00000
     12       5.2296      2.00000
     13       5.2684      2.00000
     14       7.0618      2.00000
     15       7.3242      2.00000
     16      10.4878      2.00000
     17      12.4778      0.00000
     18      15.1914      0.00000
     19      16.2816      0.00000
     20      16.9447      0.00000
     21      17.6901      0.00000
     22      18.4323      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6235      2.00000
      2      -8.1338      2.00000
      3      -7.2197      2.00000
      4      -3.8833      2.00000
      5      -2.1629      2.00000
      6      -0.6716      2.00000
      7      -0.1406      2.00000
      8       0.3313      2.00000
      9       1.7130      2.00000
     10       3.5888      2.00000
     11       4.4894      2.00000
     12       7.8262      2.00000
     13       8.0379      2.00000
     14       8.6232      2.00000
     15       9.0695      2.00000
     16      10.4919      2.00000
     17      10.7169      2.00000
     18      14.8948      0.00000
     19      15.1356      0.00000
     20      16.2600      0.00000
     21      17.9381      0.00000
     22      18.6815      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6018      2.00000
      2      -7.9284      2.00000
      3      -5.1360      2.00000
      4      -3.8096      2.00000
      5      -3.6675      2.00000
      6      -2.9323      2.00000
      7      -1.6964      2.00000
      8      -0.2611      2.00000
      9       2.1525      2.00000
     10       3.6458      2.00000
     11       3.8279      2.00000
     12       7.9334      2.00000
     13      10.1458      2.00000
     14      10.7127      2.00000
     15      11.0405      1.69406
     16      11.0760      1.39875
     17      12.4440      0.00000
     18      14.9229      0.00000
     19      16.0782      0.00000
     20      16.6317      0.00000
     21      17.7519      0.00000
     22      18.1356      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4234      2.00000
      2      -8.1468      2.00000
      3      -6.4545      2.00000
      4      -6.0036      2.00000
      5      -4.1832      2.00000
      6      -1.5140      2.00000
      7      -0.6229      2.00000
      8       2.1181      2.00000
      9       3.1694      2.00000
     10       3.2029      2.00000
     11       4.2312      2.00000
     12       8.2058      2.00000
     13       8.3044      2.00000
     14       9.1121      2.00000
     15       9.7149      2.00000
     16      10.0858      2.00000
     17      11.8331      0.00000
     18      14.9402      0.00000
     19      15.6482      0.00000
     20      16.2093      0.00000
     21      17.1077      0.00000
     22      19.6835      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3985      2.00000
      2      -8.1826      2.00000
      3      -7.8327      2.00000
      4      -6.3856      2.00000
      5      -3.0504      2.00000
      6       0.2898      2.00000
      7       2.7944      2.00000
      8       2.8479      2.00000
      9       3.1496      2.00000
     10       3.9110      2.00000
     11       4.7395      2.00000
     12       5.1131      2.00000
     13       5.5809      2.00000
     14       6.2448      2.00000
     15       9.0008      2.00000
     16       9.3557      2.00000
     17      13.6481      0.00000
     18      13.6673      0.00000
     19      14.2621      0.00000
     20      15.3328      0.00000
     21      17.3844      0.00000
     22      19.8704      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8221      2.00000
      2      -7.7363      2.00000
      3      -6.4961      2.00000
      4      -3.2677      2.00000
      5      -0.2064      2.00000
      6       0.0443      2.00000
      7       0.3359      2.00000
      8       0.8568      2.00000
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     10       1.7594      2.00000
     11       3.4218      2.00000
     12       5.5595      2.00000
     13       7.9262      2.00000
     14       9.3134      2.00000
     15       9.9189      2.00000
     16      10.9618      1.96743
     17      11.0194      1.81413
     18      12.0794      0.00000
     19      12.1571      0.00000
     20      16.4325      0.00000
     21      18.4732      0.00000
     22      20.8826      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4464      2.00000
      2      -7.7912      2.00000
      3      -5.3254      2.00000
      4      -4.2939      2.00000
      5      -1.9212      2.00000
      6      -0.9941      2.00000
      7      -0.3004      2.00000
      8       0.3287      2.00000
      9       0.4290      2.00000
     10       2.6255      2.00000
     11       3.2713      2.00000
     12       7.4967      2.00000
     13       8.5374      2.00000
     14      10.5820      2.00000
     15      10.6641      2.00000
     16      10.6862      2.00000
     17      12.1715      0.00000
     18      13.9857      0.00000
     19      14.6346      0.00000
     20      15.7308      0.00000
     21      17.1556      0.00000
     22      18.6893      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8454      2.00000
      2      -8.8362      2.00000
      3      -7.6541      2.00000
      4      -4.3039      2.00000
      5      -1.5056      2.00000
      6      -1.2722      2.00000
      7       0.8817      2.00000
      8       1.8846      2.00000
      9       2.1954      2.00000
     10       2.8699      2.00000
     11       4.3829      2.00000
     12       5.3371      2.00000
     13       7.8221      2.00000
     14       8.6738      2.00000
     15       8.9099      2.00000
     16      10.1787      2.00000
     17      12.4944      0.00000
     18      12.8186      0.00000
     19      15.7204      0.00000
     20      15.9315      0.00000
     21      16.8341      0.00000
     22      19.9017      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8839      2.00000
      2      -8.9098      2.00000
      3      -6.2455      2.00000
      4      -5.5551      2.00000
      5      -0.4614      2.00000
      6       0.9555      2.00000
      7       1.8860      2.00000
      8       2.1777      2.00000
      9       2.8589      2.00000
     10       3.7220      2.00000
     11       4.2932      2.00000
     12       4.9729      2.00000
     13       5.3364      2.00000
     14       6.3583      2.00000
     15       6.9203      2.00000
     16      10.7450      2.00000
     17      11.2422      0.06745
     18      12.9147      0.00000
     19      13.4003      0.00000
     20      14.0888      0.00000
     21      18.7687      0.00000
     22      21.8941      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
  9.415  12.502  -0.000   0.001   0.001   0.001  -0.005  -0.003
 12.502  16.599  -0.000   0.001   0.001   0.002  -0.007  -0.004
 -0.000  -0.000  -3.628   0.002  -0.003   7.096  -0.004   0.005
  0.001   0.001   0.002  -3.633   0.002  -0.004   7.104  -0.004
  0.001   0.001  -0.003   0.002  -3.623   0.005  -0.004   7.089
  0.001   0.002   7.096  -0.004   0.005 -15.972   0.011  -0.006
 -0.005  -0.007  -0.004   7.104  -0.004   0.011 -15.981   0.009
 -0.003  -0.004   0.005  -0.004   7.089  -0.006   0.009 -15.962
 total augmentation occupancy for first ion, spin component:           1
  8.619  -3.992  -0.073   0.691   0.007  -0.016   0.113  -0.001
 -3.992   1.979   0.052  -0.399  -0.023   0.010  -0.061   0.001
 -0.073   0.052   1.639   0.113   0.198   0.139  -0.007   0.034
  0.691  -0.399   0.113   1.942   0.037  -0.006   0.178  -0.010
  0.007  -0.023   0.198   0.037   1.386   0.034  -0.010   0.096
 -0.016   0.010   0.139  -0.006   0.034   0.015  -0.001   0.005
  0.113  -0.061  -0.007   0.178  -0.010  -0.001   0.019  -0.001
 -0.001   0.001   0.034  -0.010   0.096   0.005  -0.001   0.009


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


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1410: real time    0.1410
    STRESS:  cpu time    0.3369: real time    0.3369
    FORCOR:  cpu time    0.0287: real time    0.0287
    FORHAR:  cpu time    0.0071: real time    0.0071
    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   123.33301   123.33301   123.33301
  Ewald    -719.88897  -415.24495  -251.75315   228.88743    24.13448   -35.89884
  Hartree   -11.16232    55.77860    75.31294    50.14097    13.49354    -5.14964
  E(xc)    -124.74606  -123.69836  -123.46628     0.73703    -0.21377    -0.32576
  Local     225.83786  -113.22979  -267.99778  -255.70042   -35.10120    36.84425
  n-local   -29.34930   -29.33582   -31.10095     0.60058    -7.97974    -5.03771
  augment    -3.11344    -3.26489    -3.51009    -0.10154     0.01117     0.03024
  Kinetic   568.14508   531.57489   512.03046   -30.03315    58.28045    37.78332
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      29.05586    25.91269    32.84816    -5.46911    52.62494    28.24586
  in kB    1092.07753   973.94025  1234.61301  -205.55893  1977.93186  1061.63343
  external pressure =     1100.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.179E+01 -.119E+02 0.535E+02   0.872E+00 0.120E+02 -.557E+02   0.117E+01 -.110E+01 0.135E+01   0.312E-03 -.331E-03 -.228E-03
   0.179E+01 0.119E+02 -.535E+02   -.872E+00 -.120E+02 0.557E+02   -.117E+01 0.110E+01 -.135E+01   -.312E-03 0.331E-03 0.228E-03
   -.179E+01 -.119E+02 0.535E+02   0.872E+00 0.120E+02 -.557E+02   0.117E+01 -.110E+01 0.135E+01   0.312E-03 -.331E-03 -.228E-03
   0.179E+01 0.119E+02 -.535E+02   -.872E+00 -.120E+02 0.557E+02   -.117E+01 0.110E+01 -.135E+01   -.312E-03 0.331E-03 0.228E-03
   -.179E+01 -.119E+02 0.535E+02   0.872E+00 0.120E+02 -.557E+02   0.117E+01 -.110E+01 0.135E+01   0.312E-03 -.331E-03 -.228E-03
   0.179E+01 0.119E+02 -.535E+02   -.872E+00 -.120E+02 0.557E+02   -.117E+01 0.110E+01 -.135E+01   -.312E-03 0.331E-03 0.228E-03
   -.179E+01 -.119E+02 0.535E+02   0.872E+00 0.120E+02 -.557E+02   0.117E+01 -.110E+01 0.135E+01   0.312E-03 -.331E-03 -.228E-03
   0.179E+01 0.119E+02 -.535E+02   -.872E+00 -.120E+02 0.557E+02   -.117E+01 0.110E+01 -.135E+01   -.312E-03 0.331E-03 0.228E-03
 -----------------------------------------------------------------------------------------------
   0.597E-12 0.367E-12 -.216E-12   -.577E-14 0.178E-13 0.284E-13   -.444E-15 -.444E-15 -.222E-15   -.113E-13 0.115E-13 -.117E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.36035     -1.06914      1.47397         0.256092     -0.937032     -0.857411
      2.47535     -0.78432      2.73600        -0.256092      0.937032      0.857411
      2.86597     -0.49790     -0.89361         0.256092     -0.937032     -0.857411
      2.98096     -0.21308      0.36842        -0.256092      0.937032      0.857411
      1.60354     -2.62148      0.37534         0.256092     -0.937032     -0.857411
      1.71854     -2.33665      1.63737        -0.256092      0.937032      0.857411
      4.14391     -2.39918      1.07824         0.256092     -0.937032     -0.857411
      4.25891     -2.11436      2.34027        -0.256092      0.937032      0.857411
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.51655616 eV

  energy  without entropy=      -54.50250108  energy(sigma->0) =      -54.50952862
 
 d Force = 0.5325624E-01[ 0.469E-01, 0.596E-01]  d Energy = 0.5315981E-01 0.964E-04
 d Force = 0.1063249E+01[ 0.107E+01, 0.105E+01]  d Ewald  = 0.1063342E+01-0.928E-04


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


    POTLOK:  cpu time    0.0295: real time    0.0295


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.053160  1 .order   -0.053256   -0.059592   -0.046920
  (g-gl).g =-0.134E+01      g.g   = 0.104E+01  gl.gl    = 0.757E+01
 g(Force)  = 0.104E+01   g(Stress)= 0.000E+00 ortho     = 0.658E-01
 gamma     =  -0.17704
 trial     =   0.05821
 opt step  =   0.23282  (harmonic =   0.27372) maximal distance =0.02115256
 next E    =   -54.603516   (d E  =  -0.14012)


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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0354: real time    0.0354
     LOOP+:  cpu time    3.6183: real time    3.6184


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0365
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.4901: real time    0.4901
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5726: real time    0.5726

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.9412735E-01  (-0.6345762E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7964057 magnetization 

 Broyden mixing:
  rms(total) = 0.73686E-01    rms(broyden)= 0.73676E-01
  rms(prec ) = 0.16587E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1390.19855424
  -Hartree energ DENC   =      -118.56001511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.06771287
  PAW double counting   =      3642.42952328    -3648.14705734
  entropy T*S    EENTRO =        -0.01037996
  eigenvalues    EBANDS =        44.27277219
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.61068449 eV

  energy without entropy =      -54.60030453  energy(sigma->0) =      -54.60549451


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5321: real time    0.5322
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5985: real time    0.5986

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.5428820E-02  (-0.6697155E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7978679 magnetization 

 Broyden mixing:
  rms(total) = 0.40772E-01    rms(broyden)= 0.40771E-01
  rms(prec ) = 0.82860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6807
  1.6807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1390.19855424
  -Hartree energ DENC   =      -117.69926076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.00419943
  PAW double counting   =      3625.26784933    -3630.96500002
  entropy T*S    EENTRO =        -0.01064420
  eigenvalues    EBANDS =        43.46084097
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.60525567 eV

  energy without entropy =      -54.59461147  energy(sigma->0) =      -54.59993357


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4650: real time    0.4650
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5314: real time    0.5314

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) : 0.3008914E-02  (-0.7598245E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7989892 magnetization 

 Broyden mixing:
  rms(total) = 0.91934E-02    rms(broyden)= 0.91930E-02
  rms(prec ) = 0.13690E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5527
  1.2542  1.8512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1390.19855424
  -Hartree energ DENC   =      -117.12649159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.96186719
  PAW double counting   =      3592.67545766    -3598.35985517
  entropy T*S    EENTRO =        -0.01065576
  eigenvalues    EBANDS =        42.92067133
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.60224676 eV

  energy without entropy =      -54.59159100  energy(sigma->0) =      -54.59691888


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5699: real time    0.5699
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0533: real time    0.0533
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6478: real time    0.6478

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.5074086E-04  (-0.8584100E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7989912 magnetization 

 Broyden mixing:
  rms(total) = 0.46036E-02    rms(broyden)= 0.46035E-02
  rms(prec ) = 0.59224E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7980
  1.0860  1.7385  2.5695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1390.19855424
  -Hartree energ DENC   =      -117.20146892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.96706056
  PAW double counting   =      3584.51995439    -3590.20584594
  entropy T*S    EENTRO =        -0.01066170
  eigenvalues    EBANDS =        42.99190453
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.60229750 eV

  energy without entropy =      -54.59163580  energy(sigma->0) =      -54.59696665


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




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0268: real time    0.0268
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.6927: real time    0.6927
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7846: real time    0.7846

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) : 0.2233704E-05  (-0.2049408E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7989508 magnetization 

 Broyden mixing:
  rms(total) = 0.57871E-03    rms(broyden)= 0.57870E-03
  rms(prec ) = 0.99357E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5735
  2.3224  1.0102  1.5852  1.3762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1390.19855424
  -Hartree energ DENC   =      -117.22395889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.96839339
  PAW double counting   =      3576.81346794    -3582.49983499
  entropy T*S    EENTRO =        -0.01066324
  eigenvalues    EBANDS =        43.01354094
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.60229526 eV

  energy without entropy =      -54.59163203  energy(sigma->0) =      -54.59696365


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




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.4990: real time    0.4990
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5312: real time    0.5312

 eigenvalue-minimisations  :   980
 total energy-change (2. order) : 0.2837226E-06  (-0.9519195E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.7989508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1390.19855424
  -Hartree energ DENC   =      -117.21857503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.96794860
  PAW double counting   =      3576.64202797    -3582.32821633
  entropy T*S    EENTRO =        -0.01066248
  eigenvalues    EBANDS =        43.00842269
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.60229498 eV

  energy without entropy =      -54.59163250  energy(sigma->0) =      -54.59696374


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8845       2 -44.8845       3 -44.8845       4 -44.8845       5 -44.8845
       6 -44.8845       7 -44.8845       8 -44.8845
 
 
 
 E-fermi :  11.2009     XC(G=0): -13.6502     alpha+bet :-18.8091

 Fermi energy:        11.2008879415

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7757      2.00000
      2      -6.0993      2.00000
      3      -3.7990      2.00000
      4      -3.6591      2.00000
      5      -2.9680      2.00000
      6      -1.7726      2.00000
      7      -1.3523      2.00000
      8       0.5801      2.00000
      9       3.4315      2.00000
     10       3.8806      2.00000
     11       4.6202      2.00000
     12       6.0400      2.00000
     13       7.2327      2.00000
     14       8.6062      2.00000
     15       9.8612      2.00000
     16       9.9414      2.00000
     17      11.0466      1.97090
     18      11.5485      0.00000
     19      11.7336      0.00000
     20      13.6921      0.00000
     21      16.7251      0.00000
     22      18.6143      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5675      2.00000
      2      -7.4778      2.00000
      3      -6.5238      2.00000
      4      -3.5679      2.00000
      5      -3.5442      2.00000
      6       0.0541      2.00000
      7       0.3117      2.00000
      8       1.2900      2.00000
      9       3.8255      2.00000
     10       4.2048      2.00000
     11       4.8972      2.00000
     12       5.3044      2.00000
     13       6.5487      2.00000
     14       7.6850      2.00000
     15       9.1369      2.00000
     16       9.5608      2.00000
     17      11.7904      0.00000
     18      12.1316      0.00000
     19      13.4923      0.00000
     20      15.4713      0.00000
     21      15.9177      0.00000
     22      19.1511      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2112      2.00000
      2      -8.1749      2.00000
      3      -6.4260      2.00000
      4      -4.3362      2.00000
      5      -2.8571      2.00000
      6      -0.9510      2.00000
      7       3.0639      2.00000
      8       3.6933      2.00000
      9       3.7924      2.00000
     10       3.9136      2.00000
     11       4.1310      2.00000
     12       4.4797      2.00000
     13       4.9283      2.00000
     14       5.5550      2.00000
     15       8.7640      2.00000
     16      10.1589      2.00000
     17      10.1987      2.00000
     18      14.9690      0.00000
     19      16.1386      0.00000
     20      16.3117      0.00000
     21      17.7156      0.00000
     22      18.6581      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6640      2.00000
      2      -5.5319      2.00000
      3      -5.2390      2.00000
      4      -5.0045      2.00000
      5      -2.0065      2.00000
      6      -1.0316      2.00000
      7       0.6975      2.00000
      8       0.8927      2.00000
      9       3.0603      2.00000
     10       3.4275      2.00000
     11       3.8307      2.00000
     12       4.7961      2.00000
     13       7.4823      2.00000
     14       8.2876      2.00000
     15       8.7879      2.00000
     16       9.5764      2.00000
     17      11.6632      0.00000
     18      12.6761      0.00000
     19      13.0805      0.00000
     20      14.4640      0.00000
     21      16.5200      0.00000
     22      18.9720      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5797      2.00000
      2      -8.6400      2.00000
      3      -3.7488      2.00000
      4      -2.8904      2.00000
      5      -2.6282      2.00000
      6      -2.1431      2.00000
      7      -1.0719      2.00000
      8       0.6488      2.00000
      9       3.1947      2.00000
     10       3.2489      2.00000
     11       4.1824      2.00000
     12       6.5948      2.00000
     13       7.0906      2.00000
     14       7.4961      2.00000
     15      10.1314      2.00000
     16      11.1352      1.64687
     17      11.5732      0.00000
     18      11.8072      0.00000
     19      14.8502      0.00000
     20      15.4630      0.00000
     21      16.8486      0.00000
     22      18.2340      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1966      2.00000
      2      -8.4104      2.00000
      3      -7.1993      2.00000
      4      -3.9279      2.00000
      5      -3.3779      2.00000
      6      -0.0881      2.00000
      7       1.3905      2.00000
      8       1.5360      2.00000
      9       2.1160      2.00000
     10       2.2065      2.00000
     11       3.8239      2.00000
     12       4.4707      2.00000
     13       7.4041      2.00000
     14       9.7660      2.00000
     15       9.9385      2.00000
     16      11.8081      0.00000
     17      12.2362      0.00000
     18      14.3127      0.00000
     19      15.5638      0.00000
     20      15.5646      0.00000
     21      16.2857      0.00000
     22      17.7078      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6151      2.00000
      2      -7.0933      2.00000
      3      -6.9870      2.00000
      4      -5.9165      2.00000
      5      -3.4245      2.00000
      6       0.5918      2.00000
      7       1.3084      2.00000
      8       1.7415      2.00000
      9       2.9612      2.00000
     10       3.5433      2.00000
     11       3.7846      2.00000
     12       4.6446      2.00000
     13       5.6325      2.00000
     14       6.2447      2.00000
     15      11.2643      0.37001
     16      11.9323      0.00000
     17      13.0207      0.00000
     18      15.7762      0.00000
     19      16.1294      0.00000
     20      16.8106      0.00000
     21      17.5870      0.00000
     22      18.2789      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7513      2.00000
      2      -7.7267      2.00000
      3      -5.0007      2.00000
      4      -4.8209      2.00000
      5      -2.0144      2.00000
      6      -0.2978      2.00000
      7       0.7453      2.00000
      8       0.7690      2.00000
      9       2.2571      2.00000
     10       2.5277      2.00000
     11       4.1370      2.00000
     12       4.8287      2.00000
     13       7.6614      2.00000
     14       7.8209      2.00000
     15       9.2440      2.00000
     16      10.5429      2.00000
     17      12.4930      0.00000
     18      13.9846      0.00000
     19      14.8995      0.00000
     20      16.5295      0.00000
     21      16.7514      0.00000
     22      17.8590      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7583      2.00000
      2      -8.4450      2.00000
      3      -4.0128      2.00000
      4      -2.5654      2.00000
      5      -2.4172      2.00000
      6      -1.3319      2.00000
      7      -0.3187      2.00000
      8       1.1180      2.00000
      9       1.4237      2.00000
     10       1.9640      2.00000
     11       2.0805      2.00000
     12       5.7774      2.00000
     13       8.9450      2.00000
     14       9.8331      2.00000
     15      10.4943      2.00000
     16      10.6747      2.00000
     17      12.2132      0.00000
     18      12.4965      0.00000
     19      13.9744      0.00000
     20      16.5989      0.00000
     21      17.1278      0.00000
     22      17.9968      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1629      2.00000
      2      -7.3180      2.00000
      3      -5.9571      2.00000
      4      -5.2760      2.00000
      5      -1.4453      2.00000
      6      -1.1040      2.00000
      7      -0.1772      2.00000
      8       0.2645      2.00000
      9       2.2952      2.00000
     10       2.3675      2.00000
     11       3.7461      2.00000
     12       4.3392      2.00000
     13       7.8824      2.00000
     14       9.4748      2.00000
     15      11.1243      1.72147
     16      13.7432      0.00000
     17      13.7841      0.00000
     18      13.9135      0.00000
     19      15.0723      0.00000
     20      15.2567      0.00000
     21      18.0529      0.00000
     22      18.1827      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3036      2.00000
      2      -8.1250      2.00000
      3      -7.9598      2.00000
      4      -6.3016      2.00000
      5      -1.4812      2.00000
      6      -0.2743      2.00000
      7       0.7918      2.00000
      8       2.8964      2.00000
      9       2.9382      2.00000
     10       3.1898      2.00000
     11       4.3025      2.00000
     12       4.4603      2.00000
     13       5.7572      2.00000
     14       6.9175      2.00000
     15       9.6776      2.00000
     16      11.3236      0.08274
     17      13.8288      0.00000
     18      14.5653      0.00000
     19      14.6992      0.00000
     20      16.3811      0.00000
     21      16.6159      0.00000
     22      17.6799      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0527      2.00000
      2      -8.7818      2.00000
      3      -5.4387      2.00000
      4      -5.3493      2.00000
      5      -0.5251      2.00000
      6       0.3394      2.00000
      7       0.9875      2.00000
      8       1.3027      2.00000
      9       1.5518      2.00000
     10       3.0185      2.00000
     11       4.7213      2.00000
     12       5.2452      2.00000
     13       6.3013      2.00000
     14       7.2484      2.00000
     15       9.4084      2.00000
     16      10.0531      2.00000
     17      12.1913      0.00000
     18      12.7250      0.00000
     19      12.9135      0.00000
     20      15.0375      0.00000
     21      18.9109      0.00000
     22      19.0663      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8417      2.00000
      2      -6.1377      2.00000
      3      -4.2780      2.00000
      4      -2.9677      2.00000
      5      -1.6255      2.00000
      6      -1.5372      2.00000
      7      -1.3234      2.00000
      8       0.4316      2.00000
      9       1.3039      2.00000
     10       2.1016      2.00000
     11       4.1025      2.00000
     12       6.0673      2.00000
     13       8.8962      2.00000
     14       9.5438      2.00000
     15      10.1174      2.00000
     16      10.4095      2.00000
     17      10.7783      2.00000
     18      11.2969      0.17451
     19      12.9614      0.00000
     20      15.2904      0.00000
     21      16.1748      0.00000
     22      19.2068      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9209      2.00000
      2      -6.7499      2.00000
      3      -6.2641      2.00000
      4      -4.2583      2.00000
      5      -1.3278      2.00000
      6      -0.9048      2.00000
      7      -0.4199      2.00000
      8       1.2994      2.00000
      9       1.3542      2.00000
     10       2.2444      2.00000
     11       4.9532      2.00000
     12       6.4144      2.00000
     13       8.4689      2.00000
     14       8.4866      2.00000
     15       8.8442      2.00000
     16      10.8547      2.00000
     17      11.8954      0.00000
     18      13.0070      0.00000
     19      13.3294      0.00000
     20      16.4091      0.00000
     21      17.4131      0.00000
     22      17.7478      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.6860      2.00000
      2      -8.7253      2.00000
      3      -6.4304      2.00000
      4      -5.5870      2.00000
      5      -1.4922      2.00000
      6      -0.0304      2.00000
      7       1.4871      2.00000
      8       3.0793      2.00000
      9       3.8772      2.00000
     10       4.2848      2.00000
     11       4.8876      2.00000
     12       5.0770      2.00000
     13       6.4882      2.00000
     14       6.7849      2.00000
     15       7.1153      2.00000
     16       7.4022      2.00000
     17      11.0376      1.97908
     18      13.4600      0.00000
     19      15.0166      0.00000
     20      15.8300      0.00000
     21      17.6050      0.00000
     22      18.2981      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4239      2.00000
      2      -6.1552      2.00000
      3      -5.8496      2.00000
      4      -5.4558      2.00000
      5      -1.4053      2.00000
      6       0.7060      2.00000
      7       1.0246      2.00000
      8       1.3637      2.00000
      9       2.7280      2.00000
     10       3.3951      2.00000
     11       3.5113      2.00000
     12       6.3183      2.00000
     13       7.3310      2.00000
     14       8.4331      2.00000
     15       8.5366      2.00000
     16       8.7553      2.00000
     17       9.8639      2.00000
     18      10.4918      2.00000
     19      11.6114      0.00000
     20      14.7645      0.00000
     21      18.8887      0.00000
     22      20.5221      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9117      2.00000
      2      -7.1664      2.00000
      3      -6.1444      2.00000
      4      -4.0697      2.00000
      5      -2.6800      2.00000
      6      -0.7053      2.00000
      7       0.8924      2.00000
      8       2.6799      2.00000
      9       3.0400      2.00000
     10       3.3982      2.00000
     11       3.4495      2.00000
     12       4.3571      2.00000
     13       6.5164      2.00000
     14       8.4590      2.00000
     15       9.2630      2.00000
     16      10.8830      1.99999
     17      11.2984      0.16786
     18      13.1316      0.00000
     19      13.5100      0.00000
     20      14.7717      0.00000
     21      16.0221      0.00000
     22      20.2979      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2582      2.00000
      2      -7.8767      2.00000
      3      -5.0834      2.00000
      4      -4.5266      2.00000
      5      -3.2792      2.00000
      6      -1.8300      2.00000
      7      -0.1451      2.00000
      8       1.8571      2.00000
      9       2.2263      2.00000
     10       3.2551      2.00000
     11       4.4025      2.00000
     12       4.7553      2.00000
     13       8.9201      2.00000
     14       9.9051      2.00000
     15      10.3113      2.00000
     16      11.4068      0.00360
     17      11.4680      0.00016
     18      13.6278      0.00000
     19      14.6415      0.00000
     20      14.6717      0.00000
     21      16.2062      0.00000
     22      19.5662      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8205      2.00000
      2      -8.4804      2.00000
      3      -8.2947      2.00000
      4      -2.6383      2.00000
      5      -2.5778      2.00000
      6      -0.4408      2.00000
      7       0.8337      2.00000
      8       0.9587      2.00000
      9       1.0695      2.00000
     10       2.2778      2.00000
     11       4.8917      2.00000
     12       6.8231      2.00000
     13       7.5213      2.00000
     14       8.6512      2.00000
     15       8.9903      2.00000
     16      10.0351      2.00000
     17      11.7919      0.00000
     18      15.0828      0.00000
     19      16.8523      0.00000
     20      17.2864      0.00000
     21      17.4125      0.00000
     22      17.4359      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2657      2.00000
      2      -8.6215      2.00000
      3      -6.1365      2.00000
      4      -4.2061      2.00000
      5      -1.2191      2.00000
      6      -0.9349      2.00000
      7       1.0834      2.00000
      8       2.8062      2.00000
      9       3.5047      2.00000
     10       3.8418      2.00000
     11       4.3965      2.00000
     12       4.6605      2.00000
     13       5.4213      2.00000
     14       5.7730      2.00000
     15       9.3707      2.00000
     16      10.1167      2.00000
     17      10.9865      1.99757
     18      14.0082      0.00000
     19      14.0395      0.00000
     20      14.7697      0.00000
     21      18.8765      0.00000
     22      19.3728      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9295      2.00000
      2      -7.5447      2.00000
      3      -5.7813      2.00000
      4      -5.6626      2.00000
      5      -3.6440      2.00000
      6      -0.7734      2.00000
      7      -0.2838      2.00000
      8       2.4225      2.00000
      9       2.7696      2.00000
     10       4.5310      2.00000
     11       4.6982      2.00000
     12       5.5407      2.00000
     13       7.8172      2.00000
     14       8.4370      2.00000
     15       8.9883      2.00000
     16      11.0193      1.98978
     17      11.7804      0.00000
     18      12.5750      0.00000
     19      15.2646      0.00000
     20      15.4791      0.00000
     21      16.7133      0.00000
     22      18.9423      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1632      2.00000
      2      -8.1746      2.00000
      3      -5.1589      2.00000
      4      -5.0207      2.00000
      5      -3.6036      2.00000
      6      -3.0740      2.00000
      7      -0.3312      2.00000
      8      -0.1387      2.00000
      9       1.8110      2.00000
     10       4.4840      2.00000
     11       4.7212      2.00000
     12       7.9011      2.00000
     13       9.6554      2.00000
     14      10.1915      2.00000
     15      10.6689      2.00000
     16      11.3966      0.00564
     17      11.5208      0.00001
     18      13.9398      0.00000
     19      15.3685      0.00000
     20      15.5399      0.00000
     21      16.4177      0.00000
     22      18.4376      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1750      2.00000
      2      -7.8757      2.00000
      3      -7.8182      2.00000
      4      -4.9303      2.00000
      5      -3.7319      2.00000
      6      -1.3991      2.00000
      7      -0.5565      2.00000
      8       1.0422      2.00000
      9       1.6121      2.00000
     10       4.3681      2.00000
     11       4.8636      2.00000
     12       6.8651      2.00000
     13       8.2830      2.00000
     14       9.0814      2.00000
     15      10.6516      2.00000
     16      11.7322      0.00000
     17      11.8831      0.00000
     18      15.4503      0.00000
     19      16.8916      0.00000
     20      16.9447      0.00000
     21      17.6436      0.00000
     22      18.4017      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5457      2.00000
      2      -7.4359      2.00000
      3      -6.8507      2.00000
      4      -6.0246      2.00000
      5      -3.0399      2.00000
      6      -1.1540      2.00000
      7       0.5946      2.00000
      8       3.4278      2.00000
      9       4.0798      2.00000
     10       4.6757      2.00000
     11       5.1816      2.00000
     12       5.2829      2.00000
     13       5.4329      2.00000
     14       7.1092      2.00000
     15       7.3548      2.00000
     16      10.4037      2.00000
     17      12.6792      0.00000
     18      14.8944      0.00000
     19      16.3774      0.00000
     20      16.9490      0.00000
     21      17.7131      0.00000
     22      18.6938      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5959      2.00000
      2      -8.1201      2.00000
      3      -7.1905      2.00000
      4      -3.7756      2.00000
      5      -2.2504      2.00000
      6      -0.7704      2.00000
      7      -0.0928      2.00000
      8       0.3785      2.00000
      9       1.7502      2.00000
     10       3.4490      2.00000
     11       4.4712      2.00000
     12       7.9273      2.00000
     13       8.0653      2.00000
     14       8.5935      2.00000
     15       9.2811      2.00000
     16      10.5957      2.00000
     17      10.8433      2.00000
     18      14.8193      0.00000
     19      15.1159      0.00000
     20      15.9730      0.00000
     21      17.8231      0.00000
     22      18.9804      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5691      2.00000
      2      -7.9140      2.00000
      3      -5.0913      2.00000
      4      -3.8935      2.00000
      5      -3.6359      2.00000
      6      -2.8580      2.00000
      7      -1.6656      2.00000
      8      -0.1412      2.00000
      9       1.9915      2.00000
     10       3.6260      2.00000
     11       3.6492      2.00000
     12       7.9356      2.00000
     13      10.3141      2.00000
     14      10.7962      2.00000
     15      11.2126      0.86832
     16      11.2693      0.33295
     17      12.6063      0.00000
     18      14.7990      0.00000
     19      16.2574      0.00000
     20      16.4418      0.00000
     21      17.8575      0.00000
     22      17.9984      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3727      2.00000
      2      -8.1286      2.00000
      3      -6.4277      2.00000
      4      -5.9618      2.00000
      5      -4.2767      2.00000
      6      -1.4593      2.00000
      7      -0.5970      2.00000
      8       2.0674      2.00000
      9       3.1351      2.00000
     10       3.2894      2.00000
     11       4.0339      2.00000
     12       8.2107      2.00000
     13       8.4330      2.00000
     14       9.3338      2.00000
     15       9.8111      2.00000
     16      10.2281      2.00000
     17      11.8238      0.00000
     18      14.8668      0.00000
     19      15.7912      0.00000
     20      16.0649      0.00000
     21      16.8713      0.00000
     22      19.6672      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3678      2.00000
      2      -8.1602      2.00000
      3      -7.8152      2.00000
      4      -6.3033      2.00000
      5      -3.1648      2.00000
      6       0.1897      2.00000
      7       2.8236      2.00000
      8       2.9776      2.00000
      9       3.0814      2.00000
     10       3.8171      2.00000
     11       4.7220      2.00000
     12       5.2134      2.00000
     13       5.6783      2.00000
     14       6.4496      2.00000
     15       9.0731      2.00000
     16       9.3932      2.00000
     17      13.5191      0.00000
     18      13.6095      0.00000
     19      14.2818      0.00000
     20      15.2535      0.00000
     21      17.3577      0.00000
     22      19.7580      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8043      2.00000
      2      -7.7026      2.00000
      3      -6.4709      2.00000
      4      -3.1985      2.00000
      5      -0.1330      2.00000
      6       0.0835      2.00000
      7       0.2324      2.00000
      8       0.7601      2.00000
      9       0.9211      2.00000
     10       1.6591      2.00000
     11       3.4174      2.00000
     12       5.5516      2.00000
     13       8.0118      2.00000
     14       9.5316      2.00000
     15       9.9966      2.00000
     16      10.9994      1.99561
     17      11.0936      1.87089
     18      12.0224      0.00000
     19      12.0888      0.00000
     20      16.3537      0.00000
     21      18.5880      0.00000
     22      20.7820      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4279      2.00000
      2      -7.7667      2.00000
      3      -5.2770      2.00000
      4      -4.2449      2.00000
      5      -1.8708      2.00000
      6      -1.0835      2.00000
      7      -0.2256      2.00000
      8       0.2681      2.00000
      9       0.4075      2.00000
     10       2.5765      2.00000
     11       3.2054      2.00000
     12       7.5590      2.00000
     13       8.5023      2.00000
     14      10.7464      2.00000
     15      10.7533      2.00000
     16      10.8672      2.00000
     17      12.2832      0.00000
     18      13.8182      0.00000
     19      14.6627      0.00000
     20      15.7264      0.00000
     21      17.0391      0.00000
     22      18.8490      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8212      2.00000
      2      -8.8107      2.00000
      3      -7.6241      2.00000
      4      -4.2589      2.00000
      5      -1.4444      2.00000
      6      -1.3514      2.00000
      7       0.7595      2.00000
      8       1.8211      2.00000
      9       2.1993      2.00000
     10       2.8989      2.00000
     11       4.4399      2.00000
     12       5.3861      2.00000
     13       7.8953      2.00000
     14       8.7874      2.00000
     15       9.1169      2.00000
     16      10.1620      2.00000
     17      12.4096      0.00000
     18      12.7620      0.00000
     19      15.7524      0.00000
     20      15.9449      0.00000
     21      16.8363      0.00000
     22      19.7621      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8625      2.00000
      2      -8.8830      2.00000
      3      -6.2036      2.00000
      4      -5.5258      2.00000
      5      -0.5283      2.00000
      6       0.9407      2.00000
      7       1.7654      2.00000
      8       2.0579      2.00000
      9       2.9595      2.00000
     10       3.6672      2.00000
     11       4.3832      2.00000
     12       4.9712      2.00000
     13       5.5000      2.00000
     14       6.5806      2.00000
     15       6.9627      2.00000
     16      10.7835      2.00000
     17      11.2168      0.82205
     18      12.8443      0.00000
     19      13.4327      0.00000
     20      13.9424      0.00000
     21      18.8679      0.00000
     22      21.8306      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
  9.416  12.503  -0.000   0.000   0.001   0.001  -0.004  -0.002
 12.503  16.601  -0.000   0.001   0.001   0.001  -0.006  -0.002
 -0.000  -0.000  -3.630   0.002  -0.004   7.101  -0.004   0.005
  0.000   0.001   0.002  -3.635   0.002  -0.004   7.108  -0.005
  0.001   0.001  -0.004   0.002  -3.625   0.005  -0.005   7.094
  0.001   0.001   7.101  -0.004   0.005 -15.985   0.011  -0.008
 -0.004  -0.006  -0.004   7.108  -0.005   0.011 -15.993   0.010
 -0.002  -0.002   0.005  -0.005   7.094  -0.008   0.010 -15.974
 total augmentation occupancy for first ion, spin component:           1
  8.505  -3.928  -0.032   0.620  -0.028  -0.010   0.103  -0.007
 -3.928   1.945   0.024  -0.362   0.005   0.007  -0.056   0.004
 -0.032   0.024   1.630   0.092   0.192   0.138  -0.009   0.035
  0.620  -0.362   0.092   1.915   0.016  -0.009   0.175  -0.012
 -0.028   0.005   0.192   0.016   1.385   0.035  -0.013   0.095
 -0.010   0.007   0.138  -0.009   0.035   0.015  -0.001   0.005
  0.103  -0.056  -0.009   0.175  -0.013  -0.001   0.019  -0.002
 -0.007   0.004   0.035  -0.012   0.095   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1411: real time    0.1411
    STRESS:  cpu time    0.3330: real time    0.3331
    FORCOR:  cpu time    0.0239: real time    0.0239
    FORHAR:  cpu time    0.0062: real time    0.0062
    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   123.33301   123.33301   123.33301
  Ewald    -718.99263  -415.66698  -255.54111   230.65681    14.33607   -47.49923
  Hartree   -12.16867    54.34865    75.03852    49.99757    11.51747    -6.78331
  E(xc)    -124.51474  -123.48070  -123.24829     0.73323    -0.23311    -0.34520
  Local     225.75629  -111.01581  -265.62828  -256.13709   -24.43831    48.25152
  n-local   -29.31999   -29.02550   -30.61313     0.99657    -7.90174    -4.76293
  augment    -3.07404    -3.22630    -3.44224    -0.10858     0.02055     0.04620
  Kinetic   566.43046   530.05632   510.48650   -31.97890    58.31975    38.41355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.44970    25.32267    30.38497    -5.84036    51.62068    27.32060
  in kB    1031.70911   951.76408  1142.03284  -219.51272  1940.18637  1026.85710
  external pressure =     1041.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.402E+01 -.902E+01 0.495E+02   0.348E+01 0.918E+01 -.511E+02   0.573E+00 -.655E+00 0.164E+01   0.430E-03 -.153E-03 -.618E-03
   0.402E+01 0.902E+01 -.495E+02   -.348E+01 -.918E+01 0.511E+02   -.573E+00 0.655E+00 -.164E+01   -.430E-03 0.153E-03 0.618E-03
   -.402E+01 -.902E+01 0.495E+02   0.348E+01 0.918E+01 -.511E+02   0.573E+00 -.655E+00 0.164E+01   0.430E-03 -.153E-03 -.618E-03
   0.402E+01 0.902E+01 -.495E+02   -.348E+01 -.918E+01 0.511E+02   -.573E+00 0.655E+00 -.164E+01   -.430E-03 0.153E-03 0.618E-03
   -.402E+01 -.902E+01 0.495E+02   0.348E+01 0.918E+01 -.511E+02   0.573E+00 -.655E+00 0.164E+01   0.430E-03 -.153E-03 -.618E-03
   0.402E+01 0.902E+01 -.495E+02   -.348E+01 -.918E+01 0.511E+02   -.573E+00 0.655E+00 -.164E+01   -.430E-03 0.153E-03 0.618E-03
   -.402E+01 -.902E+01 0.495E+02   0.348E+01 0.918E+01 -.511E+02   0.573E+00 -.655E+00 0.164E+01   0.430E-03 -.153E-03 -.618E-03
   0.402E+01 0.902E+01 -.495E+02   -.348E+01 -.918E+01 0.511E+02   -.573E+00 0.655E+00 -.164E+01   -.430E-03 0.153E-03 0.618E-03
 -----------------------------------------------------------------------------------------------
   -.307E-11 0.150E-11 0.672E-13   -.102E-13 0.355E-14 0.142E-13   0.333E-15 0.000E+00 0.111E-14   -.507E-14 0.667E-14 -.146E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.37622     -1.07586      1.46554         0.028886     -0.498500      0.040263
      2.45949     -0.77760      2.74444        -0.028886      0.498500     -0.040263
      2.88183     -0.50462     -0.90205         0.028886     -0.498500      0.040263
      2.96510     -0.20636      0.37686        -0.028886      0.498500     -0.040263
      1.61941     -2.62820      0.36691         0.028886     -0.498500      0.040263
      1.70267     -2.32993      1.64581        -0.028886      0.498500     -0.040263
      4.15978     -2.40590      1.06980         0.028886     -0.498500      0.040263
      4.24304     -2.10764      2.34870        -0.028886      0.498500     -0.040263
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.60229498 eV

  energy  without entropy=      -54.59163250  energy(sigma->0) =      -54.59696374
 
 d Force = 0.8425617E-01[ 0.278E-01, 0.141E+00]  d Energy = 0.8573882E-01-0.148E-02
 d Force = 0.3311157E+01[ 0.340E+01, 0.322E+01]  d Ewald  = 0.3313599E+01-0.244E-02


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


    POTLOK:  cpu time    0.0242: real time    0.0242


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




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


    WAVPRE:  cpu time    0.0051: real time    0.0051
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0226: real time    0.0226
     LOOP+:  cpu time    4.2898: real time    4.2900


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0218: real time    0.0218
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4450: real time    0.4450
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5122: real time    0.5122

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.3590537E-02  (-0.3860476E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7968206 magnetization 

 Broyden mixing:
  rms(total) = 0.17383E-01    rms(broyden)= 0.17381E-01
  rms(prec ) = 0.38857E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1391.03827458
  -Hartree energ DENC   =      -116.86851954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.94751308
  PAW double counting   =      3576.29030162    -3581.97643663
  entropy T*S    EENTRO =        -0.01042328
  eigenvalues    EBANDS =        43.51463972
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.60588580 eV

  energy without entropy =      -54.59546252  energy(sigma->0) =      -54.60067416


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0213: real time    0.0213
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5336: real time    0.5336
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6001: real time    0.6001

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.2734424E-03  (-0.3910895E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7969948 magnetization 

 Broyden mixing:
  rms(total) = 0.97223E-02    rms(broyden)= 0.97221E-02
  rms(prec ) = 0.19836E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7458
  1.7458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1391.03827458
  -Hartree energ DENC   =      -116.67565057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.93340528
  PAW double counting   =      3571.80339056    -3577.48516008
  entropy T*S    EENTRO =        -0.01047922
  eigenvalues    EBANDS =        43.33184243
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.60561236 eV

  energy without entropy =      -54.59513314  energy(sigma->0) =      -54.60037275


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4731: real time    0.4731
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5394: real time    0.5394

 eigenvalue-minimisations  :  1548
 total energy-change (2. order) : 0.1782766E-03  (-0.4513847E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7972735 magnetization 

 Broyden mixing:
  rms(total) = 0.20024E-02    rms(broyden)= 0.20023E-02
  rms(prec ) = 0.31317E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5466
  1.2437  1.8495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1391.03827458
  -Hartree energ DENC   =      -116.53361276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.92298455
  PAW double counting   =      3563.81528253    -3569.49367895
  entropy T*S    EENTRO =        -0.01050974
  eigenvalues    EBANDS =        43.19706105
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.60543408 eV

  energy without entropy =      -54.59492434  energy(sigma->0) =      -54.60017921


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.6281: real time    0.6281
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7115: real time    0.7115

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) :-0.2429247E-05  (-0.5058417E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7972662 magnetization 

 Broyden mixing:
  rms(total) = 0.10946E-02    rms(broyden)= 0.10946E-02
  rms(prec ) = 0.14152E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7923
  1.0984  2.5603  1.7182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1391.03827458
  -Hartree energ DENC   =      -116.55561206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.92453862
  PAW double counting   =      3562.23600431    -3567.91484224
  entropy T*S    EENTRO =        -0.01050837
  eigenvalues    EBANDS =        43.21794400
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.60543651 eV

  energy without entropy =      -54.59492814  energy(sigma->0) =      -54.60018233


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.4916: real time    0.4917
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5241: real time    0.5241

 eigenvalue-minimisations  :   972
 total energy-change (2. order) : 0.7116337E-06  (-0.1149364E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7972662 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1391.03827458
  -Hartree energ DENC   =      -116.55999356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.92479778
  PAW double counting   =      3560.40718780    -3566.08609967
  entropy T*S    EENTRO =        -0.01050880
  eigenvalues    EBANDS =        43.22214142
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.60543580 eV

  energy without entropy =      -54.59492700  energy(sigma->0) =      -54.60018140


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8912       2 -44.8912       3 -44.8912       4 -44.8912       5 -44.8912
       6 -44.8912       7 -44.8912       8 -44.8912
 
 
 
 E-fermi :  11.2281     XC(G=0): -13.6537     alpha+bet :-18.8091

 Fermi energy:        11.2280631912

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7721      2.00000
      2      -6.0802      2.00000
      3      -3.7707      2.00000
      4      -3.6465      2.00000
      5      -2.9971      2.00000
      6      -1.7574      2.00000
      7      -1.3340      2.00000
      8       0.5500      2.00000
      9       3.4497      2.00000
     10       3.8428      2.00000
     11       4.6188      2.00000
     12       6.0292      2.00000
     13       7.2415      2.00000
     14       8.5871      2.00000
     15       9.8411      2.00000
     16       9.9830      2.00000
     17      11.0259      1.99576
     18      11.6035      0.00000
     19      11.7667      0.00000
     20      13.7428      0.00000
     21      16.7825      0.00000
     22      18.5522      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5632      2.00000
      2      -7.4702      2.00000
      3      -6.5014      2.00000
      4      -3.5757      2.00000
      5      -3.5385      2.00000
      6       0.0644      2.00000
      7       0.2865      2.00000
      8       1.3061      2.00000
      9       3.8067      2.00000
     10       4.2039      2.00000
     11       4.8867      2.00000
     12       5.3209      2.00000
     13       6.5552      2.00000
     14       7.7195      2.00000
     15       9.1340      2.00000
     16       9.6078      2.00000
     17      11.7756      0.00000
     18      12.1147      0.00000
     19      13.5173      0.00000
     20      15.5238      0.00000
     21      15.9101      0.00000
     22      19.1412      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2062      2.00000
      2      -8.1686      2.00000
      3      -6.4037      2.00000
      4      -4.3119      2.00000
      5      -2.8863      2.00000
      6      -0.9815      2.00000
      7       3.0725      2.00000
      8       3.6955      2.00000
      9       3.7588      2.00000
     10       3.9397      2.00000
     11       4.1640      2.00000
     12       4.4451      2.00000
     13       4.9735      2.00000
     14       5.5926      2.00000
     15       8.7772      2.00000
     16      10.1500      2.00000
     17      10.2133      2.00000
     18      14.9655      0.00000
     19      16.1627      0.00000
     20      16.3484      0.00000
     21      17.6816      0.00000
     22      18.7149      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6602      2.00000
      2      -5.5097      2.00000
      3      -5.2197      2.00000
      4      -4.9941      2.00000
      5      -2.0336      2.00000
      6      -1.0562      2.00000
      7       0.7178      2.00000
      8       0.9156      2.00000
      9       3.0747      2.00000
     10       3.4218      2.00000
     11       3.7954      2.00000
     12       4.7860      2.00000
     13       7.4662      2.00000
     14       8.3240      2.00000
     15       8.8335      2.00000
     16       9.5957      2.00000
     17      11.6506      0.00000
     18      12.6365      0.00000
     19      13.1092      0.00000
     20      14.5021      0.00000
     21      16.5895      0.00000
     22      18.9174      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5759      2.00000
      2      -8.6320      2.00000
      3      -3.7347      2.00000
      4      -2.8571      2.00000
      5      -2.6150      2.00000
      6      -2.1621      2.00000
      7      -1.0512      2.00000
      8       0.6111      2.00000
      9       3.1790      2.00000
     10       3.2427      2.00000
     11       4.1742      2.00000
     12       6.6244      2.00000
     13       7.0893      2.00000
     14       7.4910      2.00000
     15      10.1714      2.00000
     16      11.1844      1.46272
     17      11.5401      0.00001
     18      11.7975      0.00000
     19      14.8759      0.00000
     20      15.4631      0.00000
     21      16.8608      0.00000
     22      18.2959      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1918      2.00000
      2      -8.3997      2.00000
      3      -7.1911      2.00000
      4      -3.9092      2.00000
      5      -3.3961      2.00000
      6      -0.0681      2.00000
      7       1.4010      2.00000
      8       1.5661      2.00000
      9       2.1047      2.00000
     10       2.1728      2.00000
     11       3.8301      2.00000
     12       4.4226      2.00000
     13       7.4336      2.00000
     14       9.8087      2.00000
     15       9.9998      2.00000
     16      11.8261      0.00000
     17      12.2208      0.00000
     18      14.2608      0.00000
     19      15.5575      0.00000
     20      15.5661      0.00000
     21      16.2988      0.00000
     22      17.7486      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6098      2.00000
      2      -7.0754      2.00000
      3      -6.9795      2.00000
      4      -5.9051      2.00000
      5      -3.4460      2.00000
      6       0.5983      2.00000
      7       1.2879      2.00000
      8       1.7325      2.00000
      9       2.9659      2.00000
     10       3.5609      2.00000
     11       3.8061      2.00000
     12       4.6061      2.00000
     13       5.6665      2.00000
     14       6.2903      2.00000
     15      11.2953      0.34177
     16      11.9309      0.00000
     17      13.0777      0.00000
     18      15.7197      0.00000
     19      16.1380      0.00000
     20      16.7795      0.00000
     21      17.5866      0.00000
     22      18.2200      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7472      2.00000
      2      -7.7186      2.00000
      3      -4.9726      2.00000
      4      -4.8094      2.00000
      5      -2.0387      2.00000
      6      -0.3191      2.00000
      7       0.7583      2.00000
      8       0.7891      2.00000
      9       2.2368      2.00000
     10       2.5247      2.00000
     11       4.1529      2.00000
     12       4.8212      2.00000
     13       7.6754      2.00000
     14       7.8541      2.00000
     15       9.2839      2.00000
     16      10.5313      2.00000
     17      12.4674      0.00000
     18      14.0079      0.00000
     19      14.9072      0.00000
     20      16.5387      0.00000
     21      16.7313      0.00000
     22      17.8084      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7536      2.00000
      2      -8.4398      2.00000
      3      -3.9942      2.00000
      4      -2.5510      2.00000
      5      -2.3935      2.00000
      6      -1.3123      2.00000
      7      -0.3380      2.00000
      8       1.1221      2.00000
      9       1.4074      2.00000
     10       1.9445      2.00000
     11       2.0546      2.00000
     12       5.7718      2.00000
     13       8.9724      2.00000
     14       9.8316      2.00000
     15      10.5346      2.00000
     16      10.7189      2.00000
     17      12.2068      0.00000
     18      12.5297      0.00000
     19      13.9596      0.00000
     20      16.5364      0.00000
     21      17.0821      0.00000
     22      18.0112      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1572      2.00000
      2      -7.3110      2.00000
      3      -5.9451      2.00000
      4      -5.2646      2.00000
      5      -1.4600      2.00000
      6      -1.0809      2.00000
      7      -0.1664      2.00000
      8       0.2442      2.00000
      9       2.3166      2.00000
     10       2.3302      2.00000
     11       3.7588      2.00000
     12       4.3156      2.00000
     13       7.9108      2.00000
     14       9.5275      2.00000
     15      11.1635      1.63914
     16      13.7892      0.00000
     17      13.8013      0.00000
     18      13.9321      0.00000
     19      15.0303      0.00000
     20      15.2207      0.00000
     21      18.0304      0.00000
     22      18.0961      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.2948      2.00000
      2      -8.1181      2.00000
      3      -7.9525      2.00000
      4      -6.2912      2.00000
      5      -1.4922      2.00000
      6      -0.2815      2.00000
      7       0.7965      2.00000
      8       2.9035      2.00000
      9       2.9108      2.00000
     10       3.1656      2.00000
     11       4.3209      2.00000
     12       4.4691      2.00000
     13       5.8042      2.00000
     14       6.9610      2.00000
     15       9.7096      2.00000
     16      11.3507      0.08293
     17      13.8176      0.00000
     18      14.5546      0.00000
     19      14.6598      0.00000
     20      16.3620      0.00000
     21      16.6071      0.00000
     22      17.6657      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0476      2.00000
      2      -8.7764      2.00000
      3      -5.4257      2.00000
      4      -5.3340      2.00000
      5      -0.5232      2.00000
      6       0.3252      2.00000
      7       1.0054      2.00000
      8       1.3021      2.00000
      9       1.5267      2.00000
     10       3.0073      2.00000
     11       4.7221      2.00000
     12       5.2607      2.00000
     13       6.3178      2.00000
     14       7.2748      2.00000
     15       9.3984      2.00000
     16      10.1081      2.00000
     17      12.1726      0.00000
     18      12.7013      0.00000
     19      12.9504      0.00000
     20      15.0054      0.00000
     21      18.9433      0.00000
     22      19.0663      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8379      2.00000
      2      -6.1265      2.00000
      3      -4.2563      2.00000
      4      -2.9528      2.00000
      5      -1.5994      2.00000
      6      -1.5199      2.00000
      7      -1.3406      2.00000
      8       0.3995      2.00000
      9       1.3068      2.00000
     10       2.0739      2.00000
     11       4.0935      2.00000
     12       6.0480      2.00000
     13       8.8861      2.00000
     14       9.5621      2.00000
     15      10.1614      2.00000
     16      10.4548      2.00000
     17      10.7634      2.00000
     18      11.3504      0.08350
     19      12.9035      0.00000
     20      15.3207      0.00000
     21      16.2719      0.00000
     22      19.1117      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9165      2.00000
      2      -6.7414      2.00000
      3      -6.2507      2.00000
      4      -4.2324      2.00000
      5      -1.3228      2.00000
      6      -0.9310      2.00000
      7      -0.4363      2.00000
      8       1.3056      2.00000
      9       1.3347      2.00000
     10       2.2593      2.00000
     11       4.9679      2.00000
     12       6.3971      2.00000
     13       8.4911      2.00000
     14       8.5106      2.00000
     15       8.8875      2.00000
     16      10.8638      2.00000
     17      11.8928      0.00000
     18      13.0337      0.00000
     19      13.3238      0.00000
     20      16.3931      0.00000
     21      17.4661      0.00000
     22      17.6996      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.6806      2.00000
      2      -8.7188      2.00000
      3      -6.4161      2.00000
      4      -5.5712      2.00000
      5      -1.5098      2.00000
      6      -0.0582      2.00000
      7       1.4776      2.00000
      8       3.0960      2.00000
      9       3.8807      2.00000
     10       4.2475      2.00000
     11       4.9274      2.00000
     12       5.0936      2.00000
     13       6.5617      2.00000
     14       6.8088      2.00000
     15       7.1250      2.00000
     16       7.3916      2.00000
     17      11.0139      1.99754
     18      13.4463      0.00000
     19      15.0229      0.00000
     20      15.8469      0.00000
     21      17.5862      0.00000
     22      18.3246      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4198      2.00000
      2      -6.1440      2.00000
      3      -5.8338      2.00000
      4      -5.4451      2.00000
      5      -1.4227      2.00000
      6       0.7037      2.00000
      7       1.0555      2.00000
      8       1.3688      2.00000
      9       2.7047      2.00000
     10       3.3601      2.00000
     11       3.5262      2.00000
     12       6.3089      2.00000
     13       7.3519      2.00000
     14       8.4315      2.00000
     15       8.5272      2.00000
     16       8.7756      2.00000
     17       9.9213      2.00000
     18      10.4710      2.00000
     19      11.6466      0.00000
     20      14.7798      0.00000
     21      18.9129      0.00000
     22      20.4982      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9071      2.00000
      2      -7.1543      2.00000
      3      -6.1258      2.00000
      4      -4.0591      2.00000
      5      -2.7081      2.00000
      6      -0.6870      2.00000
      7       0.8764      2.00000
      8       2.7087      2.00000
      9       3.0059      2.00000
     10       3.4123      2.00000
     11       3.4561      2.00000
     12       4.3420      2.00000
     13       6.5234      2.00000
     14       8.4904      2.00000
     15       9.3242      2.00000
     16      10.8686      2.00000
     17      11.2871      0.40371
     18      13.0820      0.00000
     19      13.5165      0.00000
     20      14.7941      0.00000
     21      16.0901      0.00000
     22      20.2643      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2535      2.00000
      2      -7.8634      2.00000
      3      -5.0723      2.00000
      4      -4.5102      2.00000
      5      -3.3039      2.00000
      6      -1.8183      2.00000
      7      -0.1171      2.00000
      8       1.8309      2.00000
      9       2.2020      2.00000
     10       3.2560      2.00000
     11       4.4053      2.00000
     12       4.7699      2.00000
     13       8.9262      2.00000
     14       9.9074      2.00000
     15      10.3545      2.00000
     16      11.4522      0.00153
     17      11.4577      0.00116
     18      13.6266      0.00000
     19      14.6266      0.00000
     20      14.6719      0.00000
     21      16.2543      0.00000
     22      19.4781      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8099      2.00000
      2      -8.4745      2.00000
      3      -8.2873      2.00000
      4      -2.6609      2.00000
      5      -2.5480      2.00000
      6      -0.4283      2.00000
      7       0.8073      2.00000
      8       0.9690      2.00000
      9       1.0764      2.00000
     10       2.2529      2.00000
     11       4.8981      2.00000
     12       6.8387      2.00000
     13       7.5366      2.00000
     14       8.6959      2.00000
     15       9.0203      2.00000
     16      10.0209      2.00000
     17      11.8115      0.00000
     18      15.0557      0.00000
     19      16.8821      0.00000
     20      17.2642      0.00000
     21      17.4126      0.00000
     22      17.4340      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2603      2.00000
      2      -8.6110      2.00000
      3      -6.1282      2.00000
      4      -4.1820      2.00000
      5      -1.2468      2.00000
      6      -0.9574      2.00000
      7       1.0912      2.00000
      8       2.7999      2.00000
      9       3.4749      2.00000
     10       3.8739      2.00000
     11       4.4012      2.00000
     12       4.6598      2.00000
     13       5.4624      2.00000
     14       5.8194      2.00000
     15       9.3624      2.00000
     16      10.1319      2.00000
     17      10.9984      1.99884
     18      13.9777      0.00000
     19      14.0402      0.00000
     20      14.7802      0.00000
     21      18.8785      0.00000
     22      19.3363      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9252      2.00000
      2      -7.5284      2.00000
      3      -5.7729      2.00000
      4      -5.6445      2.00000
      5      -3.6699      2.00000
      6      -0.7589      2.00000
      7      -0.3059      2.00000
      8       2.4489      2.00000
      9       2.7815      2.00000
     10       4.5429      2.00000
     11       4.6492      2.00000
     12       5.5317      2.00000
     13       7.8566      2.00000
     14       8.4853      2.00000
     15       9.0222      2.00000
     16      10.9997      1.99876
     17      11.7940      0.00000
     18      12.5351      0.00000
     19      15.3042      0.00000
     20      15.4763      0.00000
     21      16.7109      0.00000
     22      18.8709      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1587      2.00000
      2      -8.1548      2.00000
      3      -5.1878      2.00000
      4      -5.0100      2.00000
      5      -3.5939      2.00000
      6      -3.0503      2.00000
      7      -0.3237      2.00000
      8      -0.1126      2.00000
      9       1.7768      2.00000
     10       4.4874      2.00000
     11       4.6708      2.00000
     12       7.9066      2.00000
     13       9.7013      2.00000
     14      10.2297      2.00000
     15      10.6894      2.00000
     16      11.3951      0.01815
     17      11.5715      0.00000
     18      13.9243      0.00000
     19      15.4425      0.00000
     20      15.4783      0.00000
     21      16.3956      0.00000
     22      18.3954      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1554      2.00000
      2      -7.8687      2.00000
      3      -7.8125      2.00000
      4      -4.9583      2.00000
      5      -3.7111      2.00000
      6      -1.3932      2.00000
      7      -0.5436      2.00000
      8       1.0330      2.00000
      9       1.6178      2.00000
     10       4.3682      2.00000
     11       4.8170      2.00000
     12       6.8775      2.00000
     13       8.3207      2.00000
     14       9.1268      2.00000
     15      10.6467      2.00000
     16      11.7647      0.00000
     17      11.9401      0.00000
     18      15.4226      0.00000
     19      16.8480      0.00000
     20      16.9695      0.00000
     21      17.5852      0.00000
     22      18.4194      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5406      2.00000
      2      -7.4186      2.00000
      3      -6.8438      2.00000
      4      -6.0086      2.00000
      5      -3.0646      2.00000
      6      -1.1793      2.00000
      7       0.6026      2.00000
      8       3.4208      2.00000
      9       4.0777      2.00000
     10       4.6940      2.00000
     11       5.1830      2.00000
     12       5.3163      2.00000
     13       5.4746      2.00000
     14       7.1232      2.00000
     15       7.3634      2.00000
     16      10.3816      2.00000
     17      12.7318      0.00000
     18      14.8193      0.00000
     19      16.3988      0.00000
     20      16.9496      0.00000
     21      17.7184      0.00000
     22      18.7511      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5877      2.00000
      2      -8.1152      2.00000
      3      -7.1821      2.00000
      4      -3.7461      2.00000
      5      -2.2704      2.00000
      6      -0.7942      2.00000
      7      -0.0799      2.00000
      8       0.3899      2.00000
      9       1.7620      2.00000
     10       3.4170      2.00000
     11       4.4714      2.00000
     12       7.9564      2.00000
     13       8.0713      2.00000
     14       8.5853      2.00000
     15       9.3358      2.00000
     16      10.6223      2.00000
     17      10.8781      2.00000
     18      14.7981      0.00000
     19      15.1075      0.00000
     20      15.8992      0.00000
     21      17.7946      0.00000
     22      19.0549      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5596      2.00000
      2      -7.9086      2.00000
      3      -5.0795      2.00000
      4      -3.9130      2.00000
      5      -3.6261      2.00000
      6      -2.8375      2.00000
      7      -1.6585      2.00000
      8      -0.1084      2.00000
      9       1.9535      2.00000
     10       3.6085      2.00000
     11       3.6248      2.00000
     12       7.9358      2.00000
     13      10.3587      2.00000
     14      10.8171      2.00000
     15      11.2589      0.66298
     16      11.3191      0.19778
     17      12.6446      0.00000
     18      14.7687      0.00000
     19      16.2926      0.00000
     20      16.3957      0.00000
     21      17.8912      0.00000
     22      17.9596      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3584      2.00000
      2      -8.1224      2.00000
      3      -6.4199      2.00000
      4      -5.9499      2.00000
      5      -4.2988      2.00000
      6      -1.4443      2.00000
      7      -0.5910      2.00000
      8       2.0544      2.00000
      9       3.1302      2.00000
     10       3.3165      2.00000
     11       3.9888      2.00000
     12       8.2134      2.00000
     13       8.4669      2.00000
     14       9.3922      2.00000
     15       9.8345      2.00000
     16      10.2641      2.00000
     17      11.8206      0.00000
     18      14.8481      0.00000
     19      15.8235      0.00000
     20      16.0302      0.00000
     21      16.8105      0.00000
     22      19.6601      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3588      2.00000
      2      -8.1533      2.00000
      3      -7.8096      2.00000
      4      -6.2805      2.00000
      5      -3.1923      2.00000
      6       0.1670      2.00000
      7       2.8312      2.00000
      8       3.0102      2.00000
      9       3.0672      2.00000
     10       3.7924      2.00000
     11       4.7201      2.00000
     12       5.2403      2.00000
     13       5.7100      2.00000
     14       6.5026      2.00000
     15       9.0908      2.00000
     16       9.4052      2.00000
     17      13.4864      0.00000
     18      13.5952      0.00000
     19      14.2841      0.00000
     20      15.2325      0.00000
     21      17.3473      0.00000
     22      19.7310      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.7987      2.00000
      2      -7.6930      2.00000
      3      -6.4626      2.00000
      4      -3.1795      2.00000
      5      -0.1119      2.00000
      6       0.0927      2.00000
      7       0.2087      2.00000
      8       0.7384      2.00000
      9       0.9293      2.00000
     10       1.6361      2.00000
     11       3.4215      2.00000
     12       5.5492      2.00000
     13       8.0361      2.00000
     14       9.5867      2.00000
     15      10.0198      2.00000
     16      11.0083      1.99811
     17      11.1119      1.89964
     18      11.9878      0.00000
     19      12.0891      0.00000
     20      16.3331      0.00000
     21      18.6193      0.00000
     22      20.7479      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4221      2.00000
      2      -7.7590      2.00000
      3      -5.2639      2.00000
      4      -4.2314      2.00000
      5      -1.8565      2.00000
      6      -1.1039      2.00000
      7      -0.2052      2.00000
      8       0.2442      2.00000
      9       0.4129      2.00000
     10       2.5677      2.00000
     11       3.1932      2.00000
     12       7.5748      2.00000
     13       8.4933      2.00000
     14      10.7750      2.00000
     15      10.7901      2.00000
     16      10.9151      1.99999
     17      12.3076      0.00000
     18      13.7766      0.00000
     19      14.6673      0.00000
     20      15.7296      0.00000
     21      17.0091      0.00000
     22      18.8843      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8139      2.00000
      2      -8.8031      2.00000
      3      -7.6154      2.00000
      4      -4.2465      2.00000
      5      -1.4270      2.00000
      6      -1.3692      2.00000
      7       0.7316      2.00000
      8       1.8082      2.00000
      9       2.1999      2.00000
     10       2.9058      2.00000
     11       4.4605      2.00000
     12       5.3977      2.00000
     13       7.9127      2.00000
     14       8.8193      2.00000
     15       9.1712      2.00000
     16      10.1599      2.00000
     17      12.3883      0.00000
     18      12.7460      0.00000
     19      15.7582      0.00000
     20      15.9456      0.00000
     21      16.8325      0.00000
     22      19.7292      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8560      2.00000
      2      -8.8751      2.00000
      3      -6.1915      2.00000
      4      -5.5168      2.00000
      5      -0.5429      2.00000
      6       0.9389      2.00000
      7       1.7378      2.00000
      8       2.0307      2.00000
      9       2.9851      2.00000
     10       3.6559      2.00000
     11       4.4028      2.00000
     12       4.9760      2.00000
     13       5.5430      2.00000
     14       6.6387      2.00000
     15       6.9737      2.00000
     16      10.7962      2.00000
     17      11.2087      1.21597
     18      12.8259      0.00000
     19      13.4396      0.00000
     20      13.9067      0.00000
     21      18.8803      0.00000
     22      21.8122      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
  9.416  12.503  -0.000   0.000   0.001   0.001  -0.004  -0.001
 12.503  16.601  -0.000   0.001   0.001   0.001  -0.005  -0.002
 -0.000  -0.000  -3.631   0.002  -0.004   7.103  -0.004   0.005
  0.000   0.001   0.002  -3.635   0.002  -0.004   7.109  -0.005
  0.001   0.001  -0.004   0.002  -3.626   0.005  -0.005   7.095
  0.001   0.001   7.103  -0.004   0.005 -15.987   0.011  -0.008
 -0.004  -0.005  -0.004   7.109  -0.005   0.011 -15.995   0.010
 -0.001  -0.002   0.005  -0.005   7.095  -0.008   0.010 -15.977
 total augmentation occupancy for first ion, spin component:           1
  8.476  -3.912  -0.022   0.602  -0.036  -0.008   0.100  -0.008
 -3.912   1.936   0.016  -0.353   0.012   0.006  -0.054   0.005
 -0.022   0.016   1.627   0.087   0.191   0.138  -0.009   0.035
  0.602  -0.353   0.087   1.909   0.011  -0.009   0.175  -0.013
 -0.036   0.012   0.191   0.011   1.384   0.035  -0.013   0.095
 -0.008   0.006   0.138  -0.009   0.035   0.015  -0.001   0.005
  0.100  -0.054  -0.009   0.175  -0.013  -0.001   0.019  -0.002
 -0.008   0.005   0.035  -0.013   0.095   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0027: real time    0.0027
    FORNL :  cpu time    0.1484: real time    0.1484
    STRESS:  cpu time    0.3267: real time    0.3267
    FORCOR:  cpu time    0.0285: real time    0.0285
    FORHAR:  cpu time    0.0069: real time    0.0069
    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   123.33301   123.33301   123.33301
  Ewald    -718.62426  -415.78021  -256.63597   230.89557    11.89479   -50.13881
  Hartree   -12.38695    54.00620    74.93918    49.93619    11.04331    -7.15804
  E(xc)    -124.45917  -123.42813  -123.19655     0.73173    -0.23760    -0.35005
  Local     225.60905  -110.48691  -264.86212  -256.08674   -21.83654    50.83519
  n-local   -29.30824   -28.94800   -30.50441     1.07788    -7.88311    -4.72634
  augment    -3.06493    -3.21697    -3.42597    -0.10985     0.02306     0.05000
  Kinetic   566.06097   529.55795   510.24550   -32.32681    58.19952    38.77202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.15948    25.03695    29.89267    -5.88204    51.20342    27.28397
  in kB    1020.80134   941.02483  1123.52934  -221.07901  1924.50354  1025.48035
  external pressure =     1028.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.454E+01 -.833E+01 0.486E+02   0.408E+01 0.847E+01 -.500E+02   0.414E+00 -.547E+00 0.171E+01   0.139E-03 -.247E-03 -.596E-06
   0.454E+01 0.833E+01 -.486E+02   -.408E+01 -.847E+01 0.500E+02   -.414E+00 0.547E+00 -.171E+01   -.139E-03 0.247E-03 0.596E-06
   -.454E+01 -.833E+01 0.486E+02   0.408E+01 0.847E+01 -.500E+02   0.414E+00 -.547E+00 0.171E+01   0.139E-03 -.247E-03 -.596E-06
   0.454E+01 0.833E+01 -.486E+02   -.408E+01 -.847E+01 0.500E+02   -.414E+00 0.547E+00 -.171E+01   -.139E-03 0.247E-03 0.596E-06
   -.454E+01 -.833E+01 0.486E+02   0.408E+01 0.847E+01 -.500E+02   0.414E+00 -.547E+00 0.171E+01   0.139E-03 -.247E-03 -.596E-06
   0.454E+01 0.833E+01 -.486E+02   -.408E+01 -.847E+01 0.500E+02   -.414E+00 0.547E+00 -.171E+01   -.139E-03 0.247E-03 0.596E-06
   -.454E+01 -.833E+01 0.486E+02   0.408E+01 0.847E+01 -.500E+02   0.414E+00 -.547E+00 0.171E+01   0.139E-03 -.247E-03 -.596E-06
   0.454E+01 0.833E+01 -.486E+02   -.408E+01 -.847E+01 0.500E+02   -.414E+00 0.547E+00 -.171E+01   -.139E-03 0.247E-03 0.596E-06
 -----------------------------------------------------------------------------------------------
   -.656E-12 0.688E-12 -.987E-12   0.533E-14 -.711E-14 0.142E-13   -.222E-15 0.111E-15 0.000E+00   -.248E-13 0.966E-14 -.324E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38011     -1.07751      1.46346        -0.046528     -0.409120      0.269231
      2.45559     -0.77595      2.74651         0.046528      0.409120     -0.269231
      2.88573     -0.50627     -0.90412        -0.046528     -0.409120      0.269231
      2.96120     -0.20471      0.37893         0.046528      0.409120     -0.269231
      1.62330     -2.62985      0.36483        -0.046528     -0.409120      0.269231
      1.69878     -2.32828      1.64788         0.046528      0.409120     -0.269231
      4.16367     -2.40756      1.06773        -0.046528     -0.409120      0.269231
      4.23915     -2.10599      2.35078         0.046528      0.409120     -0.269231
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.60543580 eV

  energy  without entropy=      -54.59492700  energy(sigma->0) =      -54.60018140
 
 d Force = 0.3152093E-02[-0.511E-03, 0.682E-02]  d Energy = 0.3140819E-02 0.113E-04
 d Force = 0.8396853E+00[ 0.844E+00, 0.835E+00]  d Ewald  = 0.8397203E+00-0.350E-04


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


    POTLOK:  cpu time    0.0299: real time    0.0299


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




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


    WAVPRE:  cpu time    0.0065: real time    0.0065
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0274: real time    0.0274
     LOOP+:  cpu time    3.5300: real time    3.5389


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5577: real time    0.5577
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0443: real time    0.0443
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6337: real time    0.6337

 eigenvalue-minimisations  :  1498
 total energy-change (2. order) :-0.9401969E-02  (-0.1255568E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7991999 magnetization 

 Broyden mixing:
  rms(total) = 0.16003E-01    rms(broyden)= 0.16001E-01
  rms(prec ) = 0.36748E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1390.45103321
  -Hartree energ DENC   =      -116.84688299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.93909408
  PAW double counting   =      3560.34718442    -3566.02606572
  entropy T*S    EENTRO =        -0.00999033
  eigenvalues    EBANDS =        42.89754144
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.61483848 eV

  energy without entropy =      -54.60484815  energy(sigma->0) =      -54.60984332


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0216: real time    0.0216
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5053: real time    0.5053
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5721: real time    0.5721

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) : 0.3853999E-03  (-0.2098695E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7989882 magnetization 

 Broyden mixing:
  rms(total) = 0.83223E-02    rms(broyden)= 0.83222E-02
  rms(prec ) = 0.17950E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8212
  1.8212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1390.45103321
  -Hartree energ DENC   =      -117.03251273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.95232319
  PAW double counting   =      3563.05115029    -3568.73340137
  entropy T*S    EENTRO =        -0.01005810
  eigenvalues    EBANDS =        43.07376502
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.61445308 eV

  energy without entropy =      -54.60439498  energy(sigma->0) =      -54.60942403


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4584: real time    0.4584
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0420: real time    0.0420
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5247: real time    0.5247

 eigenvalue-minimisations  :  1558
 total energy-change (2. order) : 0.1427799E-03  (-0.4086630E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7986936 magnetization 

 Broyden mixing:
  rms(total) = 0.14371E-02    rms(broyden)= 0.14370E-02
  rms(prec ) = 0.24900E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5475
  1.3312  1.7639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1390.45103321
  -Hartree energ DENC   =      -117.17603542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.96243517
  PAW double counting   =      3568.33221474    -3574.01698960
  entropy T*S    EENTRO =        -0.01011996
  eigenvalues    EBANDS =        43.20990416
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.61431030 eV

  energy without entropy =      -54.60419034  energy(sigma->0) =      -54.60925032


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4970: real time    0.4970
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0448: real time    0.0448
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5666: real time    0.5666

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.2056104E-05  (-0.4213532E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7987120 magnetization 

 Broyden mixing:
  rms(total) = 0.91241E-03    rms(broyden)= 0.91241E-03
  rms(prec ) = 0.11988E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8114
  1.0946  2.6408  1.6990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1390.45103321
  -Hartree energ DENC   =      -117.15142068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.96066079
  PAW double counting   =      3569.28234869    -3574.96652475
  entropy T*S    EENTRO =        -0.01011496
  eigenvalues    EBANDS =        43.18645794
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.61431236 eV

  energy without entropy =      -54.60419739  energy(sigma->0) =      -54.60925487


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0230: real time    0.0230
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.4364: real time    0.4364
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4622: real time    0.4622

 eigenvalue-minimisations  :   956
 total energy-change (2. order) :-0.2211711E-06  (-0.7909415E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7987120 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1390.45103321
  -Hartree energ DENC   =      -117.14788502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.96040660
  PAW double counting   =      3570.67676374    -3576.36072842
  entropy T*S    EENTRO =        -0.01011687
  eigenvalues    EBANDS =        43.18296679
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.61431258 eV

  energy without entropy =      -54.60419571  energy(sigma->0) =      -54.60925414


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8813       2 -44.8813       3 -44.8813       4 -44.8813       5 -44.8813
       6 -44.8813       7 -44.8813       8 -44.8813
 
 
 
 E-fermi :  11.2156     XC(G=0): -13.6507     alpha+bet :-18.8091

 Fermi energy:        11.2156368235

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7730      2.00000
      2      -6.0913      2.00000
      3      -3.7785      2.00000
      4      -3.6537      2.00000
      5      -2.9664      2.00000
      6      -1.7707      2.00000
      7      -1.3577      2.00000
      8       0.5773      2.00000
      9       3.4212      2.00000
     10       3.8883      2.00000
     11       4.6444      2.00000
     12       6.0368      2.00000
     13       7.2376      2.00000
     14       8.6262      2.00000
     15       9.8581      2.00000
     16       9.9542      2.00000
     17      11.0195      1.99447
     18      11.5469      0.00000
     19      11.7481      0.00000
     20      13.6926      0.00000
     21      16.7925      0.00000
     22      18.5809      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5645      2.00000
      2      -7.4748      2.00000
      3      -6.5155      2.00000
      4      -3.5495      2.00000
      5      -3.5444      2.00000
      6       0.0425      2.00000
      7       0.3171      2.00000
      8       1.2885      2.00000
      9       3.8356      2.00000
     10       4.2312      2.00000
     11       4.8974      2.00000
     12       5.3008      2.00000
     13       6.5416      2.00000
     14       7.6940      2.00000
     15       9.1489      2.00000
     16       9.5596      2.00000
     17      11.7964      0.00000
     18      12.1499      0.00000
     19      13.4886      0.00000
     20      15.4888      0.00000
     21      15.9345      0.00000
     22      19.1487      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2086      2.00000
      2      -8.1713      2.00000
      3      -6.4164      2.00000
      4      -4.3231      2.00000
      5      -2.8590      2.00000
      6      -0.9534      2.00000
      7       3.0695      2.00000
      8       3.6757      2.00000
      9       3.7921      2.00000
     10       3.9196      2.00000
     11       4.1444      2.00000
     12       4.4851      2.00000
     13       4.9471      2.00000
     14       5.5591      2.00000
     15       8.7617      2.00000
     16      10.1819      2.00000
     17      10.2181      2.00000
     18      14.9905      0.00000
     19      16.1621      0.00000
     20      16.3169      0.00000
     21      17.6997      0.00000
     22      18.6783      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6614      2.00000
      2      -5.5201      2.00000
      3      -5.2292      2.00000
      4      -4.9997      2.00000
      5      -2.0050      2.00000
      6      -1.0358      2.00000
      7       0.7032      2.00000
      8       0.9003      2.00000
      9       3.0435      2.00000
     10       3.4164      2.00000
     11       3.8389      2.00000
     12       4.8193      2.00000
     13       7.4995      2.00000
     14       8.3076      2.00000
     15       8.7914      2.00000
     16       9.5910      2.00000
     17      11.6712      0.00000
     18      12.6182      0.00000
     19      13.0990      0.00000
     20      14.4605      0.00000
     21      16.6067      0.00000
     22      18.9420      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5768      2.00000
      2      -8.6359      2.00000
      3      -3.7393      2.00000
      4      -2.8666      2.00000
      5      -2.6316      2.00000
      6      -2.1389      2.00000
      7      -1.0828      2.00000
      8       0.6500      2.00000
      9       3.2118      2.00000
     10       3.2676      2.00000
     11       4.1730      2.00000
     12       6.5967      2.00000
     13       7.0943      2.00000
     14       7.4899      2.00000
     15      10.1389      2.00000
     16      11.1353      1.74409
     17      11.5825      0.00000
     18      11.8118      0.00000
     19      14.8603      0.00000
     20      15.4354      0.00000
     21      16.8590      0.00000
     22      18.2952      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1928      2.00000
      2      -8.4066      2.00000
      3      -7.1968      2.00000
      4      -3.9149      2.00000
      5      -3.3726      2.00000
      6      -0.0833      2.00000
      7       1.3950      2.00000
      8       1.5283      2.00000
      9       2.1295      2.00000
     10       2.2132      2.00000
     11       3.8235      2.00000
     12       4.4658      2.00000
     13       7.4103      2.00000
     14       9.7790      2.00000
     15       9.9502      2.00000
     16      11.8494      0.00000
     17      12.2388      0.00000
     18      14.3051      0.00000
     19      15.5254      0.00000
     20      15.5751      0.00000
     21      16.2705      0.00000
     22      17.7449      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6128      2.00000
      2      -7.0885      2.00000
      3      -6.9816      2.00000
      4      -5.9086      2.00000
      5      -3.4193      2.00000
      6       0.5935      2.00000
      7       1.3082      2.00000
      8       1.7581      2.00000
      9       2.9571      2.00000
     10       3.5414      2.00000
     11       3.7891      2.00000
     12       4.6246      2.00000
     13       5.6421      2.00000
     14       6.2774      2.00000
     15      11.2954      0.25907
     16      11.9523      0.00000
     17      13.0543      0.00000
     18      15.7481      0.00000
     19      16.1407      0.00000
     20      16.7999      0.00000
     21      17.5889      0.00000
     22      18.2088      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7488      2.00000
      2      -7.7215      2.00000
      3      -4.9913      2.00000
      4      -4.8136      2.00000
      5      -2.0119      2.00000
      6      -0.2952      2.00000
      7       0.7484      2.00000
      8       0.7713      2.00000
      9       2.2690      2.00000
     10       2.5166      2.00000
     11       4.1336      2.00000
     12       4.8557      2.00000
     13       7.6632      2.00000
     14       7.8255      2.00000
     15       9.2534      2.00000
     16      10.5613      2.00000
     17      12.4748      0.00000
     18      14.0110      0.00000
     19      14.9073      0.00000
     20      16.5279      0.00000
     21      16.7168      0.00000
     22      17.8353      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7553      2.00000
      2      -8.4409      2.00000
      3      -3.9960      2.00000
      4      -2.5764      2.00000
      5      -2.3995      2.00000
      6      -1.3385      2.00000
      7      -0.3131      2.00000
      8       1.1392      2.00000
      9       1.4362      2.00000
     10       1.9450      2.00000
     11       2.0897      2.00000
     12       5.7733      2.00000
     13       8.9592      2.00000
     14       9.8347      2.00000
     15      10.4964      2.00000
     16      10.6791      2.00000
     17      12.2281      0.00000
     18      12.5138      0.00000
     19      13.9745      0.00000
     20      16.5558      0.00000
     21      17.1072      0.00000
     22      17.9907      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1603      2.00000
      2      -7.3118      2.00000
      3      -5.9536      2.00000
      4      -5.2691      2.00000
      5      -1.4376      2.00000
      6      -1.0936      2.00000
      7      -0.1753      2.00000
      8       0.2676      2.00000
      9       2.2894      2.00000
     10       2.3610      2.00000
     11       3.7718      2.00000
     12       4.3322      2.00000
     13       7.8841      2.00000
     14       9.4861      2.00000
     15      11.1543      1.61434
     16      13.8101      0.00000
     17      13.8247      0.00000
     18      13.9284      0.00000
     19      14.9984      0.00000
     20      15.2434      0.00000
     21      18.0304      0.00000
     22      18.1011      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3009      2.00000
      2      -8.1205      2.00000
      3      -7.9573      2.00000
      4      -6.2934      2.00000
      5      -1.4708      2.00000
      6      -0.2597      2.00000
      7       0.7894      2.00000
      8       2.8952      2.00000
      9       2.9277      2.00000
     10       3.1875      2.00000
     11       4.3031      2.00000
     12       4.4660      2.00000
     13       5.7772      2.00000
     14       6.9323      2.00000
     15       9.6899      2.00000
     16      11.3539      0.05059
     17      13.8354      0.00000
     18      14.5639      0.00000
     19      14.6907      0.00000
     20      16.3508      0.00000
     21      16.6222      0.00000
     22      17.6891      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0492      2.00000
      2      -8.7788      2.00000
      3      -5.4295      2.00000
      4      -5.3456      2.00000
      5      -0.5089      2.00000
      6       0.3510      2.00000
      7       0.9786      2.00000
      8       1.2998      2.00000
      9       1.5547      2.00000
     10       3.0307      2.00000
     11       4.7264      2.00000
     12       5.2438      2.00000
     13       6.3075      2.00000
     14       7.2491      2.00000
     15       9.4109      2.00000
     16      10.0658      2.00000
     17      12.1891      0.00000
     18      12.7301      0.00000
     19      12.9247      0.00000
     20      15.0215      0.00000
     21      18.9280      0.00000
     22      19.0735      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8390      2.00000
      2      -6.1304      2.00000
      3      -4.2611      2.00000
      4      -2.9598      2.00000
      5      -1.6334      2.00000
      6      -1.5361      2.00000
      7      -1.3164      2.00000
      8       0.4368      2.00000
      9       1.2905      2.00000
     10       2.1079      2.00000
     11       4.1251      2.00000
     12       6.0527      2.00000
     13       8.9117      2.00000
     14       9.5568      2.00000
     15      10.1323      2.00000
     16      10.4332      2.00000
     17      10.7812      2.00000
     18      11.3004      0.23057
     19      12.8933      0.00000
     20      15.2799      0.00000
     21      16.2781      0.00000
     22      19.1589      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9184      2.00000
      2      -6.7456      2.00000
      3      -6.2551      2.00000
      4      -4.2471      2.00000
      5      -1.3230      2.00000
      6      -0.9052      2.00000
      7      -0.4212      2.00000
      8       1.2930      2.00000
      9       1.3633      2.00000
     10       2.2381      2.00000
     11       4.9931      2.00000
     12       6.4061      2.00000
     13       8.4787      2.00000
     14       8.4795      2.00000
     15       8.8615      2.00000
     16      10.8365      2.00000
     17      11.9194      0.00000
     18      13.0162      0.00000
     19      13.3519      0.00000
     20      16.4152      0.00000
     21      17.4406      0.00000
     22      17.7245      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.6827      2.00000
      2      -8.7225      2.00000
      3      -6.4211      2.00000
      4      -5.5815      2.00000
      5      -1.4834      2.00000
      6      -0.0349      2.00000
      7       1.5020      2.00000
      8       3.0800      2.00000
      9       3.8669      2.00000
     10       4.2741      2.00000
     11       4.9056      2.00000
     12       5.0705      2.00000
     13       6.5395      2.00000
     14       6.7766      2.00000
     15       7.1268      2.00000
     16       7.3898      2.00000
     17      11.0585      1.97378
     18      13.4676      0.00000
     19      15.0045      0.00000
     20      15.8414      0.00000
     21      17.6108      0.00000
     22      18.3137      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4211      2.00000
      2      -6.1498      2.00000
      3      -5.8391      2.00000
      4      -5.4523      2.00000
      5      -1.3966      2.00000
      6       0.6927      2.00000
      7       1.0389      2.00000
      8       1.3791      2.00000
      9       2.7331      2.00000
     10       3.3987      2.00000
     11       3.4973      2.00000
     12       6.3124      2.00000
     13       7.3316      2.00000
     14       8.4254      2.00000
     15       8.5635      2.00000
     16       8.7700      2.00000
     17       9.8741      2.00000
     18      10.4917      2.00000
     19      11.6305      0.00000
     20      14.7439      0.00000
     21      18.9229      0.00000
     22      20.5292      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9084      2.00000
      2      -7.1592      2.00000
      3      -6.1372      2.00000
      4      -4.0649      2.00000
      5      -2.6785      2.00000
      6      -0.7015      2.00000
      7       0.8818      2.00000
      8       2.7020      2.00000
      9       3.0405      2.00000
     10       3.3972      2.00000
     11       3.4693      2.00000
     12       4.3520      2.00000
     13       6.5197      2.00000
     14       8.4642      2.00000
     15       9.2802      2.00000
     16      10.8853      2.00000
     17      11.3158      0.15652
     18      13.0755      0.00000
     19      13.5196      0.00000
     20      14.7661      0.00000
     21      16.0961      0.00000
     22      20.3241      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2547      2.00000
      2      -7.8706      2.00000
      3      -5.0774      2.00000
      4      -4.5160      2.00000
      5      -3.2786      2.00000
      6      -1.8332      2.00000
      7      -0.1492      2.00000
      8       1.8685      2.00000
      9       2.2286      2.00000
     10       3.2582      2.00000
     11       4.4319      2.00000
     12       4.7583      2.00000
     13       8.9299      2.00000
     14       9.8887      2.00000
     15      10.3216      2.00000
     16      11.4041      0.00768
     17      11.4739      0.00026
     18      13.6144      0.00000
     19      14.6546      0.00000
     20      14.6894      0.00000
     21      16.2298      0.00000
     22      19.5273      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8147      2.00000
      2      -8.4763      2.00000
      3      -8.2909      2.00000
      4      -2.6388      2.00000
      5      -2.5607      2.00000
      6      -0.4476      2.00000
      7       0.8409      2.00000
      8       0.9515      2.00000
      9       1.0702      2.00000
     10       2.2851      2.00000
     11       4.9266      2.00000
     12       6.8088      2.00000
     13       7.5244      2.00000
     14       8.6668      2.00000
     15       8.9832      2.00000
     16      10.0595      2.00000
     17      11.8290      0.00000
     18      15.0236      0.00000
     19      16.9016      0.00000
     20      17.2795      0.00000
     21      17.4171      0.00000
     22      17.4588      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2623      2.00000
      2      -8.6153      2.00000
      3      -6.1318      2.00000
      4      -4.1966      2.00000
      5      -1.2170      2.00000
      6      -0.9372      2.00000
      7       1.0862      2.00000
      8       2.8252      2.00000
      9       3.4907      2.00000
     10       3.8604      2.00000
     11       4.3830      2.00000
     12       4.6347      2.00000
     13       5.4354      2.00000
     14       5.8097      2.00000
     15       9.3961      2.00000
     16      10.1321      2.00000
     17      10.9923      1.99842
     18      13.9914      0.00000
     19      14.0211      0.00000
     20      14.7913      0.00000
     21      18.8912      0.00000
     22      19.3680      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9262      2.00000
      2      -7.5381      2.00000
      3      -5.7767      2.00000
      4      -5.6533      2.00000
      5      -3.6441      2.00000
      6      -0.7746      2.00000
      7      -0.2898      2.00000
      8       2.4372      2.00000
      9       2.7764      2.00000
     10       4.5540      2.00000
     11       4.6946      2.00000
     12       5.5475      2.00000
     13       7.8343      2.00000
     14       8.4452      2.00000
     15       8.9922      2.00000
     16      11.0059      1.99699
     17      11.7875      0.00000
     18      12.5735      0.00000
     19      15.2623      0.00000
     20      15.4879      0.00000
     21      16.7062      0.00000
     22      18.9174      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1591      2.00000
      2      -8.1684      2.00000
      3      -5.1585      2.00000
      4      -5.0126      2.00000
      5      -3.6089      2.00000
      6      -3.0589      2.00000
      7      -0.3300      2.00000
      8      -0.1370      2.00000
      9       1.8072      2.00000
     10       4.5125      2.00000
     11       4.7200      2.00000
     12       7.9040      2.00000
     13       9.6815      2.00000
     14      10.1990      2.00000
     15      10.7012      2.00000
     16      11.3974      0.01017
     17      11.5130      0.00003
     18      13.9417      0.00000
     19      15.3911      0.00000
     20      15.5120      0.00000
     21      16.3685      0.00000
     22      18.4250      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1683      2.00000
      2      -7.8726      2.00000
      3      -7.8130      2.00000
      4      -4.9305      2.00000
      5      -3.7199      2.00000
      6      -1.3995      2.00000
      7      -0.5587      2.00000
      8       1.0284      2.00000
      9       1.6294      2.00000
     10       4.3957      2.00000
     11       4.8640      2.00000
     12       6.8626      2.00000
     13       8.2951      2.00000
     14       9.0811      2.00000
     15      10.6647      2.00000
     16      11.7777      0.00000
     17      11.9213      0.00000
     18      15.4452      0.00000
     19      16.8696      0.00000
     20      16.9236      0.00000
     21      17.5498      0.00000
     22      18.4072      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5427      2.00000
      2      -7.4284      2.00000
      3      -6.8457      2.00000
      4      -6.0166      2.00000
      5      -3.0414      2.00000
      6      -1.1567      2.00000
      7       0.5972      2.00000
      8       3.4131      2.00000
      9       4.0616      2.00000
     10       4.7124      2.00000
     11       5.2119      2.00000
     12       5.2958      2.00000
     13       5.4594      2.00000
     14       7.0889      2.00000
     15       7.3610      2.00000
     16      10.4209      2.00000
     17      12.7151      0.00000
     18      14.8331      0.00000
     19      16.3664      0.00000
     20      16.9436      0.00000
     21      17.7327      0.00000
     22      18.7346      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5913      2.00000
      2      -8.1161      2.00000
      3      -7.1854      2.00000
      4      -3.7643      2.00000
      5      -2.2494      2.00000
      6      -0.7730      2.00000
      7      -0.0984      2.00000
      8       0.3820      2.00000
      9       1.7593      2.00000
     10       3.4534      2.00000
     11       4.4984      2.00000
     12       7.9234      2.00000
     13       8.0737      2.00000
     14       8.5848      2.00000
     15       9.3074      2.00000
     16      10.6125      2.00000
     17      10.8553      2.00000
     18      14.8058      0.00000
     19      15.1240      0.00000
     20      15.9239      0.00000
     21      17.8187      0.00000
     22      19.0122      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5649      2.00000
      2      -7.9085      2.00000
      3      -5.0809      2.00000
      4      -3.8910      2.00000
      5      -3.6435      2.00000
      6      -2.8450      2.00000
      7      -1.6661      2.00000
      8      -0.1394      2.00000
      9       1.9916      2.00000
     10       3.6485      2.00000
     11       3.6499      2.00000
     12       7.9425      2.00000
     13      10.3273      2.00000
     14      10.7970      2.00000
     15      11.2067      1.10112
     16      11.3041      0.21111
     17      12.6703      0.00000
     18      14.7942      0.00000
     19      16.3087      0.00000
     20      16.3416      0.00000
     21      17.8429      0.00000
     22      17.9879      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3681      2.00000
      2      -8.1231      2.00000
      3      -6.4246      2.00000
      4      -5.9550      2.00000
      5      -4.2737      2.00000
      6      -1.4583      2.00000
      7      -0.5975      2.00000
      8       2.0520      2.00000
      9       3.1559      2.00000
     10       3.3203      2.00000
     11       4.0287      2.00000
     12       8.2100      2.00000
     13       8.4415      2.00000
     14       9.3456      2.00000
     15       9.8311      2.00000
     16      10.2531      2.00000
     17      11.8219      0.00000
     18      14.8662      0.00000
     19      15.8088      0.00000
     20      16.0336      0.00000
     21      16.8250      0.00000
     22      19.6666      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3625      2.00000
      2      -8.1553      2.00000
      3      -7.8122      2.00000
      4      -6.2967      2.00000
      5      -3.1627      2.00000
      6       0.1871      2.00000
      7       2.8279      2.00000
      8       2.9895      2.00000
      9       3.0951      2.00000
     10       3.7928      2.00000
     11       4.7146      2.00000
     12       5.2227      2.00000
     13       5.7157      2.00000
     14       6.4797      2.00000
     15       9.0812      2.00000
     16       9.3863      2.00000
     17      13.5063      0.00000
     18      13.6040      0.00000
     19      14.2810      0.00000
     20      15.2488      0.00000
     21      17.3673      0.00000
     22      19.7654      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8006      2.00000
      2      -7.6966      2.00000
      3      -6.4653      2.00000
      4      -3.1921      2.00000
      5      -0.1238      2.00000
      6       0.0955      2.00000
      7       0.2334      2.00000
      8       0.7519      2.00000
      9       0.9101      2.00000
     10       1.6660      2.00000
     11       3.4443      2.00000
     12       5.5406      2.00000
     13       8.0082      2.00000
     14       9.5455      2.00000
     15      10.0144      2.00000
     16      11.0171      1.99500
     17      11.1151      1.84493
     18      11.9909      0.00000
     19      12.1117      0.00000
     20      16.3227      0.00000
     21      18.6127      0.00000
     22      20.7754      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4243      2.00000
      2      -7.7610      2.00000
      3      -5.2682      2.00000
      4      -4.2373      2.00000
      5      -1.8768      2.00000
      6      -1.0804      2.00000
      7      -0.2283      2.00000
      8       0.2716      2.00000
      9       0.4043      2.00000
     10       2.5960      2.00000
     11       3.2254      2.00000
     12       7.5685      2.00000
     13       8.4974      2.00000
     14      10.7481      2.00000
     15      10.7624      2.00000
     16      10.8744      2.00000
     17      12.3151      0.00000
     18      13.7583      0.00000
     19      14.6937      0.00000
     20      15.7512      0.00000
     21      17.0291      0.00000
     22      18.8801      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8159      2.00000
      2      -8.8071      2.00000
      3      -7.6192      2.00000
      4      -4.2529      2.00000
      5      -1.4429      2.00000
      6      -1.3459      2.00000
      7       0.7571      2.00000
      8       1.8354      2.00000
      9       2.1849      2.00000
     10       2.8999      2.00000
     11       4.4796      2.00000
     12       5.3913      2.00000
     13       7.8934      2.00000
     14       8.7897      2.00000
     15       9.1299      2.00000
     16      10.1664      2.00000
     17      12.4154      0.00000
     18      12.7389      0.00000
     19      15.7632      0.00000
     20      15.9608      0.00000
     21      16.8520      0.00000
     22      19.7512      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8584      2.00000
      2      -8.8776      2.00000
      3      -6.1992      2.00000
      4      -5.5215      2.00000
      5      -0.5191      2.00000
      6       0.9595      2.00000
      7       1.7592      2.00000
      8       2.0532      2.00000
      9       2.9728      2.00000
     10       3.6421      2.00000
     11       4.4014      2.00000
     12       4.9528      2.00000
     13       5.5132      2.00000
     14       6.6101      2.00000
     15       6.9708      2.00000
     16      10.7935      2.00000
     17      11.2326      0.81086
     18      12.8418      0.00000
     19      13.4509      0.00000
     20      13.9093      0.00000
     21      18.8906      0.00000
     22      21.8295      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
  9.416  12.503  -0.000   0.000   0.001   0.001  -0.004  -0.001
 12.503  16.600  -0.000   0.001   0.001   0.001  -0.005  -0.002
 -0.000  -0.000  -3.630   0.002  -0.004   7.101  -0.005   0.005
  0.000   0.001   0.002  -3.635   0.002  -0.005   7.108  -0.005
  0.001   0.001  -0.004   0.002  -3.625   0.005  -0.005   7.094
  0.001   0.001   7.101  -0.005   0.005 -15.984   0.011  -0.007
 -0.004  -0.005  -0.005   7.108  -0.005   0.011 -15.992   0.010
 -0.001  -0.002   0.005  -0.005   7.094  -0.007   0.010 -15.975
 total augmentation occupancy for first ion, spin component:           1
  8.495  -3.923  -0.029   0.611  -0.046  -0.009   0.101  -0.009
 -3.923   1.942   0.020  -0.358   0.018   0.007  -0.055   0.006
 -0.029   0.020   1.634   0.094   0.195   0.138  -0.009   0.035
  0.611  -0.358   0.094   1.909   0.013  -0.009   0.175  -0.013
 -0.046   0.018   0.195   0.013   1.383   0.035  -0.013   0.095
 -0.009   0.007   0.138  -0.009   0.035   0.015  -0.001   0.005
  0.101  -0.055  -0.009   0.175  -0.013  -0.001   0.019  -0.002
 -0.009   0.006   0.035  -0.013   0.095   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1360: real time    0.1360
    STRESS:  cpu time    0.3337: real time    0.3337
    FORCOR:  cpu time    0.0287: real time    0.0287
    FORHAR:  cpu time    0.0069: real time    0.0069
    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   123.33301   123.33301   123.33301
  Ewald    -717.95144  -414.11826  -258.38349   231.64085    14.48566   -49.11235
  Hartree   -12.11704    54.46891    74.79739    50.14253    11.61478    -6.93780
  E(xc)    -124.49939  -123.46836  -123.24270     0.73366    -0.23368    -0.34793
  Local     225.07647  -112.50045  -263.30942  -257.22944   -24.82862    49.70052
  n-local   -29.24507   -29.10569   -30.64597     0.94868    -7.98846    -4.72483
  augment    -3.07636    -3.22588    -3.43292    -0.10851     0.02229     0.04934
  Kinetic   565.71711   530.31631   510.75114   -31.69455    58.61459    38.72319
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.23728    25.69959    29.86704    -5.56678    51.68656    27.35014
  in kB    1023.72553   965.93061  1122.56612  -209.22982  1942.66256  1027.96747
  external pressure =     1037.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.510E+01 -.875E+01 0.492E+02   0.468E+01 0.890E+01 -.506E+02   0.390E+00 -.505E+00 0.169E+01   -.113E-03 -.229E-03 -.152E-03
   0.510E+01 0.875E+01 -.492E+02   -.468E+01 -.890E+01 0.506E+02   -.390E+00 0.505E+00 -.169E+01   0.113E-03 0.229E-03 0.152E-03
   -.510E+01 -.875E+01 0.492E+02   0.468E+01 0.890E+01 -.506E+02   0.390E+00 -.505E+00 0.169E+01   -.113E-03 -.229E-03 -.152E-03
   0.510E+01 0.875E+01 -.492E+02   -.468E+01 -.890E+01 0.506E+02   -.390E+00 0.505E+00 -.169E+01   0.113E-03 0.229E-03 0.152E-03
   -.510E+01 -.875E+01 0.492E+02   0.468E+01 0.890E+01 -.506E+02   0.390E+00 -.505E+00 0.169E+01   -.113E-03 -.229E-03 -.152E-03
   0.510E+01 0.875E+01 -.492E+02   -.468E+01 -.890E+01 0.506E+02   -.390E+00 0.505E+00 -.169E+01   0.113E-03 0.229E-03 0.152E-03
   -.510E+01 -.875E+01 0.492E+02   0.468E+01 0.890E+01 -.506E+02   0.390E+00 -.505E+00 0.169E+01   -.113E-03 -.229E-03 -.152E-03
   0.510E+01 0.875E+01 -.492E+02   -.468E+01 -.890E+01 0.506E+02   -.390E+00 0.505E+00 -.169E+01   0.113E-03 0.229E-03 0.152E-03
 -----------------------------------------------------------------------------------------------
   0.263E-11 -.203E-12 0.652E-12   -.533E-14 -.355E-14 0.213E-13   -.555E-16 0.000E+00 0.133E-14   -.150E-13 0.548E-14 -.134E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38031     -1.07970      1.46456        -0.028656     -0.355222      0.240992
      2.45540     -0.77376      2.74542         0.028656      0.355222     -0.240992
      2.88592     -0.50846     -0.90302        -0.028656     -0.355222      0.240992
      2.96101     -0.20253      0.37783         0.028656      0.355222     -0.240992
      1.62349     -2.63203      0.36593        -0.028656     -0.355222      0.240992
      1.69858     -2.32610      1.64678         0.028656      0.355222     -0.240992
      4.16387     -2.40974      1.06883        -0.028656     -0.355222      0.240992
      4.23896     -2.10381      2.34968         0.028656      0.355222     -0.240992
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.61431258 eV

  energy  without entropy=      -54.60419571  energy(sigma->0) =      -54.60925414
 
 d Force = 0.8863835E-02[ 0.828E-02, 0.945E-02]  d Energy = 0.8876778E-02-0.129E-04
 d Force =-0.5872354E+00[-0.593E+00,-0.581E+00]  d Ewald  =-0.5872414E+00 0.596E-05


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


    POTLOK:  cpu time    0.0297: real time    0.0297


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.008877  1 .order   -0.008864   -0.009445   -0.008282
  (g-gl).g = 0.469E-01      g.g   = 0.934E-01  gl.gl    = 0.104E+01
 g(Force)  = 0.934E-01   g(Stress)= 0.000E+00 ortho     =-0.119E-01
 gamma     =   0.04534
 trial     =   0.10171
 opt step  =   0.40682  (harmonic =   0.82607) maximal distance =0.00873944
 next E    =   -54.643794   (d E  =  -0.03836)


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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0282: real time    0.0282
     LOOP+:  cpu time    3.3958: real time    3.3958


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0275: real time    0.0275
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.6368: real time    0.6368
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7288: real time    0.7288

 eigenvalue-minimisations  :  1498
 total energy-change (2. order) :-0.2508357E-01  (-0.1128102E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8048658 magnetization 

 Broyden mixing:
  rms(total) = 0.48680E-01    rms(broyden)= 0.48674E-01
  rms(prec ) = 0.11344E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1388.61672054
  -Hartree energ DENC   =      -118.03349181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.00482844
  PAW double counting   =      3570.69853200    -3576.38252617
  entropy T*S    EENTRO =        -0.00999101
  eigenvalues    EBANDS =        42.16465933
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.63939593 eV

  energy without entropy =      -54.62940492  energy(sigma->0) =      -54.63440043


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5981: real time    0.5981
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0427: real time    0.0518
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6737: real time    0.6829

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) : 0.3883292E-02  (-0.1888537E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8041983 magnetization 

 Broyden mixing:
  rms(total) = 0.24942E-01    rms(broyden)= 0.24941E-01
  rms(prec ) = 0.54545E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8301
  1.8301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1388.61672054
  -Hartree energ DENC   =      -118.61976794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.04647526
  PAW double counting   =      3580.20385551    -3585.89834302
  entropy T*S    EENTRO =        -0.01005043
  eigenvalues    EBANDS =        42.72372469
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.63551264 eV

  energy without entropy =      -54.62546221  energy(sigma->0) =      -54.63048743


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0215: real time    0.0215
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4704: real time    0.4704
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5371: real time    0.5371

 eigenvalue-minimisations  :  1546
 total energy-change (2. order) : 0.1330608E-02  (-0.3892134E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8032161 magnetization 

 Broyden mixing:
  rms(total) = 0.44357E-02    rms(broyden)= 0.44355E-02
  rms(prec ) = 0.79446E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5396
  1.3891  1.6901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1388.61672054
  -Hartree energ DENC   =      -119.07408272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.07853106
  PAW double counting   =      3596.41142129    -3602.11400112
  entropy T*S    EENTRO =        -0.01007404
  eigenvalues    EBANDS =        43.15543022
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.63418203 eV

  energy without entropy =      -54.62410799  energy(sigma->0) =      -54.62914501


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4800: real time    0.4800
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5462: real time    0.5462

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.1518970E-04  (-0.3964233E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8032897 magnetization 

 Broyden mixing:
  rms(total) = 0.27928E-02    rms(broyden)= 0.27928E-02
  rms(prec ) = 0.37442E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8352
  2.7418  1.1390  1.6247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1388.61672054
  -Hartree energ DENC   =      -118.99154841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.07264524
  PAW double counting   =      3599.27521909    -3604.97585665
  entropy T*S    EENTRO =        -0.01007620
  eigenvalues    EBANDS =        43.07682643
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.63419722 eV

  energy without entropy =      -54.62412102  energy(sigma->0) =      -54.62915912


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5260: real time    0.5260
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5496: real time    0.5496

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1451194E-06  (-0.9585533E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8032897 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1388.61672054
  -Hartree energ DENC   =      -118.98760010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.07239370
  PAW double counting   =      3603.67143697    -3609.37157071
  entropy T*S    EENTRO =        -0.01007762
  eigenvalues    EBANDS =        43.07262711
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.63419736 eV

  energy without entropy =      -54.62411975  energy(sigma->0) =      -54.62915856


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8502       2 -44.8502       3 -44.8502       4 -44.8502       5 -44.8502
       6 -44.8502       7 -44.8502       8 -44.8502
 
 
 
 E-fermi :  11.1812     XC(G=0): -13.6408     alpha+bet :-18.8091

 Fermi energy:        11.1812018026

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7750      2.00000
      2      -6.1221      2.00000
      3      -3.7999      2.00000
      4      -3.6751      2.00000
      5      -2.8762      2.00000
      6      -1.8097      2.00000
      7      -1.4318      2.00000
      8       0.6630      2.00000
      9       3.3373      2.00000
     10       4.0258      2.00000
     11       4.7206      2.00000
     12       6.0606      2.00000
     13       7.2267      2.00000
     14       8.7430      2.00000
     15       9.8691      2.00000
     16       9.9048      2.00000
     17      11.0004      1.98944
     18      11.3798      0.00498
     19      11.6936      0.00000
     20      13.5402      0.00000
     21      16.8250      0.00000
     22      18.6648      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5677      2.00000
      2      -7.4877      2.00000
      3      -6.5546      2.00000
      4      -3.5801      2.00000
      5      -3.4528      2.00000
      6      -0.0357      2.00000
      7       0.4214      2.00000
      8       1.2354      2.00000
      9       3.9175      2.00000
     10       4.3140      2.00000
     11       4.9353      2.00000
     12       5.2413      2.00000
     13       6.5010      2.00000
     14       7.6175      2.00000
     15       9.1946      2.00000
     16       9.4165      2.00000
     17      11.8586      0.00000
     18      12.2575      0.00000
     19      13.4035      0.00000
     20      15.3816      0.00000
     21      16.0050      0.00000
     22      19.1587      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2150      2.00000
      2      -8.1785      2.00000
      3      -6.4523      2.00000
      4      -4.3543      2.00000
      5      -2.7790      2.00000
      6      -0.8716      2.00000
      7       3.0607      2.00000
      8       3.6167      2.00000
      9       3.8603      2.00000
     10       3.8894      2.00000
     11       4.0876      2.00000
     12       4.6045      2.00000
     13       4.8714      2.00000
     14       5.4602      2.00000
     15       8.7150      2.00000
     16      10.2331      2.00000
     17      10.2800      2.00000
     18      15.0674      0.00000
     19      16.1619      0.00000
     20      16.2217      0.00000
     21      17.7493      0.00000
     22      18.5640      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6644      2.00000
      2      -5.5499      2.00000
      3      -5.2554      2.00000
      4      -5.0155      2.00000
      5      -1.9213      2.00000
      6      -0.9798      2.00000
      7       0.6650      2.00000
      8       0.8540      2.00000
      9       2.9520      2.00000
     10       3.4011      2.00000
     11       3.9704      2.00000
     12       4.9198      2.00000
     13       7.5898      2.00000
     14       8.2687      2.00000
     15       8.6658      2.00000
     16       9.5779      2.00000
     17      11.7296      0.00000
     18      12.5623      0.00000
     19      13.0693      0.00000
     20      14.3342      0.00000
     21      16.6608      0.00000
     22      19.0116      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5787      2.00000
      2      -8.6463      2.00000
      3      -3.7534      2.00000
      4      -2.8924      2.00000
      5      -2.6799      2.00000
      6      -2.0696      2.00000
      7      -1.1766      2.00000
      8       0.7658      2.00000
      9       3.3076      2.00000
     10       3.3423      2.00000
     11       4.1724      2.00000
     12       6.5155      2.00000
     13       7.1094      2.00000
     14       7.4865      2.00000
     15      10.0416      2.00000
     16      10.9896      1.99326
     17      11.7096      0.00000
     18      11.8505      0.00000
     19      14.8134      0.00000
     20      15.3472      0.00000
     21      16.8549      0.00000
     22      18.2997      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1950      2.00000
      2      -8.4262      2.00000
      3      -7.2132      2.00000
      4      -3.9308      2.00000
      5      -3.3026      2.00000
      6      -0.1281      2.00000
      7       1.3773      2.00000
      8       1.4179      2.00000
      9       2.2039      2.00000
     10       2.3335      2.00000
     11       3.8040      2.00000
     12       4.5947      2.00000
     13       7.3403      2.00000
     14       9.6921      2.00000
     15       9.8058      2.00000
     16      11.9212      0.00000
     17      12.2902      0.00000
     18      14.4373      0.00000
     19      15.4034      0.00000
     20      15.6268      0.00000
     21      16.1754      0.00000
     22      17.7417      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6213      2.00000
      2      -7.1256      2.00000
      3      -6.9867      2.00000
      4      -5.9181      2.00000
      5      -3.3406      2.00000
      6       0.5794      2.00000
      7       1.3664      2.00000
      8       1.8344      2.00000
      9       2.9313      2.00000
     10       3.4835      2.00000
     11       3.7385      2.00000
     12       4.6671      2.00000
     13       5.5727      2.00000
     14       6.2543      2.00000
     15      11.2958      0.10514
     16      12.0190      0.00000
     17      12.9847      0.00000
     18      15.8327      0.00000
     19      16.1409      0.00000
     20      16.8531      0.00000
     21      17.5916      0.00000
     22      18.1731      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7526      2.00000
      2      -7.7290      2.00000
      3      -5.0448      2.00000
      4      -4.8255      2.00000
      5      -1.9350      2.00000
      6      -0.2238      2.00000
      7       0.7173      2.00000
      8       0.7208      2.00000
      9       2.3660      2.00000
     10       2.4936      2.00000
     11       4.0759      2.00000
     12       4.9607      2.00000
     13       7.6202      2.00000
     14       7.7467      2.00000
     15       9.1626      2.00000
     16      10.6534      2.00000
     17      12.4951      0.00000
     18      14.0170      0.00000
     19      14.9041      0.00000
     20      16.4974      0.00000
     21      16.6680      0.00000
     22      17.9136      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7598      2.00000
      2      -8.4433      2.00000
      3      -4.0005      2.00000
      4      -2.6518      2.00000
      5      -2.4160      2.00000
      6      -1.4161      2.00000
      7      -0.2386      2.00000
      8       1.1859      2.00000
      9       1.5226      2.00000
     10       1.9511      2.00000
     11       2.1945      2.00000
     12       5.7782      2.00000
     13       8.9203      2.00000
     14       9.8435      2.00000
     15      10.3821      2.00000
     16      10.5603      2.00000
     17      12.2939      0.00000
     18      12.4662      0.00000
     19      14.0136      0.00000
     20      16.6097      0.00000
     21      17.1763      0.00000
     22      17.9326      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1686      2.00000
      2      -7.3133      2.00000
      3      -5.9784      2.00000
      4      -5.2816      2.00000
      5      -1.3706      2.00000
      6      -1.1309      2.00000
      7      -0.2016      2.00000
      8       0.3378      2.00000
      9       2.2061      2.00000
     10       2.4521      2.00000
     11       3.8039      2.00000
     12       4.3932      2.00000
     13       7.8037      2.00000
     14       9.3653      2.00000
     15      11.1274      1.55321
     16      13.8753      0.00000
     17      13.8931      0.00000
     18      13.9157      0.00000
     19      14.9057      0.00000
     20      15.3066      0.00000
     21      18.0237      0.00000
     22      18.1103      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3182      2.00000
      2      -8.1269      2.00000
      3      -7.9709      2.00000
      4      -6.2990      2.00000
      5      -1.4067      2.00000
      6      -0.1945      2.00000
      7       0.7684      2.00000
      8       2.8489      2.00000
      9       2.9950      2.00000
     10       3.2494      2.00000
     11       4.2498      2.00000
     12       4.4572      2.00000
     13       5.7040      2.00000
     14       6.8529      2.00000
     15       9.6308      2.00000
     16      11.3635      0.00994
     17      13.8851      0.00000
     18      14.5907      0.00000
     19      14.7848      0.00000
     20      16.3168      0.00000
     21      16.6598      0.00000
     22      17.7566      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0532      2.00000
      2      -8.7851      2.00000
      3      -5.4403      2.00000
      4      -5.3791      2.00000
      5      -0.4682      2.00000
      6       0.4286      2.00000
      7       0.8973      2.00000
      8       1.2954      2.00000
      9       1.6379      2.00000
     10       3.1018      2.00000
     11       4.7415      2.00000
     12       5.1935      2.00000
     13       6.2772      2.00000
     14       7.1720      2.00000
     15       9.4487      2.00000
     16       9.9418      2.00000
     17      12.2339      0.00000
     18      12.8179      0.00000
     19      12.8484      0.00000
     20      15.0681      0.00000
     21      18.8760      0.00000
     22      19.0964      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8416      2.00000
      2      -6.1406      2.00000
      3      -4.2745      2.00000
      4      -2.9804      2.00000
      5      -1.7330      2.00000
      6      -1.5838      2.00000
      7      -1.2447      2.00000
      8       0.5472      2.00000
      9       1.2423      2.00000
     10       2.2099      2.00000
     11       4.2201      2.00000
     12       6.0673      2.00000
     13       8.9877      2.00000
     14       9.5415      2.00000
     15      10.0477      2.00000
     16      10.3693      2.00000
     17      10.8311      2.00000
     18      11.1519      1.32108
     19      12.8601      0.00000
     20      15.1568      0.00000
     21      16.3013      0.00000
     22      19.2986      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9230      2.00000
      2      -6.7575      2.00000
      3      -6.2669      2.00000
      4      -4.2893      2.00000
      5      -1.3313      2.00000
      6      -0.8287      2.00000
      7      -0.3684      2.00000
      8       1.2554      2.00000
      9       1.4491      2.00000
     10       2.1731      2.00000
     11       5.0697      2.00000
     12       6.4353      2.00000
     13       8.3843      2.00000
     14       8.4363      2.00000
     15       8.7927      2.00000
     16      10.7552      2.00000
     17      12.0019      0.00000
     18      12.9654      0.00000
     19      13.4370      0.00000
     20      16.4780      0.00000
     21      17.3627      0.00000
     22      17.7817      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.6885      2.00000
      2      -8.7328      2.00000
      3      -6.4347      2.00000
      4      -5.6109      2.00000
      5      -1.4054      2.00000
      6       0.0334      2.00000
      7       1.5749      2.00000
      8       3.0328      2.00000
      9       3.8251      2.00000
     10       4.3479      2.00000
     11       4.8436      2.00000
     12       5.0009      2.00000
     13       6.4797      2.00000
     14       6.6825      2.00000
     15       7.1329      2.00000
     16       7.3868      2.00000
     17      11.1924      0.87395
     18      13.5313      0.00000
     19      14.9457      0.00000
     20      15.8256      0.00000
     21      17.6808      0.00000
     22      18.2719      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4240      2.00000
      2      -6.1658      2.00000
      3      -5.8543      2.00000
      4      -5.4734      2.00000
      5      -1.3191      2.00000
      6       0.6433      2.00000
      7       0.9902      2.00000
      8       1.4282      2.00000
      9       2.8173      2.00000
     10       3.4119      2.00000
     11       3.5146      2.00000
     12       6.3234      2.00000
     13       7.2691      2.00000
     14       8.4070      2.00000
     15       8.6745      2.00000
     16       8.7539      2.00000
     17       9.7362      2.00000
     18      10.5504      2.00000
     19      11.5832      0.00000
     20      14.6322      0.00000
     21      18.9548      0.00000
     22      20.6034      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9114      2.00000
      2      -7.1730      2.00000
      3      -6.1689      2.00000
      4      -4.0819      2.00000
      5      -2.5916      2.00000
      6      -0.7440      2.00000
      7       0.8907      2.00000
      8       2.6917      2.00000
      9       3.1435      2.00000
     10       3.3521      2.00000
     11       3.5050      2.00000
     12       4.3861      2.00000
     13       6.5093      2.00000
     14       8.3855      2.00000
     15       9.1523      2.00000
     16      10.9317      1.99958
     17      11.4037      0.00165
     18      13.0540      0.00000
     19      13.5306      0.00000
     20      14.6771      0.00000
     21      16.1160      0.00000
     22      20.5064      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2574      2.00000
      2      -7.8908      2.00000
      3      -5.0924      2.00000
      4      -4.5328      2.00000
      5      -3.2039      2.00000
      6      -1.8774      2.00000
      7      -0.2430      2.00000
      8       1.9808      2.00000
      9       2.3057      2.00000
     10       3.2681      2.00000
     11       4.5124      2.00000
     12       4.7237      2.00000
     13       8.9408      2.00000
     14       9.8333      2.00000
     15      10.2230      2.00000
     16      11.2455      0.36303
     17      11.5377      0.00000
     18      13.5804      0.00000
     19      14.7389      0.00000
     20      14.7409      0.00000
     21      16.1542      0.00000
     22      19.6641      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8280      2.00000
      2      -8.4810      2.00000
      3      -8.3009      2.00000
      4      -2.5963      2.00000
      5      -2.5729      2.00000
      6      -0.5066      2.00000
      7       0.8982      2.00000
      8       0.9421      2.00000
      9       1.0523      2.00000
     10       2.3812      2.00000
     11       5.0145      2.00000
     12       6.7214      2.00000
     13       7.4882      2.00000
     14       8.5806      2.00000
     15       8.8721      2.00000
     16      10.1755      2.00000
     17      11.8823      0.00000
     18      14.9254      0.00000
     19      16.9630      0.00000
     20      17.3175      0.00000
     21      17.4180      0.00000
     22      17.5350      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2678      2.00000
      2      -8.6271      2.00000
      3      -6.1418      2.00000
      4      -4.2375      2.00000
      5      -1.1303      2.00000
      6      -0.8779      2.00000
      7       1.0712      2.00000
      8       2.8988      2.00000
      9       3.5304      2.00000
     10       3.8211      2.00000
     11       4.3310      2.00000
     12       4.5603      2.00000
     13       5.3570      2.00000
     14       5.7908      2.00000
     15       9.4983      2.00000
     16      10.1331      2.00000
     17      10.9739      1.99664
     18      13.9584      0.00000
     19      14.0286      0.00000
     20      14.8265      0.00000
     21      18.9298      0.00000
     22      19.4636      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9286      2.00000
      2      -7.5656      2.00000
      3      -5.7876      2.00000
      4      -5.6785      2.00000
      5      -3.5680      2.00000
      6      -0.8214      2.00000
      7      -0.2446      2.00000
      8       2.4068      2.00000
      9       2.7616      2.00000
     10       4.5849      2.00000
     11       4.8309      2.00000
     12       5.5982      2.00000
     13       7.7685      2.00000
     14       8.3265      2.00000
     15       8.9030      2.00000
     16      11.0227      1.97500
     17      11.7669      0.00000
     18      12.6887      0.00000
     19      15.1335      0.00000
     20      15.5216      0.00000
     21      16.6926      0.00000
     22      19.0567      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1596      2.00000
      2      -8.2062      2.00000
      3      -5.0729      2.00000
      4      -5.0203      2.00000
      5      -3.6531      2.00000
      6      -3.0829      2.00000
      7      -0.3481      2.00000
      8      -0.2123      2.00000
      9       1.9018      2.00000
     10       4.5883      2.00000
     11       4.8686      2.00000
     12       7.8954      2.00000
     13       9.6237      2.00000
     14      10.1063      2.00000
     15      10.7363      2.00000
     16      11.3409      0.02390
     17      11.4035      0.00167
     18      13.9904      0.00000
     19      15.2344      0.00000
     20      15.6128      0.00000
     21      16.2896      0.00000
     22      18.5090      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2045      2.00000
      2      -7.8837      2.00000
      3      -7.8134      2.00000
      4      -4.8490      2.00000
      5      -3.7449      2.00000
      6      -1.4180      2.00000
      7      -0.6036      2.00000
      8       0.9966      2.00000
      9       1.6834      2.00000
     10       4.4790      2.00000
     11       5.0055      2.00000
     12       6.8175      2.00000
     13       8.2185      2.00000
     14       8.9454      2.00000
     15      10.7209      2.00000
     16      11.8163      0.00000
     17      11.8657      0.00000
     18      15.5059      0.00000
     19      16.7827      0.00000
     20      16.9315      0.00000
     21      17.4432      0.00000
     22      18.3586      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5485      2.00000
      2      -7.4561      2.00000
      3      -6.8509      2.00000
      4      -6.0392      2.00000
      5      -2.9731      2.00000
      6      -1.0900      2.00000
      7       0.5816      2.00000
      8       3.3821      2.00000
      9       4.0061      2.00000
     10       4.7767      2.00000
     11       5.2355      2.00000
     12       5.3067      2.00000
     13       5.4158      2.00000
     14       6.9880      2.00000
     15       7.3540      2.00000
     16      10.5382      2.00000
     17      12.6660      0.00000
     18      14.8713      0.00000
     19      16.2658      0.00000
     20      16.9217      0.00000
     21      17.7734      0.00000
     22      18.6838      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6013      2.00000
      2      -8.1182      2.00000
      3      -7.1950      2.00000
      4      -3.8159      2.00000
      5      -2.1866      2.00000
      6      -0.7138      2.00000
      7      -0.1539      2.00000
      8       0.3589      2.00000
      9       1.7546      2.00000
     10       3.5624      2.00000
     11       4.5804      2.00000
     12       7.8247      2.00000
     13       8.0809      2.00000
     14       8.5814      2.00000
     15       9.2226      2.00000
     16      10.5859      2.00000
     17      10.7893      2.00000
     18      14.8214      0.00000
     19      15.1748      0.00000
     20      15.9944      0.00000
     21      17.8830      0.00000
     22      18.8844      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5796      2.00000
      2      -7.9074      2.00000
      3      -5.0848      2.00000
      4      -3.8256      2.00000
      5      -3.6950      2.00000
      6      -2.8659      2.00000
      7      -1.6884      2.00000
      8      -0.2309      2.00000
      9       2.1055      2.00000
     10       3.7255      2.00000
     11       3.7681      2.00000
     12       7.9620      2.00000
     13      10.2332      2.00000
     14      10.7388      2.00000
     15      11.0521      1.93211
     16      11.2598      0.26614
     17      12.7488      0.00000
     18      14.8632      0.00000
     19      16.1816      0.00000
     20      16.3568      0.00000
     21      17.6998      0.00000
     22      18.0551      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3954      2.00000
      2      -8.1241      2.00000
      3      -6.4383      2.00000
      4      -5.9693      2.00000
      5      -4.1994      2.00000
      6      -1.4997      2.00000
      7      -0.6168      2.00000
      8       2.0339      2.00000
      9       3.2334      2.00000
     10       3.3453      2.00000
     11       4.1475      2.00000
     12       8.1990      2.00000
     13       8.3648      2.00000
     14       9.2101      2.00000
     15       9.8202      2.00000
     16      10.2209      2.00000
     17      11.8257      0.00000
     18      14.9150      0.00000
     19      15.7582      0.00000
     20      16.0465      0.00000
     21      16.8673      0.00000
     22      19.6786      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3727      2.00000
      2      -8.1604      2.00000
      3      -7.8197      2.00000
      4      -6.3423      2.00000
      5      -3.0764      2.00000
      6       0.2463      2.00000
      7       2.8181      2.00000
      8       2.9280      2.00000
      9       3.1784      2.00000
     10       3.7841      2.00000
     11       4.6986      2.00000
     12       5.1704      2.00000
     13       5.7453      2.00000
     14       6.4140      2.00000
     15       9.0524      2.00000
     16       9.3304      2.00000
     17      13.5641      0.00000
     18      13.6314      0.00000
     19      14.2654      0.00000
     20      15.2991      0.00000
     21      17.4224      0.00000
     22      19.8733      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8053      2.00000
      2      -7.7068      2.00000
      3      -6.4720      2.00000
      4      -3.2286      2.00000
      5      -0.1593      2.00000
      6       0.0984      2.00000
      7       0.3069      2.00000
      8       0.7978      2.00000
      9       0.8501      2.00000
     10       1.7555      2.00000
     11       3.5174      2.00000
     12       5.5147      2.00000
     13       7.9242      2.00000
     14       9.4243      2.00000
     15       9.9991      2.00000
     16      11.0421      1.95079
     17      11.1265      1.56109
     18      11.9964      0.00000
     19      12.1812      0.00000
     20      16.2844      0.00000
     21      18.5956      0.00000
     22      20.8470      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4302      2.00000
      2      -7.7659      2.00000
      3      -5.2804      2.00000
      4      -4.2545      2.00000
      5      -1.9368      2.00000
      6      -1.0102      2.00000
      7      -0.2966      2.00000
      8       0.3513      2.00000
      9       0.3808      2.00000
     10       2.6814      2.00000
     11       3.3223      2.00000
     12       7.5500      2.00000
     13       8.5089      2.00000
     14      10.6230      2.00000
     15      10.7274      2.00000
     16      10.7527      2.00000
     17      12.3324      0.00000
     18      13.7100      0.00000
     19      14.7759      0.00000
     20      15.8108      0.00000
     21      17.0787      0.00000
     22      18.8619      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8210      2.00000
      2      -8.8181      2.00000
      3      -7.6300      2.00000
      4      -4.2719      2.00000
      5      -1.4893      2.00000
      6      -1.2764      2.00000
      7       0.8326      2.00000
      8       1.9172      2.00000
      9       2.1353      2.00000
     10       2.8826      2.00000
     11       4.5440      2.00000
     12       5.3720      2.00000
     13       7.8356      2.00000
     14       8.7012      2.00000
     15       9.0087      2.00000
     16      10.1859      2.00000
     17      12.4992      0.00000
     18      12.7154      0.00000
     19      15.7735      0.00000
     20      16.0043      0.00000
     21      16.9119      0.00000
     22      19.8074      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8649      2.00000
      2      -8.8844      2.00000
      3      -6.2212      2.00000
      4      -5.5349      2.00000
      5      -0.4483      2.00000
      6       1.0201      2.00000
      7       1.8204      2.00000
      8       2.1183      2.00000
      9       2.9366      2.00000
     10       3.6015      2.00000
     11       4.3970      2.00000
     12       4.8840      2.00000
     13       5.4291      2.00000
     14       6.5297      2.00000
     15       6.9626      2.00000
     16      10.7854      2.00000
     17      11.3061      0.07739
     18      12.8844      0.00000
     19      13.4862      0.00000
     20      13.9116      0.00000
     21      18.9180      0.00000
     22      21.8873      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
  9.414  12.501  -0.000   0.000   0.000   0.001  -0.004  -0.001
 12.501  16.598  -0.000   0.000   0.001   0.001  -0.005  -0.001
 -0.000  -0.000  -3.628   0.002  -0.003   7.097  -0.005   0.005
  0.000   0.000   0.002  -3.633   0.002  -0.005   7.103  -0.005
  0.000   0.001  -0.003   0.002  -3.624   0.005  -0.005   7.091
  0.001   0.001   7.097  -0.005   0.005 -15.975   0.012  -0.006
 -0.004  -0.005  -0.005   7.103  -0.005   0.012 -15.983   0.010
 -0.001  -0.001   0.005  -0.005   7.091  -0.006   0.010 -15.967
 total augmentation occupancy for first ion, spin component:           1
  8.552  -3.956  -0.051   0.636  -0.074  -0.013   0.105  -0.014
 -3.956   1.961   0.031  -0.371   0.035   0.008  -0.057   0.008
 -0.051   0.031   1.655   0.112   0.209   0.140  -0.007   0.036
  0.636  -0.371   0.112   1.911   0.019  -0.007   0.174  -0.012
 -0.074   0.035   0.209   0.019   1.382   0.036  -0.012   0.096
 -0.013   0.008   0.140  -0.007   0.036   0.015  -0.001   0.005
  0.105  -0.057  -0.007   0.174  -0.012  -0.001   0.019  -0.002
 -0.014   0.008   0.036  -0.012   0.096   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0529: real time    0.0529
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1309: real time    0.1309
    STRESS:  cpu time    0.3229: real time    0.3229
    FORCOR:  cpu time    0.0290: real time    0.0290
    FORHAR:  cpu time    0.0069: real time    0.0069
    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   123.33301   123.33301   123.33301
  Ewald    -715.76652  -409.08408  -263.76829   233.92254    22.32523   -46.06072
  Hartree   -11.23271    55.88203    74.33923    50.73362    13.38145    -6.26269
  E(xc)    -124.62748  -123.59426  -123.38820     0.73907    -0.22065    -0.34280
  Local     223.19209  -118.54800  -258.45621  -260.59909   -33.95907    46.25876
  n-local   -29.09799   -29.57222   -31.06741     0.56504    -8.29194    -4.74184
  augment    -3.11110    -3.25482    -3.45515    -0.10521     0.01981     0.04787
  Kinetic   564.95253   532.19110   512.51636   -29.73654    59.60223    38.84861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.64182    27.35276    30.05334    -4.48056    52.85707    27.74720
  in kB    1038.93020  1028.06558  1129.56827  -168.40394  1986.65657  1042.89089
  external pressure =     1065.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.678E+01 -.100E+02 0.510E+02   0.649E+01 0.102E+02 -.525E+02   0.311E+00 -.378E+00 0.164E+01   -.657E-03 -.139E-02 0.202E-03
   0.678E+01 0.100E+02 -.510E+02   -.649E+01 -.102E+02 0.525E+02   -.311E+00 0.378E+00 -.164E+01   0.657E-03 0.139E-02 -.202E-03
   -.678E+01 -.100E+02 0.510E+02   0.649E+01 0.102E+02 -.525E+02   0.311E+00 -.378E+00 0.164E+01   -.657E-03 -.139E-02 0.202E-03
   0.678E+01 0.100E+02 -.510E+02   -.649E+01 -.102E+02 0.525E+02   -.311E+00 0.378E+00 -.164E+01   0.657E-03 0.139E-02 -.202E-03
   -.678E+01 -.100E+02 0.510E+02   0.649E+01 0.102E+02 -.525E+02   0.311E+00 -.378E+00 0.164E+01   -.657E-03 -.139E-02 0.202E-03
   0.678E+01 0.100E+02 -.510E+02   -.649E+01 -.102E+02 0.525E+02   -.311E+00 0.378E+00 -.164E+01   0.657E-03 0.139E-02 -.202E-03
   -.678E+01 -.100E+02 0.510E+02   0.649E+01 0.102E+02 -.525E+02   0.311E+00 -.378E+00 0.164E+01   -.657E-03 -.139E-02 0.202E-03
   0.678E+01 0.100E+02 -.510E+02   -.649E+01 -.102E+02 0.525E+02   -.311E+00 0.378E+00 -.164E+01   0.657E-03 0.139E-02 -.202E-03
 -----------------------------------------------------------------------------------------------
   -.376E-11 0.200E-11 -.170E-12   -.142E-13 0.533E-14 0.213E-13   0.555E-16 -.278E-15 -.666E-15   0.274E-13 -.121E-13 -.856E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38088     -1.08625      1.46786         0.015938     -0.199495      0.197693
      2.45483     -0.76721      2.74212        -0.015938      0.199495     -0.197693
      2.88649     -0.51501     -0.89973         0.015938     -0.199495      0.197693
      2.96044     -0.19597      0.37454        -0.015938      0.199495     -0.197693
      1.62406     -2.63859      0.36923         0.015938     -0.199495      0.197693
      1.69801     -2.31954      1.64349        -0.015938      0.199495     -0.197693
      4.16444     -2.41629      1.07212         0.015938     -0.199495      0.197693
      4.23839     -2.09725      2.34638        -0.015938      0.199495     -0.197693
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.63419736 eV

  energy  without entropy=      -54.62411975  energy(sigma->0) =      -54.62915856
 
 d Force = 0.2029569E-01[ 0.157E-01, 0.248E-01]  d Energy = 0.1988479E-01 0.411E-03
 d Force =-0.1834151E+01[-0.189E+01,-0.178E+01]  d Ewald  =-0.1834313E+01 0.162E-03


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


    POTLOK:  cpu time    0.0300: real time    0.0300


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




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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0299: real time    0.0299
     LOOP+:  cpu time    3.6524: real time    3.6616


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0274: real time    0.0274
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.6193: real time    0.6193
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7092: real time    0.7092

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2355758E-01  (-0.4544274E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8167133 magnetization 

 Broyden mixing:
  rms(total) = 0.91158E-01    rms(broyden)= 0.91145E-01
  rms(prec ) = 0.20220E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.62794679
  -Hartree energ DENC   =      -120.86002869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.16705793
  PAW double counting   =      3603.62456068    -3609.32476182
  entropy T*S    EENTRO =        -0.01063847
  eigenvalues    EBANDS =        40.83868854
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.65775480 eV

  energy without entropy =      -54.64711633  energy(sigma->0) =      -54.65243557


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7014: real time    0.7014
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0449: real time    0.0449
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7789: real time    0.7789

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) : 0.1098230E-01  (-0.7145285E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8157480 magnetization 

 Broyden mixing:
  rms(total) = 0.51733E-01    rms(broyden)= 0.51732E-01
  rms(prec ) = 0.10835E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0565
  2.0565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.62794679
  -Hartree energ DENC   =      -121.89481856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.24074244
  PAW double counting   =      3625.60703113    -3631.32697263
  entropy T*S    EENTRO =        -0.01119814
  eigenvalues    EBANDS =        41.83107621
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64677250 eV

  energy without entropy =      -54.63557437  energy(sigma->0) =      -54.64117343


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0225: real time    0.0225
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4832: real time    0.4832
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5502: real time    0.5502

 eigenvalue-minimisations  :  1558
 total energy-change (2. order) : 0.5164507E-02  (-0.1681533E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8132082 magnetization 

 Broyden mixing:
  rms(total) = 0.85200E-02    rms(broyden)= 0.85197E-02
  rms(prec ) = 0.18974E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5538
  1.3435  1.7641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.62794679
  -Hartree energ DENC   =      -122.91026825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.31332789
  PAW double counting   =      3662.32397510    -3668.06416301
  entropy T*S    EENTRO =        -0.01184551
  eigenvalues    EBANDS =        42.79999875
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64160800 eV

  energy without entropy =      -54.62976249  energy(sigma->0) =      -54.63568524


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4987: real time    0.4987
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5644: real time    0.5644

 eigenvalue-minimisations  :  1666
 total energy-change (2. order) : 0.2630788E-04  (-0.1857551E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8135620 magnetization 

 Broyden mixing:
  rms(total) = 0.60883E-02    rms(broyden)= 0.60883E-02
  rms(prec ) = 0.88689E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8782
  2.8750  1.2061  1.5535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.62794679
  -Hartree energ DENC   =      -122.67055895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.29626978
  PAW double counting   =      3664.15856405    -3669.89330100
  entropy T*S    EENTRO =        -0.01177110
  eigenvalues    EBANDS =        42.57184851
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64158169 eV

  energy without entropy =      -54.62981059  energy(sigma->0) =      -54.63569614


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




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4933: real time    0.4933
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5590: real time    0.5590

 eigenvalue-minimisations  :  1642
 total energy-change (2. order) : 0.5130951E-05  (-0.6345945E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8135174 magnetization 

 Broyden mixing:
  rms(total) = 0.90917E-03    rms(broyden)= 0.90916E-03
  rms(prec ) = 0.19457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5699
  2.4370  1.5517  1.3296  0.9611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.62794679
  -Hartree energ DENC   =      -122.68802311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.29774407
  PAW double counting   =      3673.40708104    -3679.14137166
  entropy T*S    EENTRO =        -0.01181023
  eigenvalues    EBANDS =        42.58743630
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64157656 eV

  energy without entropy =      -54.62976632  energy(sigma->0) =      -54.63567144


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




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0282: real time    0.0282
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6142: real time    0.6142
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0574: real time    0.0663
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7039: real time    0.7128

 eigenvalue-minimisations  :  1668
 total energy-change (2. order) : 0.1742866E-05  (-0.6778952E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8135316 magnetization 

 Broyden mixing:
  rms(total) = 0.34710E-03    rms(broyden)= 0.34709E-03
  rms(prec ) = 0.58525E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7286
  2.6461  1.9939  1.9325  1.0352  1.0352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.62794679
  -Hartree energ DENC   =      -122.67986006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.29718482
  PAW double counting   =      3672.41331918    -3678.14758395
  entropy T*S    EENTRO =        -0.01180127
  eigenvalues    EBANDS =        42.57979943
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64157482 eV

  energy without entropy =      -54.62977355  energy(sigma->0) =      -54.63567418


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




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0292: real time    0.0292
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.4397: real time    0.4397
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4725: real time    0.4725

 eigenvalue-minimisations  :   830
 total energy-change (2. order) :-0.1142935E-06  (-0.3895600E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8135316 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1384.62794679
  -Hartree energ DENC   =      -122.68095937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.29732562
  PAW double counting   =      3672.41020940    -3678.14457089
  entropy T*S    EENTRO =        -0.01179899
  eigenvalues    EBANDS =        42.58085227
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64157493 eV

  energy without entropy =      -54.62977594  energy(sigma->0) =      -54.63567543


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8004       2 -44.8004       3 -44.8004       4 -44.8004       5 -44.8004
       6 -44.8004       7 -44.8004       8 -44.8004
 
 
 
 E-fermi :  11.0668     XC(G=0): -13.6231     alpha+bet :-18.8091

 Fermi energy:        11.0667523747

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7855      2.00000
      2      -6.1930      2.00000
      3      -3.8496      2.00000
      4      -3.7293      2.00000
      5      -2.6961      2.00000
      6      -1.8975      2.00000
      7      -1.6062      2.00000
      8       0.8543      2.00000
      9       3.1616      2.00000
     10       4.3017      2.00000
     11       4.8669      2.00000
     12       6.1080      2.00000
     13       7.1987      2.00000
     14       8.9695      2.00000
     15       9.6941      2.00000
     16       9.9749      2.00000
     17      10.9538      1.88994
     18      11.0401      1.29416
     19      11.5777      0.00000
     20      13.2252      0.00000
     21      16.8878      0.00000
     22      18.8165      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5810      2.00000
      2      -7.5220      2.00000
      3      -6.6417      2.00000
      4      -3.6505      2.00000
      5      -3.2706      2.00000
      6      -0.2183      2.00000
      7       0.6490      2.00000
      8       1.1151      2.00000
      9       4.0467      2.00000
     10       4.4799      2.00000
     11       5.0387      2.00000
     12       5.1124      2.00000
     13       6.4085      2.00000
     14       7.4505      2.00000
     15       9.1195      2.00000
     16       9.2838      2.00000
     17      11.9786      0.00000
     18      12.4800      0.00000
     19      13.2236      0.00000
     20      15.1550      0.00000
     21      16.1284      0.00000
     22      19.1141      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2351      2.00000
      2      -8.2006      2.00000
      3      -6.5340      2.00000
      4      -4.4266      2.00000
      5      -2.6203      2.00000
      6      -0.7135      2.00000
      7       3.0335      2.00000
      8       3.4903      2.00000
      9       3.7335      2.00000
     10       3.9677      2.00000
     11       4.0592      2.00000
     12       4.7305      2.00000
     13       4.8427      2.00000
     14       5.2523      2.00000
     15       8.6089      2.00000
     16      10.2569      2.00000
     17      10.4844      2.00000
     18      15.2250      0.00000
     19      16.0252      0.00000
     20      16.1593      0.00000
     21      17.8223      0.00000
     22      18.3149      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6771      2.00000
      2      -5.6196      2.00000
      3      -5.3175      2.00000
      4      -5.0567      2.00000
      5      -1.7562      2.00000
      6      -0.8926      2.00000
      7       0.6072      2.00000
      8       0.7466      2.00000
      9       2.7643      2.00000
     10       3.3654      2.00000
     11       4.2346      2.00000
     12       5.1227      2.00000
     13       7.6897      2.00000
     14       8.2612      2.00000
     15       8.4019      2.00000
     16       9.5444      2.00000
     17      11.8298      0.00000
     18      12.4363      0.00000
     19      13.0031      0.00000
     20      14.0720      0.00000
     21      16.7679      0.00000
     22      19.1242      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5894      2.00000
      2      -8.6763      2.00000
      3      -3.7944      2.00000
      4      -2.9503      2.00000
      5      -2.7845      2.00000
      6      -1.9314      2.00000
      7      -1.3793      2.00000
      8       1.0036      2.00000
      9       3.4724      2.00000
     10       3.4920      2.00000
     11       4.1878      2.00000
     12       6.3453      2.00000
     13       7.1321      2.00000
     14       7.4695      2.00000
     15       9.8322      2.00000
     16      10.6889      2.00000
     17      11.9064      0.00000
     18      11.9636      0.00000
     19      14.7099      0.00000
     20      15.1469      0.00000
     21      16.8395      0.00000
     22      18.3315      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2065      2.00000
      2      -8.4751      2.00000
      3      -7.2554      2.00000
      4      -3.9717      2.00000
      5      -3.1619      2.00000
      6      -0.2287      2.00000
      7       1.1873      2.00000
      8       1.3331      2.00000
      9       2.3523      2.00000
     10       2.5787      2.00000
     11       3.7559      2.00000
     12       4.8489      2.00000
     13       7.1865      2.00000
     14       9.5103      2.00000
     15       9.5193      2.00000
     16      12.0640      0.00000
     17      12.3783      0.00000
     18      14.6992      0.00000
     19      15.1454      0.00000
     20      15.7153      0.00000
     21      15.9392      0.00000
     22      17.7629      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6460      2.00000
      2      -7.2098      2.00000
      3      -7.0051      2.00000
      4      -5.9459      2.00000
      5      -3.1832      2.00000
      6       0.5427      2.00000
      7       1.4665      2.00000
      8       1.9827      2.00000
      9       2.8744      2.00000
     10       3.3576      2.00000
     11       3.6266      2.00000
     12       4.6823      2.00000
     13       5.4371      2.00000
     14       6.2730      2.00000
     15      11.2839      0.00213
     16      12.1587      0.00000
     17      12.8323      0.00000
     18      15.9948      0.00000
     19      16.1005      0.00000
     20      16.9203      0.00000
     21      17.5754      0.00000
     22      18.0831      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7674      2.00000
      2      -7.7526      2.00000
      3      -5.1606      2.00000
      4      -4.8588      2.00000
      5      -1.7917      2.00000
      6      -0.0839      2.00000
      7       0.5920      2.00000
      8       0.6673      2.00000
      9       2.4438      2.00000
     10       2.5584      2.00000
     11       3.9502      2.00000
     12       5.1760      2.00000
     13       7.4688      2.00000
     14       7.6286      2.00000
     15       8.9690      2.00000
     16      10.8440      1.99837
     17      12.5188      0.00000
     18      14.0078      0.00000
     19      14.8753      0.00000
     20      16.4350      0.00000
     21      16.5463      0.00000
     22      18.0414      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7761      2.00000
      2      -8.4560      2.00000
      3      -4.0166      2.00000
      4      -2.8171      2.00000
      5      -2.4552      2.00000
      6      -1.5868      2.00000
      7      -0.0918      2.00000
      8       1.2428      2.00000
      9       1.6999      2.00000
     10       1.9874      2.00000
     11       2.4084      2.00000
     12       5.7805      2.00000
     13       8.8331      2.00000
     14       9.8493      2.00000
     15      10.1397      2.00000
     16      10.3081      2.00000
     17      12.3595      0.00000
     18      12.4296      0.00000
     19      14.0637      0.00000
     20      16.6932      0.00000
     21      17.2790      0.00000
     22      17.8185      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1934      2.00000
      2      -7.3244      2.00000
      3      -6.0391      2.00000
      4      -5.3153      2.00000
      5      -1.2377      2.00000
      6      -1.2171      2.00000
      7      -0.2638      2.00000
      8       0.4818      2.00000
      9       2.0183      2.00000
     10       2.6297      2.00000
     11       3.8315      2.00000
     12       4.5597      2.00000
     13       7.6272      2.00000
     14       9.1206      2.00000
     15      11.0634      1.03789
     16      13.8772      0.00000
     17      13.9915      0.00000
     18      14.0129      0.00000
     19      14.7421      0.00000
     20      15.4020      0.00000
     21      17.9751      0.00000
     22      18.0931      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3621      2.00000
      2      -8.1473      2.00000
      3      -8.0075      2.00000
      4      -6.3187      2.00000
      5      -1.2792      2.00000
      6      -0.0662      2.00000
      7       0.7180      2.00000
      8       2.7465      2.00000
      9       3.1020      2.00000
     10       3.3478      2.00000
     11       4.1308      2.00000
     12       4.4339      2.00000
     13       5.5801      2.00000
     14       6.7115      2.00000
     15       9.4990      2.00000
     16      11.3720      0.00002
     17      13.9675      0.00000
     18      14.6311      0.00000
     19      14.9774      0.00000
     20      16.2374      0.00000
     21      16.6974      0.00000
     22      17.8706      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0684      2.00000
      2      -8.8061      2.00000
      3      -5.4709      2.00000
      4      -5.4569      2.00000
      5      -0.4021      2.00000
      6       0.5823      2.00000
      7       0.7165      2.00000
      8       1.2927      2.00000
      9       1.8000      2.00000
     10       3.2444      2.00000
     11       4.7757      2.00000
     12       5.0817      2.00000
     13       6.2067      2.00000
     14       7.0032      2.00000
     15       9.5181      2.00000
     16       9.6898      2.00000
     17      12.2999      0.00000
     18      12.6844      0.00000
     19      12.9971      0.00000
     20      15.1460      0.00000
     21      18.7514      0.00000
     22      19.1353      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8534      2.00000
      2      -6.1708      2.00000
      3      -4.3090      2.00000
      4      -3.0323      2.00000
      5      -1.9434      2.00000
      6      -1.6904      2.00000
      7      -1.1061      2.00000
      8       0.7722      2.00000
      9       1.1397      2.00000
     10       2.4115      2.00000
     11       4.4123      2.00000
     12       6.0909      2.00000
     13       9.1257      2.00000
     14       9.5042      2.00000
     15       9.8840      2.00000
     16      10.2332      2.00000
     17      10.8446      1.99832
     18      10.9125      1.97086
     19      12.7730      0.00000
     20      14.9058      0.00000
     21      16.3550      0.00000
     22      19.5641      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9396      2.00000
      2      -6.7895      2.00000
      3      -6.3001      2.00000
      4      -4.3841      2.00000
      5      -1.3854      2.00000
      6      -0.6782      2.00000
      7      -0.2325      2.00000
      8       1.1714      2.00000
      9       1.6184      2.00000
     10       2.0246      2.00000
     11       5.2181      2.00000
     12       6.5011      2.00000
     13       8.1850      2.00000
     14       8.2911      2.00000
     15       8.6906      2.00000
     16      10.5813      2.00000
     17      12.1755      0.00000
     18      12.8576      0.00000
     19      13.6052      0.00000
     20      16.5813      0.00000
     21      17.1987      0.00000
     22      17.8043      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7074      2.00000
      2      -8.7614      2.00000
      3      -6.4714      2.00000
      4      -5.6803      2.00000
      5      -1.2505      2.00000
      6       0.1633      2.00000
      7       1.7172      2.00000
      8       2.9297      2.00000
      9       3.7305      2.00000
     10       4.4563      2.00000
     11       4.7189      2.00000
     12       4.8476      2.00000
     13       6.3816      2.00000
     14       6.4878      2.00000
     15       7.1399      2.00000
     16       7.3843      2.00000
     17      11.4632      0.00000
     18      13.6554      0.00000
     19      14.8079      0.00000
     20      15.7875      0.00000
     21      17.7986      0.00000
     22      18.1506      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4367      2.00000
      2      -6.2078      2.00000
      3      -5.8939      2.00000
      4      -5.5253      2.00000
      5      -1.1647      2.00000
      6       0.4868      2.00000
      7       0.8816      2.00000
      8       1.5792      2.00000
      9       2.9841      2.00000
     10       3.2339      2.00000
     11       3.7424      2.00000
     12       6.3395      2.00000
     13       7.1259      2.00000
     14       8.3592      2.00000
     15       8.7139      2.00000
     16       8.9043      2.00000
     17       9.4603      2.00000
     18      10.6502      2.00000
     19      11.4819      0.00000
     20      14.3896      0.00000
     21      19.0160      0.00000
     22      20.6780      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9243      2.00000
      2      -7.2095      2.00000
      3      -6.2420      2.00000
      4      -4.1267      2.00000
      5      -2.4180      2.00000
      6      -0.8395      2.00000
      7       0.8693      2.00000
      8       2.7050      2.00000
      9       3.2510      2.00000
     10       3.3426      2.00000
     11       3.5495      2.00000
     12       4.4728      2.00000
     13       6.4805      2.00000
     14       8.2141      2.00000
     15       8.8965      2.00000
     16      11.0062      1.60847
     17      11.5847      0.00000
     18      12.9940      0.00000
     19      13.5515      0.00000
     20      14.4777      0.00000
     21      16.1503      0.00000
     22      20.8782      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2699      2.00000
      2      -7.9408      2.00000
      3      -5.1321      2.00000
      4      -4.5752      2.00000
      5      -3.0544      2.00000
      6      -1.9767      2.00000
      7      -0.4408      2.00000
      8       2.2099      2.00000
      9       2.4375      2.00000
     10       3.2993      2.00000
     11       4.6445      2.00000
     12       4.6738      2.00000
     13       8.9517      2.00000
     14       9.7126      2.00000
     15      10.0092      2.00000
     16      10.9194      1.96281
     17      11.6560      0.00000
     18      13.5136      0.00000
     19      14.8162      0.00000
     20      14.9195      0.00000
     21      15.9924      0.00000
     22      19.7268      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8637      2.00000
      2      -8.4980      2.00000
      3      -8.3290      2.00000
      4      -2.6765      2.00000
      5      -2.4425      2.00000
      6      -0.6414      2.00000
      7       0.7756      2.00000
      8       1.0085      2.00000
      9       1.1513      2.00000
     10       2.5711      2.00000
     11       5.1966      2.00000
     12       6.5429      2.00000
     13       7.4052      2.00000
     14       8.3966      2.00000
     15       8.6357      2.00000
     16      10.4076      2.00000
     17      11.9859      0.00000
     18      14.7141      0.00000
     19      17.0928      0.00000
     20      17.3529      0.00000
     21      17.3551      0.00000
     22      17.6907      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2858      2.00000
      2      -8.6594      2.00000
      3      -6.1707      2.00000
      4      -4.3284      2.00000
      5      -0.9617      2.00000
      6      -0.7639      2.00000
      7       1.0318      2.00000
      8       3.0284      2.00000
      9       3.5665      2.00000
     10       3.7335      2.00000
     11       4.2323      2.00000
     12       4.4038      2.00000
     13       5.1958      2.00000
     14       5.7881      2.00000
     15       9.7068      2.00000
     16      10.1265      2.00000
     17      10.9253      1.95452
     18      13.8076      0.00000
     19      14.0832      0.00000
     20      14.8967      0.00000
     21      18.9989      0.00000
     22      19.6486      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9404      2.00000
      2      -7.6303      2.00000
      3      -5.8187      2.00000
      4      -5.7389      2.00000
      5      -3.4153      2.00000
      6      -0.9263      2.00000
      7      -0.1704      2.00000
      8       2.3559      2.00000
      9       2.7224      2.00000
     10       4.6254      2.00000
     11       5.1035      2.00000
     12       5.7124      2.00000
     13       7.6263      2.00000
     14       8.0810      2.00000
     15       8.7128      2.00000
     16      11.0410      1.28445
     17      11.7120      0.00000
     18      12.9190      0.00000
     19      14.8606      0.00000
     20      15.5748      0.00000
     21      16.6575      0.00000
     22      19.3243      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1676      2.00000
      2      -8.2907      2.00000
      3      -5.0465      2.00000
      4      -4.9018      2.00000
      5      -3.7500      2.00000
      6      -3.1381      2.00000
      7      -0.3923      2.00000
      8      -0.3875      2.00000
      9       2.1095      2.00000
     10       4.7393      2.00000
     11       5.1681      2.00000
     12       7.8655      2.00000
     13       9.5004      2.00000
     14       9.9020      2.00000
     15      10.7943      1.99988
     16      10.9929      1.70395
     17      11.4070      0.00000
     18      14.0648      0.00000
     19      14.9086      0.00000
     20      15.8099      0.00000
     21      16.1328      0.00000
     22      18.6409      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2860      2.00000
      2      -7.9143      2.00000
      3      -7.8218      2.00000
      4      -4.6859      2.00000
      5      -3.8041      2.00000
      6      -1.4626      2.00000
      7      -0.7055      2.00000
      8       0.8709      2.00000
      9       1.8461      2.00000
     10       4.6463      2.00000
     11       5.2897      2.00000
     12       6.7149      2.00000
     13       8.0513      2.00000
     14       8.6641      2.00000
     15      10.8367      1.99886
     16      11.7442      0.00000
     17      11.8806      0.00000
     18      15.5935      0.00000
     19      16.4862      0.00000
     20      17.0343      0.00000
     21      17.2233      0.00000
     22      18.2099      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5676      2.00000
      2      -7.5215      2.00000
      3      -6.8695      2.00000
      4      -6.0944      2.00000
      5      -2.8370      2.00000
      6      -0.9593      2.00000
      7       0.5420      2.00000
      8       3.2815      2.00000
      9       3.8616      2.00000
     10       4.9300      2.00000
     11       5.1053      2.00000
     12       5.3223      2.00000
     13       5.5191      2.00000
     14       6.7800      2.00000
     15       7.3315      2.00000
     16      10.7695      1.99997
     17      12.5575      0.00000
     18      14.9279      0.00000
     19      16.0483      0.00000
     20      16.8495      0.00000
     21      17.8410      0.00000
     22      18.5857      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6296      2.00000
      2      -8.1300      2.00000
      3      -7.2224      2.00000
      4      -3.9281      2.00000
      5      -2.0626      2.00000
      6      -0.6138      2.00000
      7      -0.2790      2.00000
      8       0.3036      2.00000
      9       1.7543      2.00000
     10       3.7795      2.00000
     11       4.7475      2.00000
     12       7.6126      2.00000
     13       8.0873      2.00000
     14       8.5561      2.00000
     15       9.0381      2.00000
     16      10.5353      2.00000
     17      10.6528      2.00000
     18      14.8162      0.00000
     19      15.2755      0.00000
     20      16.1144      0.00000
     21      17.9728      0.00000
     22      18.6306      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6180      2.00000
      2      -7.9127      2.00000
      3      -5.1019      2.00000
      4      -3.8083      2.00000
      5      -3.6949      2.00000
      6      -2.9146      2.00000
      7      -1.7408      2.00000
      8      -0.4297      2.00000
      9       2.3404      2.00000
     10       3.8780      2.00000
     11       4.0058      2.00000
     12       7.9915      2.00000
     13      10.0286      2.00000
     14      10.6182      2.00000
     15      10.7349      2.00000
     16      11.1620      0.17798
     17      12.8999      0.00000
     18      14.9650      0.00000
     19      15.8605      0.00000
     20      16.4377      0.00000
     21      17.4306      0.00000
     22      18.0938      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4596      2.00000
      2      -8.1339      2.00000
      3      -6.4753      2.00000
      4      -6.0066      2.00000
      5      -4.0501      2.00000
      6      -1.5926      2.00000
      7      -0.6630      2.00000
      8       1.9447      2.00000
      9       3.3882      2.00000
     10       3.4427      2.00000
     11       4.3787      2.00000
     12       8.1658      2.00000
     13       8.1948      2.00000
     14       8.9405      2.00000
     15       9.7821      2.00000
     16      10.1469      2.00000
     17      11.8241      0.00000
     18      14.9842      0.00000
     19      15.6277      0.00000
     20      16.0771      0.00000
     21      16.9396      0.00000
     22      19.6857      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4014      2.00000
      2      -8.1783      2.00000
      3      -7.8428      2.00000
      4      -6.4424      2.00000
      5      -2.9049      2.00000
      6       0.3588      2.00000
      7       2.7882      2.00000
      8       2.7927      2.00000
      9       3.3368      2.00000
     10       3.7182      2.00000
     11       4.6632      2.00000
     12       5.0534      2.00000
     13       5.8481      2.00000
     14       6.2784      2.00000
     15       8.9830      2.00000
     16       9.2100      2.00000
     17      13.6664      0.00000
     18      13.6833      0.00000
     19      14.2041      0.00000
     20      15.4003      0.00000
     21      17.5082      0.00000
     22      20.1048      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8221      2.00000
      2      -7.7353      2.00000
      3      -6.4947      2.00000
      4      -3.3129      2.00000
      5      -0.2431      2.00000
      6       0.0741      2.00000
      7       0.4499      2.00000
      8       0.7079      2.00000
      9       0.9092      2.00000
     10       1.9382      2.00000
     11       3.6796      2.00000
     12       5.4524      2.00000
     13       7.7420      2.00000
     14       9.1760      2.00000
     15       9.9608      2.00000
     16      11.0784      0.86866
     17      11.1483      0.24878
     18      11.9854      0.00000
     19      12.3248      0.00000
     20      16.1762      0.00000
     21      18.5600      0.00000
     22      20.9322      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4497      2.00000
      2      -7.7843      2.00000
      3      -5.3141      2.00000
      4      -4.2980      2.00000
      5      -2.0694      2.00000
      6      -0.8721      2.00000
      7      -0.4462      2.00000
      8       0.3174      2.00000
      9       0.5166      2.00000
     10       2.8573      2.00000
     11       3.5198      2.00000
     12       7.5043      2.00000
     13       8.5198      2.00000
     14      10.3591      2.00000
     15      10.4949      2.00000
     16      10.6585      2.00000
     17      12.3301      0.00000
     18      13.6367      0.00000
     19      14.9492      0.00000
     20      15.9001      0.00000
     21      17.1274      0.00000
     22      18.7954      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8486      2.00000
      2      -8.8391      2.00000
      3      -7.6596      2.00000
      4      -4.3216      2.00000
      5      -1.5915      2.00000
      6      -1.1384      2.00000
      7       0.9780      2.00000
      8       2.0073      2.00000
      9       2.0823      2.00000
     10       2.8408      2.00000
     11       4.6953      2.00000
     12       5.3229      2.00000
     13       7.7079      2.00000
     14       8.5100      2.00000
     15       8.7603      2.00000
     16      10.2181      2.00000
     17      12.6504      0.00000
     18      12.6739      0.00000
     19      15.7637      0.00000
     20      16.0806      0.00000
     21      17.0313      0.00000
     22      19.8706      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8852      2.00000
      2      -8.9058      2.00000
      3      -6.2749      2.00000
      4      -5.5717      2.00000
      5      -0.3083      2.00000
      6       1.1317      2.00000
      7       1.9263      2.00000
      8       2.2343      2.00000
      9       2.8537      2.00000
     10       3.5181      2.00000
     11       4.3746      2.00000
     12       4.7394      2.00000
     13       5.2686      2.00000
     14       6.3763      2.00000
     15       6.9386      2.00000
     16      10.7608      1.99998
     17      11.4585      0.00000
     18      12.9469      0.00000
     19      13.5556      0.00000
     20      13.8883      0.00000
     21      18.9455      0.00000
     22      22.0269      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
  9.412  12.498  -0.000   0.000   0.000   0.001  -0.003  -0.000
 12.498  16.594  -0.000   0.000   0.000   0.002  -0.005  -0.000
 -0.000  -0.000  -3.625   0.002  -0.003   7.089  -0.005   0.004
  0.000   0.000   0.002  -3.629   0.002  -0.005   7.096  -0.005
  0.000   0.000  -0.003   0.002  -3.621   0.004  -0.005   7.085
  0.001   0.002   7.089  -0.005   0.004 -15.957   0.014  -0.004
 -0.003  -0.005  -0.005   7.096  -0.005   0.014 -15.965   0.011
 -0.000  -0.000   0.004  -0.005   7.085  -0.004   0.011 -15.954
 total augmentation occupancy for first ion, spin component:           1
  8.669  -4.022  -0.097   0.685  -0.132  -0.019   0.113  -0.022
 -4.022   1.996   0.054  -0.396   0.071   0.011  -0.061   0.012
 -0.097   0.054   1.698   0.149   0.237   0.144  -0.004   0.037
  0.685  -0.396   0.149   1.913   0.031  -0.004   0.173  -0.011
 -0.132   0.071   0.237   0.031   1.379   0.037  -0.011   0.098
 -0.019   0.011   0.144  -0.004   0.037   0.016  -0.001   0.005
  0.113  -0.061  -0.004   0.173  -0.011  -0.001   0.019  -0.002
 -0.022   0.012   0.037  -0.011   0.098   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0027: real time    0.0027
    FORNL :  cpu time    0.1422: real time    0.1422
    STRESS:  cpu time    0.3283: real time    0.3283
    FORCOR:  cpu time    0.0289: real time    0.0289
    FORHAR:  cpu time    0.0069: real time    0.0069
    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   123.33301   123.33301   123.33301
  Ewald    -710.64313  -398.80773  -275.17925   238.69565    38.27717   -40.07071
  Hartree    -9.29112    58.65489    73.31485    51.77771    16.93171    -4.91414
  E(xc)    -124.87439  -123.84711  -123.68017     0.74361    -0.19503    -0.33168
  Local     218.63786  -130.70844  -248.04710  -267.23120   -52.46924    39.46665
  n-local   -28.85611   -30.59780   -32.01670    -0.20741    -8.92392    -4.81007
  augment    -3.18664    -3.31927    -3.50368    -0.10103     0.01386     0.04539
  Kinetic   562.65607   536.08770   516.62355   -25.91384    60.99269    39.14688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.77556    30.79525    30.84451    -2.23652    54.62722    28.53232
  in kB    1043.95672  1157.45347  1159.30468   -84.06046  2053.18858  1072.39996
  external pressure =     1120.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.101E+02 -.125E+02 0.544E+02   0.101E+02 0.128E+02 -.558E+02   0.127E+00 -.123E+00 0.149E+01   -.233E-04 -.747E-04 0.509E-03
   0.101E+02 0.125E+02 -.544E+02   -.101E+02 -.128E+02 0.558E+02   -.127E+00 0.123E+00 -.149E+01   0.233E-04 0.747E-04 -.509E-03
   -.101E+02 -.125E+02 0.544E+02   0.101E+02 0.128E+02 -.558E+02   0.127E+00 -.123E+00 0.149E+01   -.233E-04 -.747E-04 0.509E-03
   0.101E+02 0.125E+02 -.544E+02   -.101E+02 -.128E+02 0.558E+02   -.127E+00 0.123E+00 -.149E+01   0.233E-04 0.747E-04 -.509E-03
   -.101E+02 -.125E+02 0.544E+02   0.101E+02 0.128E+02 -.558E+02   0.127E+00 -.123E+00 0.149E+01   -.233E-04 -.747E-04 0.509E-03
   0.101E+02 0.125E+02 -.544E+02   -.101E+02 -.128E+02 0.558E+02   -.127E+00 0.123E+00 -.149E+01   0.233E-04 0.747E-04 -.509E-03
   -.101E+02 -.125E+02 0.544E+02   0.101E+02 0.128E+02 -.558E+02   0.127E+00 -.123E+00 0.149E+01   -.233E-04 -.747E-04 0.509E-03
   0.101E+02 0.125E+02 -.544E+02   -.101E+02 -.128E+02 0.558E+02   -.127E+00 0.123E+00 -.149E+01   0.233E-04 0.747E-04 -.509E-03
 -----------------------------------------------------------------------------------------------
   -.405E-11 0.188E-11 0.693E-12   0.178E-14 -.711E-14 0.213E-13   0.000E+00 -.555E-16 0.666E-15   -.217E-13 0.103E-13 -.153E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38202     -1.09936      1.47445         0.153406      0.245475      0.056488
      2.45368     -0.75410      2.73553        -0.153406     -0.245475     -0.056488
      2.88763     -0.52812     -0.89314         0.153406      0.245475      0.056488
      2.95929     -0.18286      0.36795        -0.153406     -0.245475     -0.056488
      1.62521     -2.65170      0.37581         0.153406      0.245475      0.056488
      1.69687     -2.30643      1.63690        -0.153406     -0.245475     -0.056488
      4.16558     -2.42940      1.07871         0.153406      0.245475      0.056488
      4.23724     -2.08414      2.33979        -0.153406     -0.245475     -0.056488
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.64157493 eV

  energy  without entropy=      -54.62977594  energy(sigma->0) =      -54.63567543
 
 d Force = 0.5063111E-02[-0.214E-01, 0.315E-01]  d Energy = 0.7377565E-02-0.231E-02
 d Force =-0.3987462E+01[-0.420E+01,-0.378E+01]  d Ewald  =-0.3988774E+01 0.131E-02


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


    POTLOK:  cpu time    0.0299: real time    0.0299


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




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


    WAVPRE:  cpu time    0.0064: real time    0.0064
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0274: real time    0.0274
     LOOP+:  cpu time    4.9770: real time    4.9860


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5567: real time    0.5568
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6320: real time    0.6320

 eigenvalue-minimisations  :  1486
 total energy-change (2. order) :-0.6446618E-02  (-0.7355316E-01)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8074698 magnetization 

 Broyden mixing:
  rms(total) = 0.39318E-01    rms(broyden)= 0.39313E-01
  rms(prec ) = 0.85686E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.29091720
  -Hartree energ DENC   =      -121.88486132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.25681531
  PAW double counting   =      3672.41348308    -3678.14779709
  entropy T*S    EENTRO =        -0.01078097
  eigenvalues    EBANDS =        43.48072294
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64802143 eV

  energy without entropy =      -54.63724046  energy(sigma->0) =      -54.64263095


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0216: real time    0.0216
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5011: real time    0.5011
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5674: real time    0.5674

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) : 0.1925020E-02  (-0.1176219E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8080716 magnetization 

 Broyden mixing:
  rms(total) = 0.20931E-01    rms(broyden)= 0.20930E-01
  rms(prec ) = 0.42820E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8264
  1.8264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.29091720
  -Hartree energ DENC   =      -121.44084721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22462640
  PAW double counting   =      3665.00271223    -3670.72792928
  entropy T*S    EENTRO =        -0.01121416
  eigenvalues    EBANDS =        43.06215899
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64609641 eV

  energy without entropy =      -54.63488225  energy(sigma->0) =      -54.64048933


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4628: real time    0.4629
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5286: real time    0.5286

 eigenvalue-minimisations  :  1570
 total energy-change (2. order) : 0.7781568E-03  (-0.2198681E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8088746 magnetization 

 Broyden mixing:
  rms(total) = 0.36020E-02    rms(broyden)= 0.36019E-02
  rms(prec ) = 0.60897E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5640
  1.3270  1.8009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.29091720
  -Hartree energ DENC   =      -121.09712568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.19993402
  PAW double counting   =      3649.94385655    -3655.66203721
  entropy T*S    EENTRO =        -0.01157664
  eigenvalues    EBANDS =        42.73723409
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64531826 eV

  energy without entropy =      -54.63374162  energy(sigma->0) =      -54.63952994


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5023: real time    0.5023
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0454: real time    0.0454
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5720: real time    0.5720

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) :-0.9163088E-05  (-0.2224045E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8088222 magnetization 

 Broyden mixing:
  rms(total) = 0.22607E-02    rms(broyden)= 0.22607E-02
  rms(prec ) = 0.30009E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8072
  1.0650  2.6228  1.7336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.29091720
  -Hartree energ DENC   =      -121.15846891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20432569
  PAW double counting   =      3647.35779457    -3653.07730710
  entropy T*S    EENTRO =        -0.01153472
  eigenvalues    EBANDS =        42.79546644
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64532742 eV

  energy without entropy =      -54.63379270  energy(sigma->0) =      -54.63956006


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




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0228: real time    0.0228
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6073: real time    0.6073
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6915: real time    0.6915

 eigenvalue-minimisations  :  1620
 total energy-change (2. order) : 0.1333879E-05  (-0.4772923E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8088049 magnetization 

 Broyden mixing:
  rms(total) = 0.22117E-03    rms(broyden)= 0.22116E-03
  rms(prec ) = 0.39334E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5758
  2.4684  1.5785  1.3042  0.9521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.29091720
  -Hartree energ DENC   =      -121.16919163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20503373
  PAW double counting   =      3643.67346696    -3649.39330524
  entropy T*S    EENTRO =        -0.01153644
  eigenvalues    EBANDS =        42.80580991
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64532608 eV

  energy without entropy =      -54.63378965  energy(sigma->0) =      -54.63955787


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




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.4443: real time    0.4443
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4764: real time    0.4764

 eigenvalue-minimisations  :   854
 total energy-change (2. order) : 0.5562720E-07  (-0.3061207E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8088049 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.29091720
  -Hartree energ DENC   =      -121.16620319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20479024
  PAW double counting   =      3643.62241083    -3649.34214058
  entropy T*S    EENTRO =        -0.01153812
  eigenvalues    EBANDS =        42.80295817
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64532603 eV

  energy without entropy =      -54.63378790  energy(sigma->0) =      -54.63955697


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8198       2 -44.8198       3 -44.8198       4 -44.8198       5 -44.8198
       6 -44.8198       7 -44.8198       8 -44.8198
 
 
 
 E-fermi :  11.1130     XC(G=0): -13.6301     alpha+bet :-18.8091

 Fermi energy:        11.1130239482

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7808      2.00000
      2      -6.1642      2.00000
      3      -3.8294      2.00000
      4      -3.7063      2.00000
      5      -2.7685      2.00000
      6      -1.8615      2.00000
      7      -1.5330      2.00000
      8       0.7743      2.00000
      9       3.2332      2.00000
     10       4.1897      2.00000
     11       4.8086      2.00000
     12       6.0886      2.00000
     13       7.2105      2.00000
     14       8.8802      2.00000
     15       9.7637      2.00000
     16       9.9503      2.00000
     17      10.9735      1.95150
     18      11.1769      0.36607
     19      11.6251      0.00000
     20      13.3538      0.00000
     21      16.8620      0.00000
     22      18.7576      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5752      2.00000
      2      -7.5075      2.00000
      3      -6.6064      2.00000
      4      -3.6218      2.00000
      5      -3.3437      2.00000
      6      -0.1431      2.00000
      7       0.5559      2.00000
      8       1.1649      2.00000
      9       4.0000      2.00000
     10       4.4125      2.00000
     11       4.9919      2.00000
     12       5.1654      2.00000
     13       6.4471      2.00000
     14       7.5192      2.00000
     15       9.2399      2.00000
     16       9.2478      2.00000
     17      11.9308      0.00000
     18      12.3890      0.00000
     19      13.2972      0.00000
     20      15.2481      0.00000
     21      16.0810      0.00000
     22      19.1424      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2264      2.00000
      2      -8.1911      2.00000
      3      -6.5007      2.00000
      4      -4.3972      2.00000
      5      -2.6839      2.00000
      6      -0.7762      2.00000
      7       3.0456      2.00000
      8       3.5422      2.00000
      9       3.7851      2.00000
     10       3.9961      2.00000
     11       4.0161      2.00000
     12       4.7465      2.00000
     13       4.7828      2.00000
     14       5.3366      2.00000
     15       8.6532      2.00000
     16      10.2478      2.00000
     17      10.4005      2.00000
     18      15.1607      0.00000
     19      16.1052      0.00000
     20      16.1603      0.00000
     21      17.7965      0.00000
     22      18.4182      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6715      2.00000
      2      -5.5908      2.00000
      3      -5.2922      2.00000
      4      -5.0394      2.00000
      5      -1.8223      2.00000
      6      -0.9233      2.00000
      7       0.6261      2.00000
      8       0.7914      2.00000
      9       2.8403      2.00000
     10       3.3803      2.00000
     11       4.1273      2.00000
     12       5.0403      2.00000
     13       7.6664      2.00000
     14       8.2481      2.00000
     15       8.5093      2.00000
     16       9.5586      2.00000
     17      11.7919      0.00000
     18      12.4890      0.00000
     19      13.0305      0.00000
     20      14.1791      0.00000
     21      16.7240      0.00000
     22      19.0832      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5846      2.00000
      2      -8.6636      2.00000
      3      -3.7765      2.00000
      4      -2.9271      2.00000
      5      -2.7420      2.00000
      6      -1.9873      2.00000
      7      -1.2963      2.00000
      8       0.9071      2.00000
      9       3.4106      2.00000
     10       3.4314      2.00000
     11       4.1777      2.00000
     12       6.4145      2.00000
     13       7.1239      2.00000
     14       7.4777      2.00000
     15       9.9181      2.00000
     16      10.8107      1.99998
     17      11.8611      0.00000
     18      11.8871      0.00000
     19      14.7527      0.00000
     20      15.2310      0.00000
     21      16.8462      0.00000
     22      18.3150      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2014      2.00000
      2      -8.4547      2.00000
      3      -7.2376      2.00000
      4      -3.9548      2.00000
      5      -3.2187      2.00000
      6      -0.1873      2.00000
      7       1.2807      2.00000
      8       1.3519      2.00000
      9       2.2923      2.00000
     10       2.4791      2.00000
     11       3.7764      2.00000
     12       4.7467      2.00000
     13       7.2499      2.00000
     14       9.5841      2.00000
     15       9.6332      2.00000
     16      12.0060      0.00000
     17      12.3450      0.00000
     18      14.5939      0.00000
     19      15.2512      0.00000
     20      15.6815      0.00000
     21      16.0411      0.00000
     22      17.7499      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6354      2.00000
      2      -7.1753      2.00000
      3      -6.9972      2.00000
      4      -5.9342      2.00000
      5      -3.2466      2.00000
      6       0.5585      2.00000
      7       1.4286      2.00000
      8       1.9233      2.00000
      9       2.8978      2.00000
     10       3.4091      2.00000
     11       3.6727      2.00000
     12       4.6874      2.00000
     13       5.4902      2.00000
     14       6.2535      2.00000
     15      11.2902      0.01223
     16      12.1011      0.00000
     17      12.8951      0.00000
     18      15.9303      0.00000
     19      16.1234      0.00000
     20      16.8993      0.00000
     21      17.5843      0.00000
     22      18.1219      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7609      2.00000
      2      -7.7425      2.00000
      3      -5.1137      2.00000
      4      -4.8447      2.00000
      5      -1.8475      2.00000
      6      -0.1402      2.00000
      7       0.6443      2.00000
      8       0.6878      2.00000
      9       2.4642      2.00000
     10       2.4806      2.00000
     11       4.0021      2.00000
     12       5.0880      2.00000
     13       7.5399      2.00000
     14       7.6688      2.00000
     15       9.0479      2.00000
     16      10.7661      2.00000
     17      12.5117      0.00000
     18      14.0144      0.00000
     19      14.8900      0.00000
     20      16.4598      0.00000
     21      16.5987      0.00000
     22      17.9949      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7690      2.00000
      2      -8.4504      2.00000
      3      -4.0098      2.00000
      4      -2.7491      2.00000
      5      -2.4394      2.00000
      6      -1.5165      2.00000
      7      -0.1510      2.00000
      8       1.2255      2.00000
      9       1.6276      2.00000
     10       1.9683      2.00000
     11       2.3216      2.00000
     12       5.7805      2.00000
     13       8.8691      2.00000
     14       9.8485      2.00000
     15      10.2387      2.00000
     16      10.4112      2.00000
     17      12.3741      0.00000
     18      12.4039      0.00000
     19      14.0477      0.00000
     20      16.6634      0.00000
     21      17.2430      0.00000
     22      17.8634      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1828      2.00000
      2      -7.3195      2.00000
      3      -6.0137      2.00000
      4      -5.3012      2.00000
      5      -1.2914      2.00000
      6      -1.1814      2.00000
      7      -0.2376      2.00000
      8       0.4232      2.00000
      9       2.0961      2.00000
     10       2.5586      2.00000
     11       3.8251      2.00000
     12       4.4861      2.00000
     13       7.7000      2.00000
     14       9.2187      2.00000
     15      11.0902      1.25283
     16      13.8943      0.00000
     17      13.9561      0.00000
     18      13.9600      0.00000
     19      14.8012      0.00000
     20      15.3685      0.00000
     21      17.9999      0.00000
     22      18.1054      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3437      2.00000
      2      -8.1385      2.00000
      3      -7.9921      2.00000
      4      -6.3103      2.00000
      5      -1.3307      2.00000
      6      -0.1179      2.00000
      7       0.7394      2.00000
      8       2.7886      2.00000
      9       3.0635      2.00000
     10       3.3120      2.00000
     11       4.1800      2.00000
     12       4.4438      2.00000
     13       5.6249      2.00000
     14       6.7643      2.00000
     15       9.5537      2.00000
     16      11.3698      0.00028
     17      13.9370      0.00000
     18      14.6166      0.00000
     19      14.8987      0.00000
     20      16.2709      0.00000
     21      16.6880      0.00000
     22      17.8277      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0618      2.00000
      2      -8.7970      2.00000
      3      -5.4579      2.00000
      4      -5.4248      2.00000
      5      -0.4265      2.00000
      6       0.5202      2.00000
      7       0.7911      2.00000
      8       1.2921      2.00000
      9       1.7350      2.00000
     10       3.1870      2.00000
     11       4.7608      2.00000
     12       5.1281      2.00000
     13       6.2362      2.00000
     14       7.0728      2.00000
     15       9.4907      2.00000
     16       9.7910      2.00000
     17      12.2769      0.00000
     18      12.7519      0.00000
     19      12.9241      0.00000
     20      15.1169      0.00000
     21      18.8039      0.00000
     22      19.1201      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8482      2.00000
      2      -6.1581      2.00000
      3      -4.2947      2.00000
      4      -3.0104      2.00000
      5      -1.8579      2.00000
      6      -1.6466      2.00000
      7      -1.1613      2.00000
      8       0.6809      2.00000
      9       1.1817      2.00000
     10       2.3301      2.00000
     11       4.3343      2.00000
     12       6.0819      2.00000
     13       9.0735      2.00000
     14       9.5198      2.00000
     15       9.9469      2.00000
     16      10.2891      2.00000
     17      10.8825      1.99889
     18      10.9692      1.95804
     19      12.8111      0.00000
     20      15.0075      0.00000
     21      16.3313      0.00000
     22      19.4589      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9324      2.00000
      2      -6.7760      2.00000
      3      -6.2862      2.00000
      4      -4.3453      2.00000
      5      -1.3589      2.00000
      6      -0.7386      2.00000
      7      -0.2914      2.00000
      8       1.2063      2.00000
      9       1.5501      2.00000
     10       2.0864      2.00000
     11       5.1587      2.00000
     12       6.4729      2.00000
     13       8.2661      2.00000
     14       8.3586      2.00000
     15       8.7251      2.00000
     16      10.6526      2.00000
     17      12.1040      0.00000
     18      12.9016      0.00000
     19      13.5376      0.00000
     20      16.5426      0.00000
     21      17.2658      0.00000
     22      17.8102      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.6993      2.00000
      2      -8.7492      2.00000
      3      -6.4560      2.00000
      4      -5.6517      2.00000
      5      -1.3128      2.00000
      6       0.1119      2.00000
      7       1.6601      2.00000
      8       2.9719      2.00000
      9       3.7699      2.00000
     10       4.4193      2.00000
     11       4.7684      2.00000
     12       4.9108      2.00000
     13       6.4156      2.00000
     14       6.5668      2.00000
     15       7.1375      2.00000
     16       7.3844      2.00000
     17      11.3535      0.00067
     18      13.6058      0.00000
     19      14.8665      0.00000
     20      15.8036      0.00000
     21      17.7543      0.00000
     22      18.2043      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4311      2.00000
      2      -6.1903      2.00000
      3      -5.8773      2.00000
      4      -5.5036      2.00000
      5      -1.2270      2.00000
      6       0.5560      2.00000
      7       0.9262      2.00000
      8       1.5119      2.00000
      9       2.9170      2.00000
     10       3.3064      2.00000
     11       3.6507      2.00000
     12       6.3335      2.00000
     13       7.1856      2.00000
     14       8.3798      2.00000
     15       8.7308      2.00000
     16       8.8105      2.00000
     17       9.5705      2.00000
     18      10.6127      2.00000
     19      11.5236      0.00000
     20      14.4903      0.00000
     21      18.9910      0.00000
     22      20.6573      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9186      2.00000
      2      -7.1941      2.00000
      3      -6.2122      2.00000
      4      -4.1077      2.00000
      5      -2.4878      2.00000
      6      -0.8002      2.00000
      7       0.8839      2.00000
      8       2.6932      2.00000
      9       3.2630      2.00000
     10       3.2931      2.00000
     11       3.5355      2.00000
     12       4.4347      2.00000
     13       6.4929      2.00000
     14       8.2846      2.00000
     15       8.9984      2.00000
     16      10.9790      1.94197
     17      11.5107      0.00000
     18      13.0205      0.00000
     19      13.5429      0.00000
     20      14.5614      0.00000
     21      16.1366      0.00000
     22      20.7268      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2643      2.00000
      2      -7.9200      2.00000
      3      -5.1152      2.00000
      4      -4.5575      2.00000
      5      -3.1147      2.00000
      6      -1.9358      2.00000
      7      -0.3606      2.00000
      8       2.1168      2.00000
      9       2.3878      2.00000
     10       3.2841      2.00000
     11       4.6083      2.00000
     12       4.6775      2.00000
     13       8.9487      2.00000
     14       9.7623      2.00000
     15      10.0971      2.00000
     16      11.0513      1.61703
     17      11.6097      0.00000
     18      13.5399      0.00000
     19      14.7880      0.00000
     20      14.8463      0.00000
     21      16.0592      0.00000
     22      19.7552      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8487      2.00000
      2      -8.4906      2.00000
      3      -8.3171      2.00000
      4      -2.6440      2.00000
      5      -2.4950      2.00000
      6      -0.5854      2.00000
      7       0.8267      2.00000
      8       1.0271      2.00000
      9       1.0662      2.00000
     10       2.4946      2.00000
     11       5.1217      2.00000
     12       6.6150      2.00000
     13       7.4399      2.00000
     14       8.4718      2.00000
     15       8.7323      2.00000
     16      10.3138      2.00000
     17      11.9441      0.00000
     18      14.8011      0.00000
     19      17.0389      0.00000
     20      17.3447      0.00000
     21      17.3903      0.00000
     22      17.6272      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2780      2.00000
      2      -8.6458      2.00000
      3      -6.1584      2.00000
      4      -4.2917      2.00000
      5      -1.0288      2.00000
      6      -0.8093      2.00000
      7       1.0489      2.00000
      8       2.9791      2.00000
      9       3.5588      2.00000
     10       3.7695      2.00000
     11       4.2700      2.00000
     12       4.4675      2.00000
     13       5.2605      2.00000
     14       5.7820      2.00000
     15       9.6219      2.00000
     16      10.1301      2.00000
     17      10.9463      1.98164
     18      13.8724      0.00000
     19      14.0642      0.00000
     20      14.8681      0.00000
     21      18.9716      0.00000
     22      19.5752      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9351      2.00000
      2      -7.6037      2.00000
      3      -5.8054      2.00000
      4      -5.7138      2.00000
      5      -3.4769      2.00000
      6      -0.8830      2.00000
      7      -0.1977      2.00000
      8       2.3737      2.00000
      9       2.7392      2.00000
     10       4.6118      2.00000
     11       4.9933      2.00000
     12       5.6642      2.00000
     13       7.6848      2.00000
     14       8.1801      2.00000
     15       8.7903      2.00000
     16      11.0357      1.72605
     17      11.7359      0.00000
     18      12.8261      0.00000
     19      14.9730      0.00000
     20      15.5552      0.00000
     21      16.6725      0.00000
     22      19.2185      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1639      2.00000
      2      -8.2565      2.00000
      3      -5.0348      2.00000
      4      -4.9705      2.00000
      5      -3.7104      2.00000
      6      -3.1157      2.00000
      7      -0.3736      2.00000
      8      -0.3143      2.00000
      9       2.0232      2.00000
     10       4.6781      2.00000
     11       5.0464      2.00000
     12       7.8792      2.00000
     13       9.5506      2.00000
     14       9.9865      2.00000
     15      10.7726      2.00000
     16      11.1328      0.77970
     17      11.4066      0.00003
     18      14.0382      0.00000
     19      15.0419      0.00000
     20      15.7311      0.00000
     21      16.1951      0.00000
     22      18.5942      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2528      2.00000
      2      -7.9012      2.00000
      3      -7.8180      2.00000
      4      -4.7514      2.00000
      5      -3.7798      2.00000
      6      -1.4436      2.00000
      7      -0.6633      2.00000
      8       0.9282      2.00000
      9       1.7741      2.00000
     10       4.5783      2.00000
     11       5.1745      2.00000
     12       6.7577      2.00000
     13       8.1200      2.00000
     14       8.7781      2.00000
     15      10.7892      2.00000
     16      11.7941      0.00000
     17      11.8563      0.00000
     18      15.5633      0.00000
     19      16.6080      0.00000
     20      16.9961      0.00000
     21      17.3118      0.00000
     22      18.2771      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5593      2.00000
      2      -7.4945      2.00000
      3      -6.8615      2.00000
      4      -6.0715      2.00000
      5      -2.8917      2.00000
      6      -1.0117      2.00000
      7       0.5590      2.00000
      8       3.3270      2.00000
      9       3.9237      2.00000
     10       4.8641      2.00000
     11       5.1584      2.00000
     12       5.3601      2.00000
     13       5.4301      2.00000
     14       6.8643      2.00000
     15       7.3415      2.00000
     16      10.6766      2.00000
     17      12.6022      0.00000
     18      14.9080      0.00000
     19      16.1384      0.00000
     20      16.8833      0.00000
     21      17.8155      0.00000
     22      18.6235      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6176      2.00000
      2      -8.1247      2.00000
      3      -7.2107      2.00000
      4      -3.8827      2.00000
      5      -2.1125      2.00000
      6      -0.6511      2.00000
      7      -0.2272      2.00000
      8       0.3269      2.00000
      9       1.7521      2.00000
     10       3.6917      2.00000
     11       4.6792      2.00000
     12       7.6996      2.00000
     13       8.0856      2.00000
     14       8.5688      2.00000
     15       9.1139      2.00000
     16      10.5550      2.00000
     17      10.7079      2.00000
     18      14.8239      0.00000
     19      15.2349      0.00000
     20      16.0692      0.00000
     21      17.9424      0.00000
     22      18.7322      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6019      2.00000
      2      -7.9101      2.00000
      3      -5.0941      2.00000
      4      -3.7618      2.00000
      5      -3.7477      2.00000
      6      -2.8949      2.00000
      7      -1.7187      2.00000
      8      -0.3484      2.00000
      9       2.2448      2.00000
     10       3.8160      2.00000
     11       3.9098      2.00000
     12       7.9807      2.00000
     13      10.1128      2.00000
     14      10.6670      2.00000
     15      10.8631      1.99959
     16      11.2023      0.20673
     17      12.8395      0.00000
     18      14.9295      0.00000
     19      15.9893      0.00000
     20      16.4087      0.00000
     21      17.5348      0.00000
     22      18.0937      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4332      2.00000
      2      -8.1295      2.00000
      3      -6.4595      2.00000
      4      -5.9910      2.00000
      5      -4.1103      2.00000
      6      -1.5544      2.00000
      7      -0.6434      2.00000
      8       1.9877      2.00000
      9       3.3254      2.00000
     10       3.3959      2.00000
     11       4.2862      2.00000
     12       8.1806      2.00000
     13       8.2651      2.00000
     14       9.0478      2.00000
     15       9.7996      2.00000
     16      10.1777      2.00000
     17      11.8257      0.00000
     18      14.9608      0.00000
     19      15.6850      0.00000
     20      16.0634      0.00000
     21      16.9122      0.00000
     22      19.6833      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3893      2.00000
      2      -8.1705      2.00000
      3      -7.8329      2.00000
      4      -6.4018      2.00000
      5      -2.9736      2.00000
      6       0.3141      2.00000
      7       2.8013      2.00000
      8       2.8483      2.00000
      9       3.2739      2.00000
     10       3.7518      2.00000
     11       4.6777      2.00000
     12       5.1017      2.00000
     13       5.7990      2.00000
     14       6.3327      2.00000
     15       9.0123      2.00000
     16       9.2594      2.00000
     17      13.6270      0.00000
     18      13.6626      0.00000
     19      14.2336      0.00000
     20      15.3592      0.00000
     21      17.4773      0.00000
     22      20.0084      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8148      2.00000
      2      -7.7232      2.00000
      3      -6.4851      2.00000
      4      -3.2782      2.00000
      5      -0.2082      2.00000
      6       0.0879      2.00000
      7       0.3926      2.00000
      8       0.7678      2.00000
      9       0.8615      2.00000
     10       1.8640      2.00000
     11       3.6114      2.00000
     12       5.4788      2.00000
     13       7.8169      2.00000
     14       9.2760      2.00000
     15       9.9770      2.00000
     16      11.0657      1.49676
     17      11.1393      0.70996
     18      11.9931      0.00000
     19      12.2660      0.00000
     20      16.2245      0.00000
     21      18.5738      0.00000
     22      20.9079      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4413      2.00000
      2      -7.7764      2.00000
      3      -5.2998      2.00000
      4      -4.2798      2.00000
      5      -2.0149      2.00000
      6      -0.9277      2.00000
      7      -0.3849      2.00000
      8       0.3423      2.00000
      9       0.4517      2.00000
     10       2.7854      2.00000
     11       3.4394      2.00000
     12       7.5236      2.00000
     13       8.5170      2.00000
     14      10.4667      2.00000
     15      10.6002      2.00000
     16      10.6857      2.00000
     17      12.3370      0.00000
     18      13.6617      0.00000
     19      14.8776      0.00000
     20      15.8684      0.00000
     21      17.1155      0.00000
     22      18.8271      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8357      2.00000
      2      -8.8313      2.00000
      3      -7.6470      2.00000
      4      -4.3006      2.00000
      5      -1.5497      2.00000
      6      -1.1941      2.00000
      7       0.9200      2.00000
      8       2.0153      2.00000
      9       2.0624      2.00000
     10       2.8585      2.00000
     11       4.6304      2.00000
     12       5.3439      2.00000
     13       7.7608      2.00000
     14       8.5884      2.00000
     15       8.8604      2.00000
     16      10.2058      2.00000
     17      12.6021      0.00000
     18      12.6790      0.00000
     19      15.7723      0.00000
     20      16.0516      0.00000
     21      16.9829      0.00000
     22      19.8523      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8764      2.00000
      2      -8.8966      2.00000
      3      -6.2526      2.00000
      4      -5.5562      2.00000
      5      -0.3647      2.00000
      6       1.0880      2.00000
      7       1.8861      2.00000
      8       2.1896      2.00000
      9       2.8881      2.00000
     10       3.5516      2.00000
     11       4.3858      2.00000
     12       4.7975      2.00000
     13       5.3308      2.00000
     14       6.4356      2.00000
     15       6.9491      2.00000
     16      10.7716      2.00000
     17      11.3960      0.00006
     18      12.9254      0.00000
     19      13.5275      0.00000
     20      13.9020      0.00000
     21      18.9383      0.00000
     22      21.9661      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
  9.413  12.499  -0.000   0.000   0.000   0.001  -0.004  -0.000
 12.499  16.596  -0.000   0.000   0.000   0.001  -0.005  -0.001
 -0.000  -0.000  -3.626   0.002  -0.003   7.092  -0.005   0.004
  0.000   0.000   0.002  -3.630   0.002  -0.005   7.099  -0.005
  0.000   0.000  -0.003   0.002  -3.622   0.004  -0.005   7.087
  0.001   0.001   7.092  -0.005   0.004 -15.964   0.013  -0.005
 -0.004  -0.005  -0.005   7.099  -0.005   0.013 -15.972   0.010
 -0.000  -0.001   0.004  -0.005   7.087  -0.005   0.010 -15.959
 total augmentation occupancy for first ion, spin component:           1
  8.620  -3.995  -0.078   0.665  -0.108  -0.017   0.110  -0.019
 -3.995   1.982   0.045  -0.387   0.056   0.010  -0.060   0.010
 -0.078   0.045   1.680   0.134   0.225   0.143  -0.005   0.036
  0.665  -0.387   0.134   1.912   0.026  -0.005   0.174  -0.011
 -0.108   0.056   0.225   0.026   1.380   0.036  -0.012   0.097
 -0.017   0.010   0.143  -0.005   0.036   0.015  -0.001   0.005
  0.110  -0.060  -0.005   0.174  -0.012  -0.001   0.019  -0.002
 -0.019   0.010   0.036  -0.011   0.097   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1410: real time    0.1410
    STRESS:  cpu time    0.3245: real time    0.3245
    FORCOR:  cpu time    0.0286: real time    0.0286
    FORHAR:  cpu time    0.0070: real time    0.0070
    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   123.33301   123.33301   123.33301
  Ewald    -712.83547  -402.99367  -270.46394   236.73239    31.78861   -42.47493
  Hartree   -10.10759    57.53449    73.73963    51.37524    15.48974    -5.45862
  E(xc)    -124.77397  -123.74282  -123.56000     0.74243    -0.20528    -0.33602
  Local     220.59230  -125.76408  -252.37072  -264.56230   -44.94236    42.19415
  n-local   -28.90759   -30.13732   -31.57585     0.09420    -8.65522    -4.76913
  augment    -3.15342    -3.29057    -3.48144    -0.10217     0.01637     0.04627
  Kinetic   563.62575   534.44910   514.89199   -27.36579    60.46501    38.93448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.77303    29.38814    30.51266    -3.08600    53.95688    28.13619
  in kB    1043.86175  1104.56643  1146.83215  -115.98886  2027.99346  1057.51124
  external pressure =     1098.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.877E+01 -.115E+02 0.531E+02   0.866E+01 0.118E+02 -.545E+02   0.215E+00 -.226E+00 0.157E+01   0.278E-03 0.642E-03 -.213E-03
   0.877E+01 0.115E+02 -.531E+02   -.866E+01 -.118E+02 0.545E+02   -.215E+00 0.226E+00 -.157E+01   -.278E-03 -.642E-03 0.213E-03
   -.877E+01 -.115E+02 0.531E+02   0.866E+01 0.118E+02 -.545E+02   0.215E+00 -.226E+00 0.157E+01   0.278E-03 0.642E-03 -.213E-03
   0.877E+01 0.115E+02 -.531E+02   -.866E+01 -.118E+02 0.545E+02   -.215E+00 0.226E+00 -.157E+01   -.278E-03 -.642E-03 0.213E-03
   -.877E+01 -.115E+02 0.531E+02   0.866E+01 0.118E+02 -.545E+02   0.215E+00 -.226E+00 0.157E+01   0.278E-03 0.642E-03 -.213E-03
   0.877E+01 0.115E+02 -.531E+02   -.866E+01 -.118E+02 0.545E+02   -.215E+00 0.226E+00 -.157E+01   -.278E-03 -.642E-03 0.213E-03
   -.877E+01 -.115E+02 0.531E+02   0.866E+01 0.118E+02 -.545E+02   0.215E+00 -.226E+00 0.157E+01   0.278E-03 0.642E-03 -.213E-03
   0.877E+01 0.115E+02 -.531E+02   -.866E+01 -.118E+02 0.545E+02   -.215E+00 0.226E+00 -.157E+01   -.278E-03 -.642E-03 0.213E-03
 -----------------------------------------------------------------------------------------------
   0.201E-11 -.508E-13 0.140E-12   -.178E-14 -.711E-14 -.711E-14   -.194E-15 -.278E-16 0.666E-15   -.264E-13 0.690E-14 -.124E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38156     -1.09406      1.47178         0.099518      0.046731      0.115239
      2.45415     -0.75940      2.73820        -0.099518     -0.046731     -0.115239
      2.88717     -0.52282     -0.89580         0.099518      0.046731      0.115239
      2.95976     -0.18816      0.37061        -0.099518     -0.046731     -0.115239
      1.62475     -2.64640      0.37315         0.099518      0.046731      0.115239
      1.69733     -2.31173      1.63956        -0.099518     -0.046731     -0.115239
      4.16512     -2.42411      1.07605         0.099518      0.046731      0.115239
      4.23770     -2.08944      2.34246        -0.099518     -0.046731     -0.115239
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.64532603 eV

  energy  without entropy=      -54.63378790  energy(sigma->0) =      -54.63955697
 
 d Force = 0.3896029E-02[-0.843E-03, 0.863E-02]  d Energy = 0.3751100E-02 0.145E-03
 d Force = 0.1662883E+01[ 0.163E+01, 0.170E+01]  d Ewald  = 0.1662970E+01-0.870E-04


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


    POTLOK:  cpu time    0.0304: real time    0.0304


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




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


    WAVPRE:  cpu time    0.0065: real time    0.0065
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0275: real time    0.0275
     LOOP+:  cpu time    4.1006: real time    4.1006


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5403: real time    0.5403
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6144: real time    0.6144

 eigenvalue-minimisations  :  1498
 total energy-change (2. order) :-0.5857181E-04  (-0.5791864E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8093177 magnetization 

 Broyden mixing:
  rms(total) = 0.35603E-02    rms(broyden)= 0.35599E-02
  rms(prec ) = 0.77110E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.14583855
  -Hartree energ DENC   =      -121.23512601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.20825626
  PAW double counting   =      3643.60394215    -3649.32362515
  entropy T*S    EENTRO =        -0.01179344
  eigenvalues    EBANDS =        42.72348627
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64538466 eV

  energy without entropy =      -54.63359121  energy(sigma->0) =      -54.63948794


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0215: real time    0.0215
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5050: real time    0.5050
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5712: real time    0.5713

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) : 0.1504018E-04  (-0.9199125E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8092599 magnetization 

 Broyden mixing:
  rms(total) = 0.18764E-02    rms(broyden)= 0.18764E-02
  rms(prec ) = 0.38313E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8594
  1.8594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.14583855
  -Hartree energ DENC   =      -121.27460480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.21110851
  PAW double counting   =      3644.29977060    -3650.02023384
  entropy T*S    EENTRO =        -0.01176097
  eigenvalues    EBANDS =        42.76087561
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64536962 eV

  energy without entropy =      -54.63360865  energy(sigma->0) =      -54.63948913


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4601: real time    0.4601
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5257: real time    0.5257

 eigenvalue-minimisations  :  1564
 total energy-change (2. order) : 0.5723714E-05  (-0.1732550E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8091846 magnetization 

 Broyden mixing:
  rms(total) = 0.31260E-03    rms(broyden)= 0.31259E-03
  rms(prec ) = 0.54741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5671
  1.3301  1.8041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.14583855
  -Hartree energ DENC   =      -121.30536557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.21331312
  PAW double counting   =      3645.57849330    -3651.29957028
  entropy T*S    EENTRO =        -0.01173235
  eigenvalues    EBANDS =        42.79002261
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64536389 eV

  energy without entropy =      -54.63363154  energy(sigma->0) =      -54.63949772


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




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3883: real time    0.3883
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4118: real time    0.4118

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.9516953E-07  (-0.1720970E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8091846 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.14583855
  -Hartree energ DENC   =      -121.29969112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.21290539
  PAW double counting   =      3645.79206776    -3651.51301941
  entropy T*S    EENTRO =        -0.01173594
  eigenvalues    EBANDS =        42.78463406
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64536399 eV

  energy without entropy =      -54.63362805  energy(sigma->0) =      -54.63949602


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8180       2 -44.8180       3 -44.8180       4 -44.8180       5 -44.8180
       6 -44.8180       7 -44.8180       8 -44.8180
 
 
 
 E-fermi :  11.1083     XC(G=0): -13.6295     alpha+bet :-18.8091

 Fermi energy:        11.1082772842

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7812      2.00000
      2      -6.1667      2.00000
      3      -3.8312      2.00000
      4      -3.7083      2.00000
      5      -2.7620      2.00000
      6      -1.8647      2.00000
      7      -1.5393      2.00000
      8       0.7813      2.00000
      9       3.2268      2.00000
     10       4.1997      2.00000
     11       4.8139      2.00000
     12       6.0903      2.00000
     13       7.2094      2.00000
     14       8.8882      2.00000
     15       9.7574      2.00000
     16       9.9527      2.00000
     17      10.9718      1.94646
     18      11.1647      0.42450
     19      11.6209      0.00000
     20      13.3425      0.00000
     21      16.8642      0.00000
     22      18.7630      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5757      2.00000
      2      -7.5088      2.00000
      3      -6.6096      2.00000
      4      -3.6244      2.00000
      5      -3.3371      2.00000
      6      -0.1497      2.00000
      7       0.5642      2.00000
      8       1.1606      2.00000
      9       4.0045      2.00000
     10       4.4186      2.00000
     11       4.9957      2.00000
     12       5.1607      2.00000
     13       6.4437      2.00000
     14       7.5132      2.00000
     15       9.2293      2.00000
     16       9.2509      2.00000
     17      11.9351      0.00000
     18      12.3970      0.00000
     19      13.2907      0.00000
     20      15.2399      0.00000
     21      16.0853      0.00000
     22      19.1404      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2272      2.00000
      2      -8.1920      2.00000
      3      -6.5036      2.00000
      4      -4.3998      2.00000
      5      -2.6782      2.00000
      6      -0.7706      2.00000
      7       3.0445      2.00000
      8       3.5376      2.00000
      9       3.7805      2.00000
     10       4.0022      2.00000
     11       4.0118      2.00000
     12       4.7551      2.00000
     13       4.7778      2.00000
     14       5.3291      2.00000
     15       8.6493      2.00000
     16      10.2486      2.00000
     17      10.4079      2.00000
     18      15.1663      0.00000
     19      16.0981      0.00000
     20      16.1601      0.00000
     21      17.7990      0.00000
     22      18.4092      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6720      2.00000
      2      -5.5934      2.00000
      3      -5.2944      2.00000
      4      -5.0409      2.00000
      5      -1.8163      2.00000
      6      -0.9203      2.00000
      7       0.6242      2.00000
      8       0.7875      2.00000
      9       2.8335      2.00000
     10       3.3790      2.00000
     11       4.1369      2.00000
     12       5.0477      2.00000
     13       7.6695      2.00000
     14       8.2483      2.00000
     15       8.4998      2.00000
     16       9.5573      2.00000
     17      11.7954      0.00000
     18      12.4844      0.00000
     19      13.0281      0.00000
     20      14.1696      0.00000
     21      16.7278      0.00000
     22      19.0871      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5850      2.00000
      2      -8.6647      2.00000
      3      -3.7780      2.00000
      4      -2.9292      2.00000
      5      -2.7458      2.00000
      6      -1.9823      2.00000
      7      -1.3036      2.00000
      8       0.9156      2.00000
      9       3.4164      2.00000
     10       3.4368      2.00000
     11       4.1784      2.00000
     12       6.4084      2.00000
     13       7.1246      2.00000
     14       7.4770      2.00000
     15       9.9105      2.00000
     16      10.7998      1.99999
     17      11.8703      0.00000
     18      11.8890      0.00000
     19      14.7489      0.00000
     20      15.2237      0.00000
     21      16.8456      0.00000
     22      18.3163      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2018      2.00000
      2      -8.4565      2.00000
      3      -7.2391      2.00000
      4      -3.9563      2.00000
      5      -3.2136      2.00000
      6      -0.1909      2.00000
      7       1.2724      2.00000
      8       1.3502      2.00000
      9       2.2976      2.00000
     10       2.4879      2.00000
     11       3.7746      2.00000
     12       4.7558      2.00000
     13       7.2444      2.00000
     14       9.5775      2.00000
     15       9.6230      2.00000
     16      12.0110      0.00000
     17      12.3481      0.00000
     18      14.6032      0.00000
     19      15.2418      0.00000
     20      15.6846      0.00000
     21      16.0324      0.00000
     22      17.7508      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6363      2.00000
      2      -7.1784      2.00000
      3      -6.9979      2.00000
      4      -5.9352      2.00000
      5      -3.2409      2.00000
      6       0.5571      2.00000
      7       1.4322      2.00000
      8       1.9287      2.00000
      9       2.8957      2.00000
     10       3.4045      2.00000
     11       3.6687      2.00000
     12       4.6876      2.00000
     13       5.4854      2.00000
     14       6.2546      2.00000
     15      11.2897      0.01030
     16      12.1061      0.00000
     17      12.8896      0.00000
     18      15.9360      0.00000
     19      16.1218      0.00000
     20      16.9016      0.00000
     21      17.5836      0.00000
     22      18.1185      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7615      2.00000
      2      -7.7434      2.00000
      3      -5.1179      2.00000
      4      -4.8459      2.00000
      5      -1.8424      2.00000
      6      -0.1351      2.00000
      7       0.6397      2.00000
      8       0.6859      2.00000
      9       2.4624      2.00000
     10       2.4876      2.00000
     11       3.9974      2.00000
     12       5.0958      2.00000
     13       7.5341      2.00000
     14       7.6649      2.00000
     15       9.0410      2.00000
     16      10.7729      2.00000
     17      12.5124      0.00000
     18      14.0139      0.00000
     19      14.8889      0.00000
     20      16.4576      0.00000
     21      16.5942      0.00000
     22      17.9993      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7696      2.00000
      2      -8.4508      2.00000
      3      -4.0104      2.00000
      4      -2.7551      2.00000
      5      -2.4409      2.00000
      6      -1.5227      2.00000
      7      -0.1457      2.00000
      8       1.2273      2.00000
      9       1.6340      2.00000
     10       1.9697      2.00000
     11       2.3293      2.00000
     12       5.7805      2.00000
     13       8.8659      2.00000
     14       9.8486      2.00000
     15      10.2300      2.00000
     16      10.4021      2.00000
     17      12.3789      0.00000
     18      12.3999      0.00000
     19      14.0494      0.00000
     20      16.6662      0.00000
     21      17.2465      0.00000
     22      17.8593      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1837      2.00000
      2      -7.3199      2.00000
      3      -6.0159      2.00000
      4      -5.3024      2.00000
      5      -1.2866      2.00000
      6      -1.1845      2.00000
      7      -0.2399      2.00000
      8       0.4284      2.00000
      9       2.0893      2.00000
     10       2.5650      2.00000
     11       3.8259      2.00000
     12       4.4924      2.00000
     13       7.6937      2.00000
     14       9.2099      2.00000
     15      11.0879      1.22724
     16      13.8928      0.00000
     17      13.9610      0.00000
     18      13.9633      0.00000
     19      14.7954      0.00000
     20      15.3718      0.00000
     21      17.9980      0.00000
     22      18.1045      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3454      2.00000
      2      -8.1393      2.00000
      3      -7.9934      2.00000
      4      -6.3110      2.00000
      5      -1.3261      2.00000
      6      -0.1132      2.00000
      7       0.7375      2.00000
      8       2.7849      2.00000
      9       3.0673      2.00000
     10       3.3155      2.00000
     11       4.1757      2.00000
     12       4.4429      2.00000
     13       5.6206      2.00000
     14       6.7594      2.00000
     15       9.5489      2.00000
     16      11.3700      0.00021
     17      13.9399      0.00000
     18      14.6180      0.00000
     19      14.9057      0.00000
     20      16.2679      0.00000
     21      16.6892      0.00000
     22      17.8317      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0623      2.00000
      2      -8.7978      2.00000
      3      -5.4591      2.00000
      4      -5.4276      2.00000
      5      -0.4242      2.00000
      6       0.5257      2.00000
      7       0.7845      2.00000
      8       1.2921      2.00000
      9       1.7408      2.00000
     10       3.1922      2.00000
     11       4.7620      2.00000
     12       5.1239      2.00000
     13       6.2336      2.00000
     14       7.0667      2.00000
     15       9.4931      2.00000
     16       9.7820      2.00000
     17      12.2792      0.00000
     18      12.7459      0.00000
     19      12.9306      0.00000
     20      15.1196      0.00000
     21      18.7994      0.00000
     22      19.1215      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8486      2.00000
      2      -6.1592      2.00000
      3      -4.2960      2.00000
      4      -3.0123      2.00000
      5      -1.8655      2.00000
      6      -1.6505      2.00000
      7      -1.1563      2.00000
      8       0.6891      2.00000
      9       1.1779      2.00000
     10       2.3374      2.00000
     11       4.3413      2.00000
     12       6.0827      2.00000
     13       9.0784      2.00000
     14       9.5184      2.00000
     15       9.9411      2.00000
     16      10.2841      2.00000
     17      10.8853      1.99838
     18      10.9582      1.96626
     19      12.8078      0.00000
     20      14.9985      0.00000
     21      16.3333      0.00000
     22      19.4684      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9330      2.00000
      2      -6.7771      2.00000
      3      -6.2874      2.00000
      4      -4.3488      2.00000
      5      -1.3611      2.00000
      6      -0.7332      2.00000
      7      -0.2863      2.00000
      8       1.2032      2.00000
      9       1.5562      2.00000
     10       2.0810      2.00000
     11       5.1641      2.00000
     12       6.4753      2.00000
     13       8.2589      2.00000
     14       8.3531      2.00000
     15       8.7216      2.00000
     16      10.6463      2.00000
     17      12.1102      0.00000
     18      12.8977      0.00000
     19      13.5436      0.00000
     20      16.5462      0.00000
     21      17.2599      0.00000
     22      17.8105      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7000      2.00000
      2      -8.7503      2.00000
      3      -6.4573      2.00000
      4      -5.6542      2.00000
      5      -1.3072      2.00000
      6       0.1165      2.00000
      7       1.6652      2.00000
      8       2.9682      2.00000
      9       3.7664      2.00000
     10       4.4230      2.00000
     11       4.7640      2.00000
     12       4.9053      2.00000
     13       6.4122      2.00000
     14       6.5597      2.00000
     15       7.1377      2.00000
     16       7.3843      2.00000
     17      11.3632      0.00031
     18      13.6102      0.00000
     19      14.8615      0.00000
     20      15.8022      0.00000
     21      17.7584      0.00000
     22      18.1997      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4316      2.00000
      2      -6.1918      2.00000
      3      -5.8788      2.00000
      4      -5.5055      2.00000
      5      -1.2214      2.00000
      6       0.5501      2.00000
      7       0.9222      2.00000
      8       1.5176      2.00000
      9       2.9231      2.00000
     10       3.2999      2.00000
     11       3.6589      2.00000
     12       6.3340      2.00000
     13       7.1804      2.00000
     14       8.3780      2.00000
     15       8.7293      2.00000
     16       8.8188      2.00000
     17       9.5606      2.00000
     18      10.6162      2.00000
     19      11.5199      0.00000
     20      14.4815      0.00000
     21      18.9932      0.00000
     22      20.6596      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9191      2.00000
      2      -7.1955      2.00000
      3      -6.2149      2.00000
      4      -4.1094      2.00000
      5      -2.4815      2.00000
      6      -0.8036      2.00000
      7       0.8829      2.00000
      8       2.6939      2.00000
      9       3.2701      2.00000
     10       3.2894      2.00000
     11       3.5369      2.00000
     12       4.4379      2.00000
     13       6.4919      2.00000
     14       8.2784      2.00000
     15       8.9893      2.00000
     16      10.9816      1.92680
     17      11.5172      0.00000
     18      13.0182      0.00000
     19      13.5436      0.00000
     20      14.5541      0.00000
     21      16.1378      0.00000
     22      20.7402      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2648      2.00000
      2      -7.9219      2.00000
      3      -5.1167      2.00000
      4      -4.5590      2.00000
      5      -3.1093      2.00000
      6      -1.9394      2.00000
      7      -0.3677      2.00000
      8       2.1251      2.00000
      9       2.3925      2.00000
     10       3.2853      2.00000
     11       4.6142      2.00000
     12       4.6746      2.00000
     13       8.9490      2.00000
     14       9.7579      2.00000
     15      10.0894      2.00000
     16      11.0396      1.66843
     17      11.6139      0.00000
     18      13.5375      0.00000
     19      14.7906      0.00000
     20      14.8527      0.00000
     21      16.0533      0.00000
     22      19.7550      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8500      2.00000
      2      -8.4913      2.00000
      3      -8.3181      2.00000
      4      -2.6469      2.00000
      5      -2.4903      2.00000
      6      -0.5903      2.00000
      7       0.8223      2.00000
      8       1.0254      2.00000
      9       1.0738      2.00000
     10       2.5014      2.00000
     11       5.1283      2.00000
     12       6.6085      2.00000
     13       7.4368      2.00000
     14       8.4652      2.00000
     15       8.7238      2.00000
     16      10.3221      2.00000
     17      11.9478      0.00000
     18      14.7935      0.00000
     19      17.0436      0.00000
     20      17.3458      0.00000
     21      17.3877      0.00000
     22      17.6328      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2787      2.00000
      2      -8.6470      2.00000
      3      -6.1595      2.00000
      4      -4.2950      2.00000
      5      -1.0227      2.00000
      6      -0.8052      2.00000
      7       1.0474      2.00000
      8       2.9837      2.00000
      9       3.5599      2.00000
     10       3.7663      2.00000
     11       4.2665      2.00000
     12       4.4619      2.00000
     13       5.2547      2.00000
     14       5.7822      2.00000
     15       9.6294      2.00000
     16      10.1298      2.00000
     17      10.9444      1.97949
     18      13.8668      0.00000
     19      14.0661      0.00000
     20      14.8706      0.00000
     21      18.9741      0.00000
     22      19.5818      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9356      2.00000
      2      -7.6061      2.00000
      3      -5.8065      2.00000
      4      -5.7161      2.00000
      5      -3.4713      2.00000
      6      -0.8868      2.00000
      7      -0.1951      2.00000
      8       2.3720      2.00000
      9       2.7377      2.00000
     10       4.6132      2.00000
     11       5.0032      2.00000
     12       5.6683      2.00000
     13       7.6796      2.00000
     14       8.1713      2.00000
     15       8.7835      2.00000
     16      11.0362      1.69192
     17      11.7338      0.00000
     18      12.8343      0.00000
     19      14.9631      0.00000
     20      15.5571      0.00000
     21      16.6712      0.00000
     22      19.2281      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1642      2.00000
      2      -8.2595      2.00000
      3      -5.0358      2.00000
      4      -4.9643      2.00000
      5      -3.7139      2.00000
      6      -3.1177      2.00000
      7      -0.3752      2.00000
      8      -0.3207      2.00000
      9       2.0308      2.00000
     10       4.6836      2.00000
     11       5.0573      2.00000
     12       7.8780      2.00000
     13       9.5461      2.00000
     14       9.9791      2.00000
     15      10.7746      2.00000
     16      11.1203      0.86470
     17      11.4067      0.00002
     18      14.0408      0.00000
     19      15.0302      0.00000
     20      15.7381      0.00000
     21      16.1894      0.00000
     22      18.5988      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2558      2.00000
      2      -7.9024      2.00000
      3      -7.8183      2.00000
      4      -4.7455      2.00000
      5      -3.7820      2.00000
      6      -1.4453      2.00000
      7      -0.6670      2.00000
      8       0.9234      2.00000
      9       1.7802      2.00000
     10       4.5844      2.00000
     11       5.1847      2.00000
     12       6.7539      2.00000
     13       8.1140      2.00000
     14       8.7679      2.00000
     15      10.7933      1.99999
     16      11.7897      0.00000
     17      11.8585      0.00000
     18      15.5664      0.00000
     19      16.5973      0.00000
     20      16.9996      0.00000
     21      17.3038      0.00000
     22      18.2715      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5601      2.00000
      2      -7.4969      2.00000
      3      -6.8622      2.00000
      4      -6.0736      2.00000
      5      -2.8868      2.00000
      6      -1.0070      2.00000
      7       0.5575      2.00000
      8       3.3232      2.00000
      9       3.9183      2.00000
     10       4.8698      2.00000
     11       5.1538      2.00000
     12       5.3567      2.00000
     13       5.4379      2.00000
     14       6.8568      2.00000
     15       7.3406      2.00000
     16      10.6849      2.00000
     17      12.5982      0.00000
     18      14.9099      0.00000
     19      16.1305      0.00000
     20      16.8805      0.00000
     21      17.8179      0.00000
     22      18.6200      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6186      2.00000
      2      -8.1252      2.00000
      3      -7.2117      2.00000
      4      -3.8867      2.00000
      5      -2.1080      2.00000
      6      -0.6475      2.00000
      7      -0.2317      2.00000
      8       0.3248      2.00000
      9       1.7522      2.00000
     10       3.6996      2.00000
     11       4.6853      2.00000
     12       7.6919      2.00000
     13       8.0858      2.00000
     14       8.5677      2.00000
     15       9.1072      2.00000
     16      10.5531      2.00000
     17      10.7030      2.00000
     18      14.8236      0.00000
     19      15.2385      0.00000
     20      16.0734      0.00000
     21      17.9455      0.00000
     22      18.7231      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6033      2.00000
      2      -7.9103      2.00000
      3      -5.0948      2.00000
      4      -3.7659      2.00000
      5      -3.7429      2.00000
      6      -2.8966      2.00000
      7      -1.7206      2.00000
      8      -0.3555      2.00000
      9       2.2533      2.00000
     10       3.8215      2.00000
     11       3.9184      2.00000
     12       7.9817      2.00000
     13      10.1054      2.00000
     14      10.6626      2.00000
     15      10.8517      1.99971
     16      11.1987      0.20086
     17      12.8449      0.00000
     18      14.9330      0.00000
     19      15.9777      0.00000
     20      16.4115      0.00000
     21      17.5252      0.00000
     22      18.0946      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4355      2.00000
      2      -8.1299      2.00000
      3      -6.4609      2.00000
      4      -5.9923      2.00000
      5      -4.1049      2.00000
      6      -1.5577      2.00000
      7      -0.6451      2.00000
      8       1.9843      2.00000
      9       3.3311      2.00000
     10       3.3997      2.00000
     11       4.2946      2.00000
     12       8.1794      2.00000
     13       8.2590      2.00000
     14       9.0381      2.00000
     15       9.7981      2.00000
     16      10.1749      2.00000
     17      11.8256      0.00000
     18      14.9632      0.00000
     19      15.6802      0.00000
     20      16.0645      0.00000
     21      16.9147      0.00000
     22      19.6835      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3903      2.00000
      2      -8.1712      2.00000
      3      -7.8337      2.00000
      4      -6.4055      2.00000
      5      -2.9674      2.00000
      6       0.3182      2.00000
      7       2.8002      2.00000
      8       2.8434      2.00000
      9       3.2796      2.00000
     10       3.7492      2.00000
     11       4.6763      2.00000
     12       5.0975      2.00000
     13       5.8030      2.00000
     14       6.3278      2.00000
     15       9.0097      2.00000
     16       9.2550      2.00000
     17      13.6306      0.00000
     18      13.6645      0.00000
     19      14.2313      0.00000
     20      15.3628      0.00000
     21      17.4803      0.00000
     22      20.0168      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8155      2.00000
      2      -7.7243      2.00000
      3      -6.4859      2.00000
      4      -3.2813      2.00000
      5      -0.2113      2.00000
      6       0.0868      2.00000
      7       0.3977      2.00000
      8       0.7626      2.00000
      9       0.8656      2.00000
     10       1.8706      2.00000
     11       3.6173      2.00000
     12       5.4765      2.00000
     13       7.8103      2.00000
     14       9.2671      2.00000
     15       9.9756      2.00000
     16      11.0669      1.44145
     17      11.1401      0.65293
     18      11.9927      0.00000
     19      12.2711      0.00000
     20      16.2205      0.00000
     21      18.5725      0.00000
     22      20.9106      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4420      2.00000
      2      -7.7771      2.00000
      3      -5.3010      2.00000
      4      -4.2814      2.00000
      5      -2.0197      2.00000
      6      -0.9227      2.00000
      7      -0.3903      2.00000
      8       0.3401      2.00000
      9       0.4575      2.00000
     10       2.7918      2.00000
     11       3.4466      2.00000
     12       7.5219      2.00000
     13       8.5172      2.00000
     14      10.4572      2.00000
     15      10.5910      2.00000
     16      10.6832      2.00000
     17      12.3367      0.00000
     18      13.6592      0.00000
     19      14.8839      0.00000
     20      15.8714      0.00000
     21      17.1171      0.00000
     22      18.8246      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8368      2.00000
      2      -8.8320      2.00000
      3      -7.6481      2.00000
      4      -4.3024      2.00000
      5      -1.5534      2.00000
      6      -1.1891      2.00000
      7       0.9252      2.00000
      8       2.0213      2.00000
      9       2.0577      2.00000
     10       2.8569      2.00000
     11       4.6360      2.00000
     12       5.3421      2.00000
     13       7.7561      2.00000
     14       8.5815      2.00000
     15       8.8515      2.00000
     16      10.2069      2.00000
     17      12.6084      0.00000
     18      12.6766      0.00000
     19      15.7718      0.00000
     20      16.0543      0.00000
     21      16.9872      0.00000
     22      19.8543      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8772      2.00000
      2      -8.8974      2.00000
      3      -6.2546      2.00000
      4      -5.5576      2.00000
      5      -0.3596      2.00000
      6       1.0920      2.00000
      7       1.8899      2.00000
      8       2.1937      2.00000
      9       2.8851      2.00000
     10       3.5486      2.00000
     11       4.3849      2.00000
     12       4.7923      2.00000
     13       5.3251      2.00000
     14       6.4302      2.00000
     15       6.9481      2.00000
     16      10.7707      2.00000
     17      11.4015      0.00003
     18      12.9275      0.00000
     19      13.5300      0.00000
     20      13.9010      0.00000
     21      18.9391      0.00000
     22      21.9713      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
  9.413  12.499  -0.000   0.000   0.000   0.001  -0.004  -0.000
 12.499  16.596  -0.000   0.000   0.000   0.001  -0.005  -0.000
 -0.000  -0.000  -3.626   0.002  -0.003   7.092  -0.005   0.004
  0.000   0.000   0.002  -3.630   0.002  -0.005   7.098  -0.005
  0.000   0.000  -0.003   0.002  -3.622   0.004  -0.005   7.087
  0.001   0.001   7.092  -0.005   0.004 -15.964   0.013  -0.005
 -0.004  -0.005  -0.005   7.098  -0.005   0.013 -15.972   0.010
 -0.000  -0.000   0.004  -0.005   7.087  -0.005   0.010 -15.959
 total augmentation occupancy for first ion, spin component:           1
  8.624  -3.997  -0.080   0.667  -0.110  -0.017   0.110  -0.019
 -3.997   1.983   0.045  -0.387   0.057   0.010  -0.060   0.010
 -0.080   0.045   1.681   0.135   0.226   0.143  -0.005   0.036
  0.667  -0.387   0.135   1.912   0.026  -0.005   0.174  -0.011
 -0.110   0.057   0.226   0.026   1.380   0.036  -0.012   0.097
 -0.017   0.010   0.143  -0.005   0.036   0.015  -0.001   0.005
  0.110  -0.060  -0.005   0.174  -0.012  -0.001   0.019  -0.002
 -0.019   0.010   0.036  -0.011   0.097   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0546: real time    0.0546
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.1106: real time    0.1106
    STRESS:  cpu time    0.2871: real time    0.2871
    FORCOR:  cpu time    0.0276: real time    0.0276
    FORHAR:  cpu time    0.0065: real time    0.0065
    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   123.33301   123.33301   123.33301
  Ewald    -712.64725  -402.62326  -270.87749   236.90505    32.36331   -42.26030
  Hartree   -10.03876    57.63360    73.70399    51.41309    15.61640    -5.41075
  E(xc)    -124.78277  -123.75195  -123.57051     0.74259    -0.20435    -0.33561
  Local     220.43244  -126.20333  -251.99857  -264.80509   -45.60893    41.95200
  n-local   -28.89708   -30.17651   -31.61209     0.06472    -8.67936    -4.77198
  augment    -3.15627    -3.29292    -3.48322    -0.10198     0.01619     0.04618
  Kinetic   563.52309   534.60579   515.04257   -27.22093    60.51645    38.94480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.76640    29.52443    30.53770    -3.00255    54.01971    28.16435
  in kB    1043.61262  1109.68910  1147.77301  -112.85211  2030.35520  1058.56960
  external pressure =     1100.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.889E+01 -.116E+02 0.532E+02   0.879E+01 0.119E+02 -.546E+02   0.208E+00 -.217E+00 0.156E+01   0.876E-04 0.245E-03 0.205E-04
   0.889E+01 0.116E+02 -.532E+02   -.879E+01 -.119E+02 0.546E+02   -.208E+00 0.217E+00 -.156E+01   -.876E-04 -.245E-03 -.205E-04
   -.889E+01 -.116E+02 0.532E+02   0.879E+01 0.119E+02 -.546E+02   0.208E+00 -.217E+00 0.156E+01   0.876E-04 0.245E-03 0.205E-04
   0.889E+01 0.116E+02 -.532E+02   -.879E+01 -.119E+02 0.546E+02   -.208E+00 0.217E+00 -.156E+01   -.876E-04 -.245E-03 -.205E-04
   -.889E+01 -.116E+02 0.532E+02   0.879E+01 0.119E+02 -.546E+02   0.208E+00 -.217E+00 0.156E+01   0.876E-04 0.245E-03 0.205E-04
   0.889E+01 0.116E+02 -.532E+02   -.879E+01 -.119E+02 0.546E+02   -.208E+00 0.217E+00 -.156E+01   -.876E-04 -.245E-03 -.205E-04
   -.889E+01 -.116E+02 0.532E+02   0.879E+01 0.119E+02 -.546E+02   0.208E+00 -.217E+00 0.156E+01   0.876E-04 0.245E-03 0.205E-04
   0.889E+01 0.116E+02 -.532E+02   -.879E+01 -.119E+02 0.546E+02   -.208E+00 0.217E+00 -.156E+01   -.876E-04 -.245E-03 -.205E-04
 -----------------------------------------------------------------------------------------------
   0.268E-11 -.841E-12 0.926E-12   -.178E-14 0.355E-14 0.213E-13   0.555E-16 -.555E-16 0.444E-15   -.575E-13 0.395E-13 -.309E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38160     -1.09453      1.47202         0.104980      0.063843      0.109387
      2.45410     -0.75893      2.73796        -0.104980     -0.063843     -0.109387
      2.88721     -0.52330     -0.89556         0.104980      0.063843      0.109387
      2.95971     -0.18769      0.37037        -0.104980     -0.063843     -0.109387
      1.62479     -2.64687      0.37339         0.104980      0.063843      0.109387
      1.69729     -2.31126      1.63933        -0.104980     -0.063843     -0.109387
      4.16516     -2.42458      1.07628         0.104980      0.063843      0.109387
      4.23766     -2.08897      2.34222        -0.104980     -0.063843     -0.109387
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.64536399 eV

  energy  without entropy=      -54.63362805  energy(sigma->0) =      -54.63949602
 
 d Force = 0.3801588E-04[ 0.113E-05, 0.749E-04]  d Energy = 0.3795871E-04 0.572E-07
 d Force =-0.1450786E+00[-0.145E+00,-0.145E+00]  d Ewald  =-0.1450787E+00 0.610E-07


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


    POTLOK:  cpu time    0.0284: real time    0.0284


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




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


    WAVPRE:  cpu time    0.0061: real time    0.0061
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0255: real time    0.0255
     LOOP+:  cpu time    2.6768: real time    2.6769


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0260: real time    0.0260
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.6105: real time    0.6106
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6991: real time    0.6991

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1186587E-02  (-0.8471588E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8108675 magnetization 

 Broyden mixing:
  rms(total) = 0.98548E-02    rms(broyden)= 0.98511E-02
  rms(prec ) = 0.21313E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.55730123
  -Hartree energ DENC   =      -121.55247961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22758409
  PAW double counting   =      3646.09772648    -3651.81864331
  entropy T*S    EENTRO =        -0.01167151
  eigenvalues    EBANDS =        42.43292078
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64655048 eV

  energy without entropy =      -54.63487897  energy(sigma->0) =      -54.64071473


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0286
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7139: real time    0.7139
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0769: real time    0.0769
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8236: real time    0.8236

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) : 0.7863156E-04  (-0.1134435E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8107478 magnetization 

 Broyden mixing:
  rms(total) = 0.57058E-02    rms(broyden)= 0.57055E-02
  rms(prec ) = 0.11617E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8194
  1.8194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.55730123
  -Hartree energ DENC   =      -121.66314610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.23575539
  PAW double counting   =      3649.38107796    -3655.10466543
  entropy T*S    EENTRO =        -0.01160789
  eigenvalues    EBANDS =        42.53810164
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64647185 eV

  energy without entropy =      -54.63486396  energy(sigma->0) =      -54.64066790


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0273: real time    0.0273
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.5075: real time    0.5076
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5798: real time    0.5798

 eigenvalue-minimisations  :  1534
 total energy-change (2. order) : 0.6169484E-04  (-0.1508051E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8105253 magnetization 

 Broyden mixing:
  rms(total) = 0.10738E-02    rms(broyden)= 0.10737E-02
  rms(prec ) = 0.18526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5460
  1.1920  1.9000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.55730123
  -Hartree energ DENC   =      -121.75745388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.24276787
  PAW double counting   =      3654.68594504    -3660.41192569
  entropy T*S    EENTRO =        -0.01155078
  eigenvalues    EBANDS =        42.62779471
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64641015 eV

  energy without entropy =      -54.63485938  energy(sigma->0) =      -54.64063476


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




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0212: real time    0.0212
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4926: real time    0.4926
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0412: real time    0.0503
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5582: real time    0.5674

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.7842771E-06  (-0.1780504E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8105371 magnetization 

 Broyden mixing:
  rms(total) = 0.64312E-03    rms(broyden)= 0.64311E-03
  rms(prec ) = 0.89685E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8797
  2.8021  1.1522  1.6849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.55730123
  -Hartree energ DENC   =      -121.74113759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.24159442
  PAW double counting   =      3655.33427465    -3661.05989309
  entropy T*S    EENTRO =        -0.01155994
  eigenvalues    EBANDS =        42.61229803
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64641094 eV

  energy without entropy =      -54.63485100  energy(sigma->0) =      -54.64063097


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




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0215: real time    0.0215
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3385: real time    0.3385
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3626: real time    0.3626

 eigenvalue-minimisations  :   914
 total energy-change (2. order) :-0.3534262E-06  (-0.5831368E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8105371 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.55730123
  -Hartree energ DENC   =      -121.73956437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.24152357
  PAW double counting   =      3656.52013674    -3662.24573545
  entropy T*S    EENTRO =        -0.01156057
  eigenvalues    EBANDS =        42.61077620
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64641129 eV

  energy without entropy =      -54.63485072  energy(sigma->0) =      -54.64063100


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8154       2 -44.8154       3 -44.8154       4 -44.8154       5 -44.8154
       6 -44.8154       7 -44.8154       8 -44.8154
 
 
 
 E-fermi :  11.1045     XC(G=0): -13.6270     alpha+bet :-18.8091

 Fermi energy:        11.1045051994

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7838      2.00000
      2      -6.1767      2.00000
      3      -3.8516      2.00000
      4      -3.7152      2.00000
      5      -2.7512      2.00000
      6      -1.8682      2.00000
      7      -1.5407      2.00000
      8       0.7916      2.00000
      9       3.2082      2.00000
     10       4.2130      2.00000
     11       4.7988      2.00000
     12       6.0730      2.00000
     13       7.2034      2.00000
     14       8.9087      2.00000
     15       9.7390      2.00000
     16       9.9637      2.00000
     17      10.9747      1.93368
     18      11.1505      0.51537
     19      11.6490      0.00000
     20      13.3206      0.00000
     21      16.8458      0.00000
     22      18.7838      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5785      2.00000
      2      -7.5129      2.00000
      3      -6.6207      2.00000
      4      -3.6418      2.00000
      5      -3.3259      2.00000
      6      -0.1496      2.00000
      7       0.5700      2.00000
      8       1.1554      2.00000
      9       4.0048      2.00000
     10       4.4069      2.00000
     11       4.9979      2.00000
     12       5.1455      2.00000
     13       6.4357      2.00000
     14       7.4990      2.00000
     15       9.2162      2.00000
     16       9.2311      2.00000
     17      11.9520      0.00000
     18      12.4134      0.00000
     19      13.3179      0.00000
     20      15.2218      0.00000
     21      16.0841      0.00000
     22      19.1240      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2303      2.00000
      2      -8.1954      2.00000
      3      -6.5155      2.00000
      4      -4.4127      2.00000
      5      -2.6670      2.00000
      6      -0.7591      2.00000
      7       3.0347      2.00000
      8       3.5246      2.00000
      9       3.7662      2.00000
     10       4.0007      2.00000
     11       4.0188      2.00000
     12       4.7503      2.00000
     13       4.7631      2.00000
     14       5.3124      2.00000
     15       8.6416      2.00000
     16      10.2411      2.00000
     17      10.4221      2.00000
     18      15.1852      0.00000
     19      16.0898      0.00000
     20      16.1775      0.00000
     21      17.7979      0.00000
     22      18.3892      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6746      2.00000
      2      -5.6068      2.00000
      3      -5.3049      2.00000
      4      -5.0454      2.00000
      5      -1.8055      2.00000
      6      -0.9090      2.00000
      7       0.6139      2.00000
      8       0.7809      2.00000
      9       2.8137      2.00000
     10       3.3662      2.00000
     11       4.1492      2.00000
     12       5.0391      2.00000
     13       7.6768      2.00000
     14       8.2463      2.00000
     15       8.4824      2.00000
     16       9.5511      2.00000
     17      11.8137      0.00000
     18      12.4830      0.00000
     19      13.0499      0.00000
     20      14.1514      0.00000
     21      16.7065      0.00000
     22      19.0967      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5879      2.00000
      2      -8.6701      2.00000
      3      -3.7886      2.00000
      4      -2.9543      2.00000
      5      -2.7461      2.00000
      6      -1.9756      2.00000
      7      -1.3004      2.00000
      8       0.9257      2.00000
      9       3.4230      2.00000
     10       3.4268      2.00000
     11       4.1747      2.00000
     12       6.3901      2.00000
     13       7.1154      2.00000
     14       7.4706      2.00000
     15       9.8923      2.00000
     16      10.7837      1.99999
     17      11.8899      0.00000
     18      11.9069      0.00000
     19      14.7670      0.00000
     20      15.2090      0.00000
     21      16.8369      0.00000
     22      18.3262      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2051      2.00000
      2      -8.4628      2.00000
      3      -7.2434      2.00000
      4      -3.9683      2.00000
      5      -3.2083      2.00000
      6      -0.1997      2.00000
      7       1.2682      2.00000
      8       1.3433      2.00000
      9       2.2945      2.00000
     10       2.4919      2.00000
     11       3.7679      2.00000
     12       4.7721      2.00000
     13       7.2297      2.00000
     14       9.5630      2.00000
     15       9.5940      2.00000
     16      11.9929      0.00000
     17      12.3642      0.00000
     18      14.6194      0.00000
     19      15.2620      0.00000
     20      15.6818      0.00000
     21      16.0264      0.00000
     22      17.7616      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6395      2.00000
      2      -7.1875      2.00000
      3      -7.0020      2.00000
      4      -5.9430      2.00000
      5      -3.2348      2.00000
      6       0.5499      2.00000
      7       1.4432      2.00000
      8       1.9230      2.00000
      9       2.8884      2.00000
     10       3.4017      2.00000
     11       3.6592      2.00000
     12       4.7076      2.00000
     13       5.4652      2.00000
     14       6.2207      2.00000
     15      11.2806      0.01275
     16      12.1130      0.00000
     17      12.8800      0.00000
     18      15.9337      0.00000
     19      16.1368      0.00000
     20      16.9202      0.00000
     21      17.5911      0.00000
     22      18.1036      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7643      2.00000
      2      -7.7493      2.00000
      3      -5.1325      2.00000
      4      -4.8520      2.00000
      5      -1.8349      2.00000
      6      -0.1255      2.00000
      7       0.6372      2.00000
      8       0.6812      2.00000
      9       2.4525      2.00000
     10       2.4916      2.00000
     11       3.9834      2.00000
     12       5.0854      2.00000
     13       7.5205      2.00000
     14       7.6610      2.00000
     15       9.0179      2.00000
     16      10.7876      1.99999
     17      12.5049      0.00000
     18      14.0273      0.00000
     19      14.9106      0.00000
     20      16.4538      0.00000
     21      16.5742      0.00000
     22      18.0253      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7731      2.00000
      2      -8.4545      2.00000
      3      -4.0260      2.00000
      4      -2.7529      2.00000
      5      -2.4618      2.00000
      6      -1.5190      2.00000
      7      -0.1395      2.00000
      8       1.2276      2.00000
      9       1.6319      2.00000
     10       1.9664      2.00000
     11       2.3324      2.00000
     12       5.7689      2.00000
     13       8.8544      2.00000
     14       9.8435      2.00000
     15      10.2123      2.00000
     16      10.3867      2.00000
     17      12.3917      0.00000
     18      12.4149      0.00000
     19      14.0688      0.00000
     20      16.6652      0.00000
     21      17.2620      0.00000
     22      17.8543      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1874      2.00000
      2      -7.3242      2.00000
      3      -6.0224      2.00000
      4      -5.3098      2.00000
      5      -1.2842      2.00000
      6      -1.1957      2.00000
      7      -0.2472      2.00000
      8       0.4329      2.00000
      9       2.0875      2.00000
     10       2.5759      2.00000
     11       3.8171      2.00000
     12       4.4868      2.00000
     13       7.6835      2.00000
     14       9.1833      2.00000
     15      11.0793      1.27815
     16      13.9009      0.00000
     17      13.9489      0.00000
     18      13.9723      0.00000
     19      14.7997      0.00000
     20      15.3854      0.00000
     21      18.0072      0.00000
     22      18.0892      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3500      2.00000
      2      -8.1443      2.00000
      3      -7.9976      2.00000
      4      -6.3167      2.00000
      5      -1.3272      2.00000
      6      -0.1169      2.00000
      7       0.7307      2.00000
      8       2.7814      2.00000
      9       3.0833      2.00000
     10       3.3295      2.00000
     11       4.1696      2.00000
     12       4.4382      2.00000
     13       5.5918      2.00000
     14       6.7285      2.00000
     15       9.5334      2.00000
     16      11.3558      0.00038
     17      13.9599      0.00000
     18      14.6216      0.00000
     19      14.9213      0.00000
     20      16.2837      0.00000
     21      16.7044      0.00000
     22      17.8389      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0663      2.00000
      2      -8.8014      2.00000
      3      -5.4667      2.00000
      4      -5.4350      2.00000
      5      -0.4339      2.00000
      6       0.5279      2.00000
      7       0.7828      2.00000
      8       1.2961      2.00000
      9       1.7520      2.00000
     10       3.1810      2.00000
     11       4.7589      2.00000
     12       5.1108      2.00000
     13       6.2242      2.00000
     14       7.0577      2.00000
     15       9.4693      2.00000
     16       9.7540      2.00000
     17      12.3001      0.00000
     18      12.7747      0.00000
     19      12.9467      0.00000
     20      15.1259      0.00000
     21      18.8152      0.00000
     22      19.1244      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8514      2.00000
      2      -6.1654      2.00000
      3      -4.3118      2.00000
      4      -3.0217      2.00000
      5      -1.8689      2.00000
      6      -1.6532      2.00000
      7      -1.1499      2.00000
      8       0.6958      2.00000
      9       1.1653      2.00000
     10       2.3463      2.00000
     11       4.3340      2.00000
     12       6.0565      2.00000
     13       9.0929      2.00000
     14       9.5119      2.00000
     15       9.9243      2.00000
     16      10.3159      2.00000
     17      10.9026      1.99570
     18      10.9436      1.97715
     19      12.8093      0.00000
     20      14.9821      0.00000
     21      16.3103      0.00000
     22      19.5015      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9359      2.00000
      2      -6.7822      2.00000
      3      -6.2946      2.00000
      4      -4.3631      2.00000
      5      -1.3648      2.00000
      6      -0.7238      2.00000
      7      -0.2801      2.00000
      8       1.1936      2.00000
      9       1.5587      2.00000
     10       2.0794      2.00000
     11       5.1476      2.00000
     12       6.4648      2.00000
     13       8.2386      2.00000
     14       8.3400      2.00000
     15       8.7204      2.00000
     16      10.6339      2.00000
     17      12.1233      0.00000
     18      12.9125      0.00000
     19      13.5626      0.00000
     20      16.5447      0.00000
     21      17.2421      0.00000
     22      17.8325      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7037      2.00000
      2      -8.7537      2.00000
      3      -6.4654      2.00000
      4      -5.6624      2.00000
      5      -1.3042      2.00000
      6       0.1273      2.00000
      7       1.6595      2.00000
      8       2.9610      2.00000
      9       3.7522      2.00000
     10       4.4430      2.00000
     11       4.7520      2.00000
     12       4.9011      2.00000
     13       6.3813      2.00000
     14       6.5418      2.00000
     15       7.1280      2.00000
     16       7.3730      2.00000
     17      11.3846      0.00007
     18      13.6303      0.00000
     19      14.8625      0.00000
     20      15.8247      0.00000
     21      17.7628      0.00000
     22      18.1985      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4346      2.00000
      2      -6.1980      2.00000
      3      -5.8884      2.00000
      4      -5.5102      2.00000
      5      -1.2168      2.00000
      6       0.5537      2.00000
      7       0.9074      2.00000
      8       1.5088      2.00000
      9       2.9269      2.00000
     10       3.2810      2.00000
     11       3.6740      2.00000
     12       6.3123      2.00000
     13       7.1699      2.00000
     14       8.3733      2.00000
     15       8.7223      2.00000
     16       8.8396      2.00000
     17       9.5312      2.00000
     18      10.6344      2.00000
     19      11.5501      0.00000
     20      14.4773      0.00000
     21      18.9828      0.00000
     22      20.6430      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9223      2.00000
      2      -7.2038      2.00000
      3      -6.2239      2.00000
      4      -4.1146      2.00000
      5      -2.4732      2.00000
      6      -0.8099      2.00000
      7       0.8941      2.00000
      8       2.6757      2.00000
      9       3.2755      2.00000
     10       3.2828      2.00000
     11       3.5241      2.00000
     12       4.4320      2.00000
     13       6.4859      2.00000
     14       8.2646      2.00000
     15       8.9619      2.00000
     16      10.9932      1.88454
     17      11.5365      0.00000
     18      13.0309      0.00000
     19      13.5681      0.00000
     20      14.5548      0.00000
     21      16.1068      0.00000
     22      20.7332      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2678      2.00000
      2      -7.9290      2.00000
      3      -5.1240      2.00000
      4      -4.5717      2.00000
      5      -3.1016      2.00000
      6      -1.9410      2.00000
      7      -0.3712      2.00000
      8       2.1284      2.00000
      9       2.3946      2.00000
     10       3.2845      2.00000
     11       4.6000      2.00000
     12       4.6642      2.00000
     13       8.9317      2.00000
     14       9.7473      2.00000
     15      10.0697      2.00000
     16      11.0240      1.74503
     17      11.6330      0.00000
     18      13.5614      0.00000
     19      14.7827      0.00000
     20      14.8695      0.00000
     21      16.0489      0.00000
     22      19.7841      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8565      2.00000
      2      -8.4943      2.00000
      3      -8.3228      2.00000
      4      -2.6664      2.00000
      5      -2.4822      2.00000
      6      -0.5903      2.00000
      7       0.8220      2.00000
      8       1.0171      2.00000
      9       1.0815      2.00000
     10       2.5041      2.00000
     11       5.1108      2.00000
     12       6.5894      2.00000
     13       7.4228      2.00000
     14       8.4500      2.00000
     15       8.7171      2.00000
     16      10.3417      2.00000
     17      11.9406      0.00000
     18      14.8008      0.00000
     19      17.0603      0.00000
     20      17.3590      0.00000
     21      17.3930      0.00000
     22      17.6567      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2824      2.00000
      2      -8.6538      2.00000
      3      -6.1629      2.00000
      4      -4.3065      2.00000
      5      -1.0151      2.00000
      6      -0.7953      2.00000
      7       1.0379      2.00000
      8       2.9693      2.00000
      9       3.5791      2.00000
     10       3.7506      2.00000
     11       4.2724      2.00000
     12       4.4511      2.00000
     13       5.2330      2.00000
     14       5.7471      2.00000
     15       9.6520      2.00000
     16      10.1261      2.00000
     17      10.9432      1.97749
     18      13.8676      0.00000
     19      14.0819      0.00000
     20      14.8932      0.00000
     21      18.9578      0.00000
     22      19.5896      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9384      2.00000
      2      -7.6157      2.00000
      3      -5.8114      2.00000
      4      -5.7284      2.00000
      5      -3.4610      2.00000
      6      -0.8901      2.00000
      7      -0.1835      2.00000
      8       2.3603      2.00000
      9       2.7310      2.00000
     10       4.5957      2.00000
     11       5.0182      2.00000
     12       5.6628      2.00000
     13       7.6608      2.00000
     14       8.1493      2.00000
     15       8.7657      2.00000
     16      11.0248      1.74029
     17      11.7482      0.00000
     18      12.8541      0.00000
     19      14.9492      0.00000
     20      15.5507      0.00000
     21      16.6873      0.00000
     22      19.2692      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1669      2.00000
      2      -8.2699      2.00000
      3      -5.0443      2.00000
      4      -4.9535      2.00000
      5      -3.7137      2.00000
      6      -3.1378      2.00000
      7      -0.3818      2.00000
      8      -0.3217      2.00000
      9       2.0419      2.00000
     10       4.6671      2.00000
     11       5.0711      2.00000
     12       7.8764      2.00000
     13       9.5268      2.00000
     14       9.9649      2.00000
     15      10.7644      2.00000
     16      11.1042      1.00334
     17      11.4043      0.00002
     18      14.0383      0.00000
     19      15.0101      0.00000
     20      15.7491      0.00000
     21      16.2013      0.00000
     22      18.6141      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2663      2.00000
      2      -7.9065      2.00000
      3      -7.8211      2.00000
      4      -4.7348      2.00000
      5      -3.7970      2.00000
      6      -1.4522      2.00000
      7      -0.6703      2.00000
      8       0.9297      2.00000
      9       1.7781      2.00000
     10       4.5705      2.00000
     11       5.1958      2.00000
     12       6.7458      2.00000
     13       8.0952      2.00000
     14       8.7510      2.00000
     15      10.7916      1.99999
     16      11.7827      0.00000
     17      11.8516      0.00000
     18      15.5815      0.00000
     19      16.5806      0.00000
     20      16.9896      0.00000
     21      17.3061      0.00000
     22      18.2503      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5633      2.00000
      2      -7.5074      2.00000
      3      -6.8656      2.00000
      4      -6.0842      2.00000
      5      -2.8762      2.00000
      6      -0.9954      2.00000
      7       0.5502      2.00000
      8       3.3306      2.00000
      9       3.9191      2.00000
     10       4.8495      2.00000
     11       5.1385      2.00000
     12       5.3407      2.00000
     13       5.4244      2.00000
     14       6.8381      2.00000
     15       7.3341      2.00000
     16      10.7036      2.00000
     17      12.5935      0.00000
     18      14.9058      0.00000
     19      16.1193      0.00000
     20      16.8923      0.00000
     21      17.8306      0.00000
     22      18.6223      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6244      2.00000
      2      -8.1280      2.00000
      3      -7.2168      2.00000
      4      -3.9034      2.00000
      5      -2.0999      2.00000
      6      -0.6392      2.00000
      7      -0.2331      2.00000
      8       0.3171      2.00000
      9       1.7493      2.00000
     10       3.7024      2.00000
     11       4.6679      2.00000
     12       7.6834      2.00000
     13       8.0817      2.00000
     14       8.5374      2.00000
     15       9.0845      2.00000
     16      10.5818      2.00000
     17      10.6931      2.00000
     18      14.8445      0.00000
     19      15.2524      0.00000
     20      16.0732      0.00000
     21      17.9567      0.00000
     22      18.7058      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6092      2.00000
      2      -7.9131      2.00000
      3      -5.1049      2.00000
      4      -3.7646      2.00000
      5      -3.7364      2.00000
      6      -2.9148      2.00000
      7      -1.7276      2.00000
      8      -0.3585      2.00000
      9       2.2635      2.00000
     10       3.8091      2.00000
     11       3.9277      2.00000
     12       7.9775      2.00000
     13      10.0853      2.00000
     14      10.6533      2.00000
     15      10.8356      1.99986
     16      11.1904      0.22452
     17      12.8414      0.00000
     18      14.9477      0.00000
     19      15.9703      0.00000
     20      16.4252      0.00000
     21      17.5102      0.00000
     22      18.1185      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4431      2.00000
      2      -8.1332      2.00000
      3      -6.4654      2.00000
      4      -6.0013      2.00000
      5      -4.0982      2.00000
      6      -1.5632      2.00000
      7      -0.6517      2.00000
      8       1.9942      2.00000
      9       3.3234      2.00000
     10       3.3853      2.00000
     11       4.3094      2.00000
     12       8.1767      2.00000
     13       8.2443      2.00000
     14       9.0092      2.00000
     15       9.7863      2.00000
     16      10.1633      2.00000
     17      11.8170      0.00000
     18      14.9717      0.00000
     19      15.6890      0.00000
     20      16.0767      0.00000
     21      16.9236      0.00000
     22      19.6896      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3970      2.00000
      2      -8.1752      2.00000
      3      -7.8371      2.00000
      4      -6.4168      2.00000
      5      -2.9589      2.00000
      6       0.3294      2.00000
      7       2.7963      2.00000
      8       2.8301      2.00000
      9       3.2817      2.00000
     10       3.7589      2.00000
     11       4.6679      2.00000
     12       5.0871      2.00000
     13       5.7752      2.00000
     14       6.3061      2.00000
     15       8.9911      2.00000
     16       9.2449      2.00000
     17      13.6355      0.00000
     18      13.6876      0.00000
     19      14.2441      0.00000
     20      15.3778      0.00000
     21      17.4915      0.00000
     22      20.0327      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8194      2.00000
      2      -7.7305      2.00000
      3      -6.4898      2.00000
      4      -3.2902      2.00000
      5      -0.2227      2.00000
      6       0.0803      2.00000
      7       0.4067      2.00000
      8       0.7649      2.00000
      9       0.8636      2.00000
     10       1.8783      2.00000
     11       3.6017      2.00000
     12       5.4567      2.00000
     13       7.8022      2.00000
     14       9.2386      2.00000
     15       9.9724      2.00000
     16      11.0740      1.33406
     17      11.1669      0.37762
     18      12.0011      0.00000
     19      12.2874      0.00000
     20      16.2297      0.00000
     21      18.5562      0.00000
     22      20.8992      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4458      2.00000
      2      -7.7812      2.00000
      3      -5.3106      2.00000
      4      -4.2913      2.00000
      5      -2.0210      2.00000
      6      -0.9174      2.00000
      7      -0.3928      2.00000
      8       0.3321      2.00000
      9       0.4635      2.00000
     10       2.7859      2.00000
     11       3.4424      2.00000
     12       7.5145      2.00000
     13       8.4880      2.00000
     14      10.4397      2.00000
     15      10.5728      2.00000
     16      10.7118      2.00000
     17      12.3282      0.00000
     18      13.6733      0.00000
     19      14.9012      0.00000
     20      15.8724      0.00000
     21      17.1361      0.00000
     22      18.8389      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8411      2.00000
      2      -8.8363      2.00000
      3      -7.6543      2.00000
      4      -4.3101      2.00000
      5      -1.5599      2.00000
      6      -1.1868      2.00000
      7       0.9333      2.00000
      8       2.0210      2.00000
      9       2.0634      2.00000
     10       2.8506      2.00000
     11       4.6179      2.00000
     12       5.3326      2.00000
     13       7.7384      2.00000
     14       8.5713      2.00000
     15       8.8262      2.00000
     16      10.1975      2.00000
     17      12.6309      0.00000
     18      12.6883      0.00000
     19      15.7723      0.00000
     20      16.0775      0.00000
     21      17.0100      0.00000
     22      19.8616      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8819      2.00000
      2      -8.9024      2.00000
      3      -6.2601      2.00000
      4      -5.5620      2.00000
      5      -0.3611      2.00000
      6       1.0834      2.00000
      7       1.9033      2.00000
      8       2.2081      2.00000
      9       2.8784      2.00000
     10       3.5430      2.00000
     11       4.3726      2.00000
     12       4.7869      2.00000
     13       5.2937      2.00000
     14       6.4002      2.00000
     15       6.9454      2.00000
     16      10.7667      2.00000
     17      11.4215      0.00001
     18      12.9454      0.00000
     19      13.5549      0.00000
     20      13.9103      0.00000
     21      18.9300      0.00000
     22      21.9700      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
  9.413  12.499  -0.000   0.000   0.000   0.001  -0.004  -0.000
 12.499  16.596  -0.000   0.000   0.000   0.001  -0.005  -0.000
 -0.000  -0.000  -3.626   0.002  -0.003   7.091  -0.005   0.004
  0.000   0.000   0.002  -3.630   0.002  -0.005   7.098  -0.005
  0.000   0.000  -0.003   0.002  -3.622   0.004  -0.005   7.087
  0.001   0.001   7.091  -0.005   0.004 -15.962   0.013  -0.004
 -0.004  -0.005  -0.005   7.098  -0.005   0.013 -15.971   0.010
 -0.000  -0.000   0.004  -0.005   7.087  -0.004   0.010 -15.957
 total augmentation occupancy for first ion, spin component:           1
  8.643  -4.008  -0.076   0.676  -0.113  -0.016   0.111  -0.020
 -4.008   1.988   0.043  -0.392   0.060   0.010  -0.060   0.011
 -0.076   0.043   1.681   0.139   0.226   0.143  -0.005   0.036
  0.676  -0.392   0.139   1.919   0.027  -0.005   0.174  -0.011
 -0.113   0.060   0.226   0.027   1.379   0.036  -0.011   0.097
 -0.016   0.010   0.143  -0.005   0.036   0.015  -0.001   0.005
  0.111  -0.060  -0.005   0.174  -0.011  -0.001   0.019  -0.002
 -0.020   0.011   0.036  -0.011   0.097   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0412: real time    0.0412
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.1039: real time    0.1039
    STRESS:  cpu time    0.2510: real time    0.2510
    FORCOR:  cpu time    0.0216: real time    0.0216
    FORHAR:  cpu time    0.0079: real time    0.0079
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   123.33301   123.33301   123.33301
  Ewald    -712.75045  -403.67850  -269.13051   236.11421    34.10721   -41.95310
  Hartree    -9.86582    57.71284    73.89280    51.33569    15.89195    -5.34839
  E(xc)    -124.81688  -123.78860  -123.60213     0.74049    -0.20222    -0.33486
  Local     220.37253  -125.51971  -253.42578  -264.16468   -47.34968    41.65352
  n-local   -28.91720   -30.26872   -31.70340     0.02459    -8.71840    -4.75544
  augment    -3.16313    -3.29792    -3.49693    -0.10053     0.01389     0.04533
  Kinetic   563.54187   535.10965   515.22416   -26.98925    60.54722    38.85646
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.73393    29.60206    31.09123    -3.03948    54.28997    28.16352
  in kB    1042.39212  1112.60680  1168.57779  -114.24025  2040.51301  1058.53865
  external pressure =     1107.86 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.909E+01 -.114E+02 0.537E+02   0.899E+01 0.116E+02 -.552E+02   0.149E+00 -.238E+00 0.150E+01   0.258E-03 0.348E-03 0.196E-03
   0.909E+01 0.114E+02 -.537E+02   -.899E+01 -.116E+02 0.552E+02   -.149E+00 0.238E+00 -.150E+01   -.258E-03 -.348E-03 -.196E-03
   -.909E+01 -.114E+02 0.537E+02   0.899E+01 0.116E+02 -.552E+02   0.149E+00 -.238E+00 0.150E+01   0.258E-03 0.348E-03 0.196E-03
   0.909E+01 0.114E+02 -.537E+02   -.899E+01 -.116E+02 0.552E+02   -.149E+00 0.238E+00 -.150E+01   -.258E-03 -.348E-03 -.196E-03
   -.909E+01 -.114E+02 0.537E+02   0.899E+01 0.116E+02 -.552E+02   0.149E+00 -.238E+00 0.150E+01   0.258E-03 0.348E-03 0.196E-03
   0.909E+01 0.114E+02 -.537E+02   -.899E+01 -.116E+02 0.552E+02   -.149E+00 0.238E+00 -.150E+01   -.258E-03 -.348E-03 -.196E-03
   -.909E+01 -.114E+02 0.537E+02   0.899E+01 0.116E+02 -.552E+02   0.149E+00 -.238E+00 0.150E+01   0.258E-03 0.348E-03 0.196E-03
   0.909E+01 0.114E+02 -.537E+02   -.899E+01 -.116E+02 0.552E+02   -.149E+00 0.238E+00 -.150E+01   -.258E-03 -.348E-03 -.196E-03
 -----------------------------------------------------------------------------------------------
   -.839E-12 0.105E-11 0.652E-12   0.178E-14 0.888E-14 0.142E-13   0.833E-16 0.278E-16 -.222E-15   0.710E-14 0.241E-14 -.179E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38287     -1.09440      1.47359         0.049305     -0.031109     -0.072547
      2.45284     -0.75906      2.73639        -0.049305      0.031109      0.072547
      2.88848     -0.52317     -0.89399         0.049305     -0.031109     -0.072547
      2.95845     -0.18782      0.36880        -0.049305      0.031109      0.072547
      1.62605     -2.64674      0.37496         0.049305     -0.031109     -0.072547
      1.69602     -2.31139      1.63776        -0.049305      0.031109      0.072547
      4.16643     -2.42445      1.07785         0.049305     -0.031109     -0.072547
      4.23640     -2.08910      2.34065        -0.049305      0.031109      0.072547
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.64641129 eV

  energy  without entropy=      -54.63485072  energy(sigma->0) =      -54.64063100
 
 d Force = 0.1030978E-02[-0.444E-03, 0.251E-02]  d Energy = 0.1047303E-02-0.163E-04
 d Force =-0.5885428E+00[-0.591E+00,-0.586E+00]  d Ewald  =-0.5885373E+00-0.545E-05


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


    POTLOK:  cpu time    0.0315: real time    0.0315


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001047  1 .order   -0.001031   -0.002506    0.000444
  (g-gl).g = 0.110E-01      g.g   = 0.104E-01  gl.gl    = 0.934E-01
 g(Force)  = 0.104E-01   g(Stress)= 0.000E+00 ortho     = 0.514E-04
 gamma     =   0.11823
 trial     =   0.23983
 opt step  =   0.20471  (harmonic =   0.20371) maximal distance =0.00134159
 next E    =   -54.646444   (d E  =  -0.00108)


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


    WAVPRE:  cpu time    0.0072: real time    0.0072
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0223: real time    0.0223
     LOOP+:  cpu time    3.5166: real time    3.5258


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0215: real time    0.0215
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5752: real time    0.5753
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0575: real time    0.0575
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6577: real time    0.6577

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.3600119E-04  (-0.1814067E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8102927 magnetization 

 Broyden mixing:
  rms(total) = 0.14310E-02    rms(broyden)= 0.14305E-02
  rms(prec ) = 0.31179E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.64386204
  -Hartree energ DENC   =      -121.70255081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.23937810
  PAW double counting   =      3656.41343119    -3662.13903658
  entropy T*S    EENTRO =        -0.01157886
  eigenvalues    EBANDS =        42.66245823
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64644694 eV

  energy without entropy =      -54.63486808  energy(sigma->0) =      -54.64065751


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7428: real time    0.7428
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8340: real time    0.8340

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) : 0.2056680E-05  (-0.2443026E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8103102 magnetization 

 Broyden mixing:
  rms(total) = 0.83441E-03    rms(broyden)= 0.83437E-03
  rms(prec ) = 0.17023E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8047
  1.8047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.64386204
  -Hartree energ DENC   =      -121.68648297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.23819361
  PAW double counting   =      3655.95375496    -3661.67896953
  entropy T*S    EENTRO =        -0.01158863
  eigenvalues    EBANDS =        42.64719589
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64644488 eV

  energy without entropy =      -54.63485626  energy(sigma->0) =      -54.64065057


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6468: real time    0.6469
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0462: real time    0.0462
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7261: real time    0.7261

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) : 0.1670059E-05  (-0.3239241E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8103416 magnetization 

 Broyden mixing:
  rms(total) = 0.15635E-03    rms(broyden)= 0.15634E-03
  rms(prec ) = 0.26854E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5462
  1.2112  1.8812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.64386204
  -Hartree energ DENC   =      -121.67294907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.23719016
  PAW double counting   =      3655.18318476    -3660.90805442
  entropy T*S    EENTRO =        -0.01159716
  eigenvalues    EBANDS =        42.63433074
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64644321 eV

  energy without entropy =      -54.63484605  energy(sigma->0) =      -54.64064463


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0229: real time    0.0229
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.3171: real time    0.3171
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3427: real time    0.3427

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.5342145E-08  (-0.3672663E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.8103416 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.64386204
  -Hartree energ DENC   =      -121.67532984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.23736156
  PAW double counting   =      3655.08687257    -3660.81179385
  entropy T*S    EENTRO =        -0.01159581
  eigenvalues    EBANDS =        42.63659038
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64644321 eV

  energy without entropy =      -54.63484740  energy(sigma->0) =      -54.64064530


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8158       2 -44.8158       3 -44.8158       4 -44.8158       5 -44.8158
       6 -44.8158       7 -44.8158       8 -44.8158
 
 
 
 E-fermi :  11.1051     XC(G=0): -13.6274     alpha+bet :-18.8091

 Fermi energy:        11.1051019293

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7834      2.00000
      2      -6.1752      2.00000
      3      -3.8486      2.00000
      4      -3.7141      2.00000
      5      -2.7528      2.00000
      6      -1.8677      2.00000
      7      -1.5404      2.00000
      8       0.7901      2.00000
      9       3.2109      2.00000
     10       4.2111      2.00000
     11       4.8010      2.00000
     12       6.0755      2.00000
     13       7.2042      2.00000
     14       8.9057      2.00000
     15       9.7417      2.00000
     16       9.9621      2.00000
     17      10.9742      1.93579
     18      11.1526      0.50195
     19      11.6449      0.00000
     20      13.3238      0.00000
     21      16.8485      0.00000
     22      18.7809      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5781      2.00000
      2      -7.5123      2.00000
      3      -6.6190      2.00000
      4      -3.6392      2.00000
      5      -3.3276      2.00000
      6      -0.1496      2.00000
      7       0.5691      2.00000
      8       1.1562      2.00000
      9       4.0048      2.00000
     10       4.4086      2.00000
     11       4.9976      2.00000
     12       5.1477      2.00000
     13       6.4369      2.00000
     14       7.5011      2.00000
     15       9.2181      2.00000
     16       9.2340      2.00000
     17      11.9495      0.00000
     18      12.4110      0.00000
     19      13.3140      0.00000
     20      15.2245      0.00000
     21      16.0843      0.00000
     22      19.1264      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2299      2.00000
      2      -8.1949      2.00000
      3      -6.5138      2.00000
      4      -4.4108      2.00000
      5      -2.6686      2.00000
      6      -0.7608      2.00000
      7       3.0361      2.00000
      8       3.5265      2.00000
      9       3.7683      2.00000
     10       4.0024      2.00000
     11       4.0164      2.00000
     12       4.7543      2.00000
     13       4.7621      2.00000
     14       5.3147      2.00000
     15       8.6427      2.00000
     16      10.2422      2.00000
     17      10.4200      2.00000
     18      15.1824      0.00000
     19      16.0911      0.00000
     20      16.1750      0.00000
     21      17.7981      0.00000
     22      18.3921      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6742      2.00000
      2      -5.6048      2.00000
      3      -5.3033      2.00000
      4      -5.0448      2.00000
      5      -1.8071      2.00000
      6      -0.9106      2.00000
      7       0.6154      2.00000
      8       0.7819      2.00000
      9       2.8166      2.00000
     10       3.3681      2.00000
     11       4.1474      2.00000
     12       5.0404      2.00000
     13       7.6758      2.00000
     14       8.2466      2.00000
     15       8.4850      2.00000
     16       9.5520      2.00000
     17      11.8111      0.00000
     18      12.4832      0.00000
     19      13.0467      0.00000
     20      14.1541      0.00000
     21      16.7096      0.00000
     22      19.0954      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5875      2.00000
      2      -8.6693      2.00000
      3      -3.7871      2.00000
      4      -2.9506      2.00000
      5      -2.7460      2.00000
      6      -1.9765      2.00000
      7      -1.3008      2.00000
      8       0.9242      2.00000
      9       3.4221      2.00000
     10       3.4283      2.00000
     11       4.1752      2.00000
     12       6.3928      2.00000
     13       7.1168      2.00000
     14       7.4715      2.00000
     15       9.8950      2.00000
     16      10.7861      1.99999
     17      11.8871      0.00000
     18      11.9043      0.00000
     19      14.7643      0.00000
     20      15.2112      0.00000
     21      16.8381      0.00000
     22      18.3248      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2046      2.00000
      2      -8.4618      2.00000
      3      -7.2428      2.00000
      4      -3.9666      2.00000
      5      -3.2091      2.00000
      6      -0.1983      2.00000
      7       1.2688      2.00000
      8       1.3443      2.00000
      9       2.2949      2.00000
     10       2.4913      2.00000
     11       3.7689      2.00000
     12       4.7698      2.00000
     13       7.2319      2.00000
     14       9.5651      2.00000
     15       9.5983      2.00000
     16      11.9956      0.00000
     17      12.3619      0.00000
     18      14.6171      0.00000
     19      15.2591      0.00000
     20      15.6822      0.00000
     21      16.0273      0.00000
     22      17.7600      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6391      2.00000
      2      -7.1862      2.00000
      3      -7.0014      2.00000
      4      -5.9418      2.00000
      5      -3.2357      2.00000
      6       0.5510      2.00000
      7       1.4416      2.00000
      8       1.9239      2.00000
      9       2.8894      2.00000
     10       3.4021      2.00000
     11       3.6606      2.00000
     12       4.7047      2.00000
     13       5.4682      2.00000
     14       6.2257      2.00000
     15      11.2819      0.01238
     16      12.1120      0.00000
     17      12.8814      0.00000
     18      15.9341      0.00000
     19      16.1346      0.00000
     20      16.9175      0.00000
     21      17.5900      0.00000
     22      18.1058      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7639      2.00000
      2      -7.7484      2.00000
      3      -5.1304      2.00000
      4      -4.8511      2.00000
      5      -1.8360      2.00000
      6      -0.1269      2.00000
      7       0.6376      2.00000
      8       0.6819      2.00000
      9       2.4539      2.00000
     10       2.4910      2.00000
     11       3.9854      2.00000
     12       5.0869      2.00000
     13       7.5225      2.00000
     14       7.6616      2.00000
     15       9.0213      2.00000
     16      10.7855      1.99999
     17      12.5060      0.00000
     18      14.0254      0.00000
     19      14.9074      0.00000
     20      16.4543      0.00000
     21      16.5772      0.00000
     22      18.0215      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7726      2.00000
      2      -8.4539      2.00000
      3      -4.0237      2.00000
      4      -2.7532      2.00000
      5      -2.4588      2.00000
      6      -1.5195      2.00000
      7      -0.1404      2.00000
      8       1.2276      2.00000
      9       1.6322      2.00000
     10       1.9669      2.00000
     11       2.3319      2.00000
     12       5.7706      2.00000
     13       8.8561      2.00000
     14       9.8442      2.00000
     15      10.2149      2.00000
     16      10.3889      2.00000
     17      12.3899      0.00000
     18      12.4127      0.00000
     19      14.0660      0.00000
     20      16.6654      0.00000
     21      17.2598      0.00000
     22      17.8551      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1869      2.00000
      2      -7.3236      2.00000
      3      -6.0214      2.00000
      4      -5.3087      2.00000
      5      -1.2846      2.00000
      6      -1.1940      2.00000
      7      -0.2461      2.00000
      8       0.4322      2.00000
      9       2.0878      2.00000
     10       2.5743      2.00000
     11       3.8184      2.00000
     12       4.4876      2.00000
     13       7.6850      2.00000
     14       9.1872      2.00000
     15      11.0806      1.27125
     16      13.8997      0.00000
     17      13.9510      0.00000
     18      13.9706      0.00000
     19      14.7991      0.00000
     20      15.3834      0.00000
     21      18.0059      0.00000
     22      18.0915      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3493      2.00000
      2      -8.1436      2.00000
      3      -7.9970      2.00000
      4      -6.3158      2.00000
      5      -1.3271      2.00000
      6      -0.1164      2.00000
      7       0.7317      2.00000
      8       2.7819      2.00000
      9       3.0810      2.00000
     10       3.3274      2.00000
     11       4.1705      2.00000
     12       4.4389      2.00000
     13       5.5960      2.00000
     14       6.7330      2.00000
     15       9.5356      2.00000
     16      11.3579      0.00035
     17      13.9570      0.00000
     18      14.6211      0.00000
     19      14.9191      0.00000
     20      16.2814      0.00000
     21      16.7022      0.00000
     22      17.8378      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0657      2.00000
      2      -8.8009      2.00000
      3      -5.4656      2.00000
      4      -5.4339      2.00000
      5      -0.4325      2.00000
      6       0.5276      2.00000
      7       0.7831      2.00000
      8       1.2955      2.00000
      9       1.7503      2.00000
     10       3.1826      2.00000
     11       4.7593      2.00000
     12       5.1127      2.00000
     13       6.2255      2.00000
     14       7.0590      2.00000
     15       9.4727      2.00000
     16       9.7581      2.00000
     17      12.2971      0.00000
     18      12.7705      0.00000
     19      12.9443      0.00000
     20      15.1250      0.00000
     21      18.8129      0.00000
     22      19.1239      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8510      2.00000
      2      -6.1645      2.00000
      3      -4.3095      2.00000
      4      -3.0203      2.00000
      5      -1.8684      2.00000
      6      -1.6527      2.00000
      7      -1.1508      2.00000
      8       0.6948      2.00000
      9       1.1672      2.00000
     10       2.3450      2.00000
     11       4.3351      2.00000
     12       6.0603      2.00000
     13       9.0908      2.00000
     14       9.5128      2.00000
     15       9.9268      2.00000
     16      10.3112      2.00000
     17      10.9001      1.99626
     18      10.9457      1.97581
     19      12.8091      0.00000
     20      14.9845      0.00000
     21      16.3136      0.00000
     22      19.4967      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9355      2.00000
      2      -6.7815      2.00000
      3      -6.2935      2.00000
      4      -4.3610      2.00000
      5      -1.3642      2.00000
      6      -0.7251      2.00000
      7      -0.2810      2.00000
      8       1.1950      2.00000
      9       1.5583      2.00000
     10       2.0797      2.00000
     11       5.1500      2.00000
     12       6.4663      2.00000
     13       8.2416      2.00000
     14       8.3419      2.00000
     15       8.7206      2.00000
     16      10.6357      2.00000
     17      12.1214      0.00000
     18      12.9103      0.00000
     19      13.5598      0.00000
     20      16.5449      0.00000
     21      17.2448      0.00000
     22      17.8294      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7031      2.00000
      2      -8.7532      2.00000
      3      -6.4642      2.00000
      4      -5.6612      2.00000
      5      -1.3046      2.00000
      6       0.1257      2.00000
      7       1.6604      2.00000
      8       2.9621      2.00000
      9       3.7543      2.00000
     10       4.4401      2.00000
     11       4.7538      2.00000
     12       4.9017      2.00000
     13       6.3859      2.00000
     14       6.5444      2.00000
     15       7.1294      2.00000
     16       7.3747      2.00000
     17      11.3814      0.00009
     18      13.6273      0.00000
     19      14.8624      0.00000
     20      15.8214      0.00000
     21      17.7622      0.00000
     22      18.1987      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4342      2.00000
      2      -6.1970      2.00000
      3      -5.8870      2.00000
      4      -5.5095      2.00000
      5      -1.2175      2.00000
      6       0.5532      2.00000
      7       0.9096      2.00000
      8       1.5100      2.00000
      9       2.9263      2.00000
     10       3.2838      2.00000
     11       3.6718      2.00000
     12       6.3154      2.00000
     13       7.1715      2.00000
     14       8.3740      2.00000
     15       8.7233      2.00000
     16       8.8366      2.00000
     17       9.5355      2.00000
     18      10.6318      2.00000
     19      11.5457      0.00000
     20      14.4780      0.00000
     21      18.9843      0.00000
     22      20.6455      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9218      2.00000
      2      -7.2026      2.00000
      3      -6.2225      2.00000
      4      -4.1138      2.00000
      5      -2.4744      2.00000
      6      -0.8090      2.00000
      7       0.8925      2.00000
      8       2.6784      2.00000
      9       3.2776      2.00000
     10       3.2810      2.00000
     11       3.5259      2.00000
     12       4.4329      2.00000
     13       6.4868      2.00000
     14       8.2666      2.00000
     15       8.9659      2.00000
     16      10.9915      1.89175
     17      11.5337      0.00000
     18      13.0291      0.00000
     19      13.5645      0.00000
     20      14.5547      0.00000
     21      16.1114      0.00000
     22      20.7343      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2673      2.00000
      2      -7.9280      2.00000
      3      -5.1230      2.00000
      4      -4.5698      2.00000
      5      -3.1028      2.00000
      6      -1.9407      2.00000
      7      -0.3706      2.00000
      8       2.1279      2.00000
      9       2.3944      2.00000
     10       3.2846      2.00000
     11       4.6021      2.00000
     12       4.6657      2.00000
     13       8.9342      2.00000
     14       9.7489      2.00000
     15      10.0726      2.00000
     16      11.0263      1.73487
     17      11.6302      0.00000
     18      13.5579      0.00000
     19      14.7838      0.00000
     20      14.8670      0.00000
     21      16.0496      0.00000
     22      19.7804      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8555      2.00000
      2      -8.4939      2.00000
      3      -8.3221      2.00000
      4      -2.6636      2.00000
      5      -2.4834      2.00000
      6      -0.5903      2.00000
      7       0.8221      2.00000
      8       1.0183      2.00000
      9       1.0804      2.00000
     10       2.5038      2.00000
     11       5.1134      2.00000
     12       6.5922      2.00000
     13       7.4249      2.00000
     14       8.4523      2.00000
     15       8.7181      2.00000
     16      10.3388      2.00000
     17      11.9417      0.00000
     18      14.7998      0.00000
     19      17.0579      0.00000
     20      17.3571      0.00000
     21      17.3923      0.00000
     22      17.6532      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2818      2.00000
      2      -8.6528      2.00000
      3      -6.1624      2.00000
      4      -4.3048      2.00000
      5      -1.0162      2.00000
      6      -0.7968      2.00000
      7       1.0393      2.00000
      8       2.9714      2.00000
      9       3.5763      2.00000
     10       3.7529      2.00000
     11       4.2715      2.00000
     12       4.4527      2.00000
     13       5.2362      2.00000
     14       5.7523      2.00000
     15       9.6487      2.00000
     16      10.1266      2.00000
     17      10.9434      1.97782
     18      13.8675      0.00000
     19      14.0796      0.00000
     20      14.8899      0.00000
     21      18.9602      0.00000
     22      19.5885      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9380      2.00000
      2      -7.6143      2.00000
      3      -5.8106      2.00000
      4      -5.7266      2.00000
      5      -3.4625      2.00000
      6      -0.8895      2.00000
      7      -0.1852      2.00000
      8       2.3620      2.00000
      9       2.7320      2.00000
     10       4.5982      2.00000
     11       5.0160      2.00000
     12       5.6636      2.00000
     13       7.6635      2.00000
     14       8.1525      2.00000
     15       8.7684      2.00000
     16      11.0266      1.73333
     17      11.7460      0.00000
     18      12.8512      0.00000
     19      14.9513      0.00000
     20      15.5516      0.00000
     21      16.6850      0.00000
     22      19.2634      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1665      2.00000
      2      -8.2684      2.00000
      3      -5.0431      2.00000
      4      -4.9551      2.00000
      5      -3.7137      2.00000
      6      -3.1349      2.00000
      7      -0.3808      2.00000
      8      -0.3215      2.00000
      9       2.0403      2.00000
     10       4.6695      2.00000
     11       5.0691      2.00000
     12       7.8767      2.00000
     13       9.5297      2.00000
     14       9.9670      2.00000
     15      10.7659      2.00000
     16      11.1066      0.98358
     17      11.4047      0.00002
     18      14.0387      0.00000
     19      15.0131      0.00000
     20      15.7475      0.00000
     21      16.1996      0.00000
     22      18.6120      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2647      2.00000
      2      -7.9059      2.00000
      3      -7.8206      2.00000
      4      -4.7364      2.00000
      5      -3.7948      2.00000
      6      -1.4512      2.00000
      7      -0.6698      2.00000
      8       0.9289      2.00000
      9       1.7784      2.00000
     10       4.5725      2.00000
     11       5.1942      2.00000
     12       6.7470      2.00000
     13       8.0979      2.00000
     14       8.7535      2.00000
     15      10.7918      1.99999
     16      11.7837      0.00000
     17      11.8526      0.00000
     18      15.5793      0.00000
     19      16.5831      0.00000
     20      16.9910      0.00000
     21      17.3058      0.00000
     22      18.2534      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5628      2.00000
      2      -7.5059      2.00000
      3      -6.8651      2.00000
      4      -6.0826      2.00000
      5      -2.8778      2.00000
      6      -0.9971      2.00000
      7       0.5513      2.00000
      8       3.3296      2.00000
      9       3.9191      2.00000
     10       4.8524      2.00000
     11       5.1407      2.00000
     12       5.3431      2.00000
     13       5.4263      2.00000
     14       6.8409      2.00000
     15       7.3351      2.00000
     16      10.7008      2.00000
     17      12.5943      0.00000
     18      14.9064      0.00000
     19      16.1210      0.00000
     20      16.8906      0.00000
     21      17.8288      0.00000
     22      18.6220      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6235      2.00000
      2      -8.1276      2.00000
      3      -7.2161      2.00000
      4      -3.9009      2.00000
      5      -2.1011      2.00000
      6      -0.6404      2.00000
      7      -0.2329      2.00000
      8       0.3183      2.00000
      9       1.7497      2.00000
     10       3.7020      2.00000
     11       4.6704      2.00000
     12       7.6846      2.00000
     13       8.0823      2.00000
     14       8.5418      2.00000
     15       9.0878      2.00000
     16      10.5776      2.00000
     17      10.6946      2.00000
     18      14.8415      0.00000
     19      15.2504      0.00000
     20      16.0733      0.00000
     21      17.9551      0.00000
     22      18.7084      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6083      2.00000
      2      -7.9127      2.00000
      3      -5.1034      2.00000
      4      -3.7647      2.00000
      5      -3.7373      2.00000
      6      -2.9122      2.00000
      7      -1.7266      2.00000
      8      -0.3580      2.00000
      9       2.2620      2.00000
     10       3.8109      2.00000
     11       3.9264      2.00000
     12       7.9781      2.00000
     13      10.0883      2.00000
     14      10.6546      2.00000
     15      10.8380      1.99984
     16      11.1916      0.22115
     17      12.8419      0.00000
     18      14.9456      0.00000
     19      15.9714      0.00000
     20      16.4232      0.00000
     21      17.5124      0.00000
     22      18.1151      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4420      2.00000
      2      -8.1327      2.00000
      3      -6.4648      2.00000
      4      -6.0000      2.00000
      5      -4.0992      2.00000
      6      -1.5624      2.00000
      7      -0.6508      2.00000
      8       1.9928      2.00000
      9       3.3246      2.00000
     10       3.3874      2.00000
     11       4.3072      2.00000
     12       8.1771      2.00000
     13       8.2465      2.00000
     14       9.0134      2.00000
     15       9.7880      2.00000
     16      10.1650      2.00000
     17      11.8182      0.00000
     18      14.9705      0.00000
     19      15.6878      0.00000
     20      16.0750      0.00000
     21      16.9223      0.00000
     22      19.6887      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3960      2.00000
      2      -8.1746      2.00000
      3      -7.8366      2.00000
      4      -6.4151      2.00000
      5      -2.9602      2.00000
      6       0.3278      2.00000
      7       2.7969      2.00000
      8       2.8322      2.00000
      9       3.2813      2.00000
     10       3.7575      2.00000
     11       4.6692      2.00000
     12       5.0886      2.00000
     13       5.7792      2.00000
     14       6.3093      2.00000
     15       8.9939      2.00000
     16       9.2464      2.00000
     17      13.6348      0.00000
     18      13.6842      0.00000
     19      14.2423      0.00000
     20      15.3756      0.00000
     21      17.4898      0.00000
     22      20.0304      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8188      2.00000
      2      -7.7295      2.00000
      3      -6.4892      2.00000
      4      -3.2889      2.00000
      5      -0.2210      2.00000
      6       0.0812      2.00000
      7       0.4054      2.00000
      8       0.7646      2.00000
      9       0.8639      2.00000
     10       1.8771      2.00000
     11       3.6039      2.00000
     12       5.4596      2.00000
     13       7.8034      2.00000
     14       9.2428      2.00000
     15       9.9729      2.00000
     16      11.0730      1.35049
     17      11.1630      0.41326
     18      11.9999      0.00000
     19      12.2850      0.00000
     20      16.2284      0.00000
     21      18.5586      0.00000
     22      20.9009      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4452      2.00000
      2      -7.7805      2.00000
      3      -5.3092      2.00000
      4      -4.2898      2.00000
      5      -2.0208      2.00000
      6      -0.9181      2.00000
      7      -0.3924      2.00000
      8       0.3333      2.00000
      9       0.4626      2.00000
     10       2.7868      2.00000
     11       3.4430      2.00000
     12       7.5156      2.00000
     13       8.4923      2.00000
     14      10.4423      2.00000
     15      10.5755      2.00000
     16      10.7076      2.00000
     17      12.3295      0.00000
     18      13.6712      0.00000
     19      14.8986      0.00000
     20      15.8722      0.00000
     21      17.1333      0.00000
     22      18.8369      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8404      2.00000
      2      -8.8357      2.00000
      3      -7.6534      2.00000
      4      -4.3089      2.00000
      5      -1.5589      2.00000
      6      -1.1871      2.00000
      7       0.9322      2.00000
      8       2.0210      2.00000
      9       2.0626      2.00000
     10       2.8515      2.00000
     11       4.6205      2.00000
     12       5.3340      2.00000
     13       7.7410      2.00000
     14       8.5728      2.00000
     15       8.8299      2.00000
     16      10.1989      2.00000
     17      12.6276      0.00000
     18      12.6866      0.00000
     19      15.7722      0.00000
     20      16.0742      0.00000
     21      17.0067      0.00000
     22      19.8605      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8812      2.00000
      2      -8.9016      2.00000
      3      -6.2593      2.00000
      4      -5.5613      2.00000
      5      -0.3609      2.00000
      6       1.0847      2.00000
      7       1.9014      2.00000
      8       2.2060      2.00000
      9       2.8794      2.00000
     10       3.5438      2.00000
     11       4.3744      2.00000
     12       4.7877      2.00000
     13       5.2983      2.00000
     14       6.4046      2.00000
     15       6.9458      2.00000
     16      10.7673      2.00000
     17      11.4185      0.00001
     18      12.9428      0.00000
     19      13.5512      0.00000
     20      13.9090      0.00000
     21      18.9314      0.00000
     22      21.9703      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
  9.413  12.499  -0.000   0.000   0.000   0.001  -0.004  -0.000
 12.499  16.596  -0.000   0.000   0.000   0.001  -0.005  -0.000
 -0.000  -0.000  -3.626   0.002  -0.003   7.091  -0.005   0.004
  0.000   0.000   0.002  -3.630   0.002  -0.005   7.098  -0.005
  0.000   0.000  -0.003   0.002  -3.622   0.004  -0.005   7.087
  0.001   0.001   7.091  -0.005   0.004 -15.962   0.013  -0.004
 -0.004  -0.005  -0.005   7.098  -0.005   0.013 -15.971   0.010
 -0.000  -0.000   0.004  -0.005   7.087  -0.004   0.010 -15.958
 total augmentation occupancy for first ion, spin component:           1
  8.640  -4.006  -0.076   0.675  -0.113  -0.016   0.111  -0.019
 -4.006   1.987   0.044  -0.391   0.059   0.010  -0.060   0.011
 -0.076   0.044   1.681   0.138   0.226   0.143  -0.005   0.036
  0.675  -0.391   0.138   1.918   0.027  -0.005   0.174  -0.011
 -0.113   0.059   0.226   0.027   1.380   0.036  -0.011   0.097
 -0.016   0.010   0.143  -0.005   0.036   0.015  -0.001   0.005
  0.111  -0.060  -0.005   0.174  -0.011  -0.001   0.019  -0.002
 -0.019   0.011   0.036  -0.011   0.097   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0413: real time    0.0413
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1004: real time    0.1004
    STRESS:  cpu time    0.2401: real time    0.2401
    FORCOR:  cpu time    0.0212: real time    0.0212
    FORHAR:  cpu time    0.0051: real time    0.0051
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   123.33301   123.33301   123.33301
  Ewald    -712.73563  -403.52371  -269.38669   236.23085    33.85142   -41.99757
  Hartree    -9.89167    57.70139    73.86585    51.34756    15.85160    -5.35751
  E(xc)    -124.81193  -123.78326  -123.59752     0.74081    -0.20254    -0.33495
  Local     220.38345  -125.62014  -253.21855  -264.26057   -47.09515    41.69688
  n-local   -28.91385   -30.25551   -31.69006     0.03005    -8.71291    -4.75775
  augment    -3.16213    -3.29717    -3.49490    -0.10074     0.01424     0.04545
  Kinetic   563.53824   535.03909   515.19579   -27.02188    60.54410    38.86744
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.73949    29.59369    31.00693    -3.03392    54.25075    28.16200
  in kB    1042.60118  1112.29200  1165.40935  -114.03120  2039.03894  1058.48127
  external pressure =     1106.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.906E+01 -.114E+02 0.536E+02   0.896E+01 0.116E+02 -.552E+02   0.158E+00 -.235E+00 0.151E+01   0.892E-04 0.126E-03 0.468E-04
   0.906E+01 0.114E+02 -.536E+02   -.896E+01 -.116E+02 0.552E+02   -.158E+00 0.235E+00 -.151E+01   -.892E-04 -.126E-03 -.468E-04
   -.906E+01 -.114E+02 0.536E+02   0.896E+01 0.116E+02 -.552E+02   0.158E+00 -.235E+00 0.151E+01   0.892E-04 0.126E-03 0.468E-04
   0.906E+01 0.114E+02 -.536E+02   -.896E+01 -.116E+02 0.552E+02   -.158E+00 0.235E+00 -.151E+01   -.892E-04 -.126E-03 -.468E-04
   -.906E+01 -.114E+02 0.536E+02   0.896E+01 0.116E+02 -.552E+02   0.158E+00 -.235E+00 0.151E+01   0.892E-04 0.126E-03 0.468E-04
   0.906E+01 0.114E+02 -.536E+02   -.896E+01 -.116E+02 0.552E+02   -.158E+00 0.235E+00 -.151E+01   -.892E-04 -.126E-03 -.468E-04
   -.906E+01 -.114E+02 0.536E+02   0.896E+01 0.116E+02 -.552E+02   0.158E+00 -.235E+00 0.151E+01   0.892E-04 0.126E-03 0.468E-04
   0.906E+01 0.114E+02 -.536E+02   -.896E+01 -.116E+02 0.552E+02   -.158E+00 0.235E+00 -.151E+01   -.892E-04 -.126E-03 -.468E-04
 -----------------------------------------------------------------------------------------------
   -.405E-11 0.211E-11 0.378E-12   0.355E-14 0.124E-13 0.711E-14   0.278E-16 0.111E-15 -.111E-14   0.552E-13 -.147E-13 -.140E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38268     -1.09442      1.47336         0.057607     -0.017118     -0.045330
      2.45302     -0.75904      2.73662        -0.057607      0.017118      0.045330
      2.88829     -0.52318     -0.89422         0.057607     -0.017118     -0.045330
      2.95863     -0.18780      0.36903        -0.057607      0.017118      0.045330
      1.62587     -2.64676      0.37473         0.057607     -0.017118     -0.045330
      1.69621     -2.31137      1.63799        -0.057607      0.017118      0.045330
      4.16624     -2.42447      1.07762         0.057607     -0.017118     -0.045330
      4.23658     -2.08908      2.34088        -0.057607      0.017118      0.045330
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.64644321 eV

  energy  without entropy=      -54.63484740  energy(sigma->0) =      -54.64064530
 
 d Force = 0.3279664E-04[ 0.507E-06, 0.651E-04]  d Energy = 0.3191569E-04 0.881E-06
 d Force = 0.8656082E-01[ 0.865E-01, 0.866E-01]  d Ewald  = 0.8656080E-01 0.171E-07


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


    POTLOK:  cpu time    0.0220: real time    0.0220


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




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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0208: real time    0.0208
     LOOP+:  cpu time    3.0225: real time    3.0225


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0204: real time    0.0204
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4376: real time    0.4376
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5024: real time    0.5024

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.4339115E-03  (-0.1449365E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8098881 magnetization 

 Broyden mixing:
  rms(total) = 0.32523E-02    rms(broyden)= 0.32516E-02
  rms(prec ) = 0.69054E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.77725974
  -Hartree energ DENC   =      -121.61970906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.23422851
  PAW double counting   =      3654.91641289    -3660.64133724
  entropy T*S    EENTRO =        -0.01113445
  eigenvalues    EBANDS =        42.71660815
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64687712 eV

  energy without entropy =      -54.63574267  energy(sigma->0) =      -54.64130990


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5511: real time    0.5511
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0484: real time    0.0484
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6236: real time    0.6236

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.7518626E-05  (-0.1214715E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8099149 magnetization 

 Broyden mixing:
  rms(total) = 0.18088E-02    rms(broyden)= 0.18087E-02
  rms(prec ) = 0.35717E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8824
  1.8824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.77725974
  -Hartree energ DENC   =      -121.58779773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.23189348
  PAW double counting   =      3654.14324731    -3659.86744922
  entropy T*S    EENTRO =        -0.01115501
  eigenvalues    EBANDS =        42.68633748
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64686960 eV

  energy without entropy =      -54.63571460  energy(sigma->0) =      -54.64129210


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6422: real time    0.6422
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7294: real time    0.7294

 eigenvalue-minimisations  :  1570
 total energy-change (2. order) : 0.5488788E-05  (-0.1439385E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8099710 magnetization 

 Broyden mixing:
  rms(total) = 0.31357E-03    rms(broyden)= 0.31355E-03
  rms(prec ) = 0.51559E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5633
  1.2438  1.8829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.77725974
  -Hartree energ DENC   =      -121.56291497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.23006985
  PAW double counting   =      3652.83130127    -3658.55487694
  entropy T*S    EENTRO =        -0.01117251
  eigenvalues    EBANDS =        42.66267510
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64686412 eV

  energy without entropy =      -54.63569161  energy(sigma->0) =      -54.64127786


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5558: real time    0.5558
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5881: real time    0.5882

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.4909316E-07  (-0.1430308E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8099710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.77725974
  -Hartree energ DENC   =      -121.56750221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.23039703
  PAW double counting   =      3652.62813458    -3658.35179693
  entropy T*S    EENTRO =        -0.01116994
  eigenvalues    EBANDS =        42.66701923
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64686417 eV

  energy without entropy =      -54.63569423  energy(sigma->0) =      -54.64127920


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8169       2 -44.8169       3 -44.8169       4 -44.8169       5 -44.8169
       6 -44.8169       7 -44.8169       8 -44.8169
 
 
 
 E-fermi :  11.1119     XC(G=0): -13.6278     alpha+bet :-18.8091

 Fermi energy:        11.1119077285

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7829      2.00000
      2      -6.1727      2.00000
      3      -3.8459      2.00000
      4      -3.7120      2.00000
      5      -2.7575      2.00000
      6      -1.8641      2.00000
      7      -1.5349      2.00000
      8       0.7845      2.00000
      9       3.2129      2.00000
     10       4.2038      2.00000
     11       4.7972      2.00000
     12       6.0706      2.00000
     13       7.2059      2.00000
     14       8.9031      2.00000
     15       9.7495      2.00000
     16       9.9599      2.00000
     17      10.9714      1.95304
     18      11.1646      0.45636
     19      11.6564      0.00000
     20      13.3328      0.00000
     21      16.8563      0.00000
     22      18.7736      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5774      2.00000
      2      -7.5109      2.00000
      3      -6.6159      2.00000
      4      -3.6358      2.00000
      5      -3.3327      2.00000
      6      -0.1437      2.00000
      7       0.5620      2.00000
      8       1.1604      2.00000
      9       4.0019      2.00000
     10       4.4051      2.00000
     11       4.9939      2.00000
     12       5.1497      2.00000
     13       6.4377      2.00000
     14       7.5077      2.00000
     15       9.2284      2.00000
     16       9.2300      2.00000
     17      11.9491      0.00000
     18      12.4082      0.00000
     19      13.3239      0.00000
     20      15.2339      0.00000
     21      16.0814      0.00000
     22      19.1276      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2291      2.00000
      2      -8.1938      2.00000
      3      -6.5107      2.00000
      4      -4.4076      2.00000
      5      -2.6731      2.00000
      6      -0.7653      2.00000
      7       3.0363      2.00000
      8       3.5261      2.00000
      9       3.7726      2.00000
     10       4.0083      2.00000
     11       4.0112      2.00000
     12       4.7552      2.00000
     13       4.7607      2.00000
     14       5.3220      2.00000
     15       8.6450      2.00000
     16      10.2446      2.00000
     17      10.4186      2.00000
     18      15.1839      0.00000
     19      16.0986      0.00000
     20      16.1818      0.00000
     21      17.7910      0.00000
     22      18.4017      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6737      2.00000
      2      -5.6020      2.00000
      3      -5.3008      2.00000
      4      -5.0428      2.00000
      5      -1.8112      2.00000
      6      -0.9128      2.00000
      7       0.6175      2.00000
      8       0.7866      2.00000
      9       2.8177      2.00000
     10       3.3657      2.00000
     11       4.1405      2.00000
     12       5.0354      2.00000
     13       7.6755      2.00000
     14       8.2515      2.00000
     15       8.4940      2.00000
     16       9.5560      2.00000
     17      11.8114      0.00000
     18      12.4771      0.00000
     19      13.0558      0.00000
     20      14.1611      0.00000
     21      16.7185      0.00000
     22      19.0895      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5869      2.00000
      2      -8.6682      2.00000
      3      -3.7853      2.00000
      4      -2.9476      2.00000
      5      -2.7422      2.00000
      6      -1.9800      2.00000
      7      -1.2944      2.00000
      8       0.9172      2.00000
      9       3.4205      2.00000
     10       3.4244      2.00000
     11       4.1720      2.00000
     12       6.3970      2.00000
     13       7.1149      2.00000
     14       7.4697      2.00000
     15       9.9028      2.00000
     16      10.7965      1.99999
     17      11.8812      0.00000
     18      11.9055      0.00000
     19      14.7729      0.00000
     20      15.2116      0.00000
     21      16.8397      0.00000
     22      18.3350      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2039      2.00000
      2      -8.4602      2.00000
      3      -7.2412      2.00000
      4      -3.9643      2.00000
      5      -3.2126      2.00000
      6      -0.1945      2.00000
      7       1.2761      2.00000
      8       1.3457      2.00000
      9       2.2912      2.00000
     10       2.4840      2.00000
     11       3.7697      2.00000
     12       4.7615      2.00000
     13       7.2374      2.00000
     14       9.5722      2.00000
     15       9.6085      2.00000
     16      11.9952      0.00000
     17      12.3615      0.00000
     18      14.6071      0.00000
     19      15.2641      0.00000
     20      15.6797      0.00000
     21      16.0328      0.00000
     22      17.7672      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6381      2.00000
      2      -7.1834      2.00000
      3      -7.0002      2.00000
      4      -5.9404      2.00000
      5      -3.2397      2.00000
      6       0.5514      2.00000
      7       1.4396      2.00000
      8       1.9208      2.00000
      9       2.8897      2.00000
     10       3.4062      2.00000
     11       3.6647      2.00000
     12       4.7040      2.00000
     13       5.4730      2.00000
     14       6.2262      2.00000
     15      11.2873      0.01313
     16      12.1112      0.00000
     17      12.8910      0.00000
     18      15.9216      0.00000
     19      16.1404      0.00000
     20      16.9148      0.00000
     21      17.5928      0.00000
     22      18.0912      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7633      2.00000
      2      -7.7474      2.00000
      3      -5.1265      2.00000
      4      -4.8493      2.00000
      5      -1.8395      2.00000
      6      -0.1302      2.00000
      7       0.6429      2.00000
      8       0.6840      2.00000
      9       2.4525      2.00000
     10       2.4865      2.00000
     11       3.9875      2.00000
     12       5.0818      2.00000
     13       7.5266      2.00000
     14       7.6674      2.00000
     15       9.0282      2.00000
     16      10.7830      2.00000
     17      12.4990      0.00000
     18      14.0328      0.00000
     19      14.9131      0.00000
     20      16.4576      0.00000
     21      16.5723      0.00000
     22      18.0169      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7720      2.00000
      2      -8.4532      2.00000
      3      -4.0222      2.00000
      4      -2.7482      2.00000
      5      -2.4569      2.00000
      6      -1.5133      2.00000
      7      -0.1440      2.00000
      8       1.2296      2.00000
      9       1.6273      2.00000
     10       1.9614      2.00000
     11       2.3259      2.00000
     12       5.7678      2.00000
     13       8.8609      2.00000
     14       9.8429      2.00000
     15      10.2232      2.00000
     16      10.3982      2.00000
     17      12.3885      0.00000
     18      12.4221      0.00000
     19      14.0668      0.00000
     20      16.6505      0.00000
     21      17.2547      0.00000
     22      17.8593      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1859      2.00000
      2      -7.3226      2.00000
      3      -6.0193      2.00000
      4      -5.3072      2.00000
      5      -1.2878      2.00000
      6      -1.1903      2.00000
      7      -0.2447      2.00000
      8       0.4281      2.00000
      9       2.0945      2.00000
     10       2.5681      2.00000
     11       3.8192      2.00000
     12       4.4805      2.00000
     13       7.6912      2.00000
     14       9.1958      2.00000
     15      11.0881      1.26339
     16      13.9050      0.00000
     17      13.9608      0.00000
     18      13.9717      0.00000
     19      14.7910      0.00000
     20      15.3790      0.00000
     21      18.0068      0.00000
     22      18.0694      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3478      2.00000
      2      -8.1427      2.00000
      3      -7.9957      2.00000
      4      -6.3144      2.00000
      5      -1.3301      2.00000
      6      -0.1189      2.00000
      7       0.7320      2.00000
      8       2.7854      2.00000
      9       3.0774      2.00000
     10       3.3253      2.00000
     11       4.1746      2.00000
     12       4.4404      2.00000
     13       5.6010      2.00000
     14       6.7376      2.00000
     15       9.5403      2.00000
     16      11.3614      0.00042
     17      13.9583      0.00000
     18      14.6188      0.00000
     19      14.9120      0.00000
     20      16.2791      0.00000
     21      16.7043      0.00000
     22      17.8352      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0651      2.00000
      2      -8.8000      2.00000
      3      -5.4638      2.00000
      4      -5.4311      2.00000
      5      -0.4330      2.00000
      6       0.5242      2.00000
      7       0.7890      2.00000
      8       1.2956      2.00000
      9       1.7464      2.00000
     10       3.1773      2.00000
     11       4.7585      2.00000
     12       5.1148      2.00000
     13       6.2282      2.00000
     14       7.0649      2.00000
     15       9.4665      2.00000
     16       9.7672      2.00000
     17      12.2972      0.00000
     18      12.7831      0.00000
     19      12.9400      0.00000
     20      15.1179      0.00000
     21      18.8245      0.00000
     22      19.1245      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8505      2.00000
      2      -6.1629      2.00000
      3      -4.3074      2.00000
      4      -3.0182      2.00000
      5      -1.8620      2.00000
      6      -1.6484      2.00000
      7      -1.1536      2.00000
      8       0.6884      2.00000
      9       1.1666      2.00000
     10       2.3397      2.00000
     11       4.3307      2.00000
     12       6.0526      2.00000
     13       9.0898      2.00000
     14       9.5168      2.00000
     15       9.9349      2.00000
     16      10.3258      2.00000
     17      10.9000      1.99727
     18      10.9571      1.97148
     19      12.7994      0.00000
     20      14.9899      0.00000
     21      16.3284      0.00000
     22      19.4830      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9348      2.00000
      2      -6.7801      2.00000
      3      -6.2917      2.00000
      4      -4.3575      2.00000
      5      -1.3614      2.00000
      6      -0.7294      2.00000
      7      -0.2854      2.00000
      8       1.1955      2.00000
      9       1.5539      2.00000
     10       2.0847      2.00000
     11       5.1487      2.00000
     12       6.4610      2.00000
     13       8.2489      2.00000
     14       8.3432      2.00000
     15       8.7300      2.00000
     16      10.6367      2.00000
     17      12.1213      0.00000
     18      12.9181      0.00000
     19      13.5611      0.00000
     20      16.5416      0.00000
     21      17.2531      0.00000
     22      17.8289      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7023      2.00000
      2      -8.7521      2.00000
      3      -6.4623      2.00000
      4      -5.6587      2.00000
      5      -1.3083      2.00000
      6       0.1217      2.00000
      7       1.6570      2.00000
      8       2.9654      2.00000
      9       3.7540      2.00000
     10       4.4365      2.00000
     11       4.7605      2.00000
     12       4.9058      2.00000
     13       6.3952      2.00000
     14       6.5475      2.00000
     15       7.1304      2.00000
     16       7.3717      2.00000
     17      11.3781      0.00017
     18      13.6275      0.00000
     19      14.8658      0.00000
     20      15.8274      0.00000
     21      17.7579      0.00000
     22      18.2033      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4336      2.00000
      2      -6.1954      2.00000
      3      -5.8850      2.00000
      4      -5.5074      2.00000
      5      -1.2210      2.00000
      6       0.5586      2.00000
      7       0.9143      2.00000
      8       1.5052      2.00000
      9       2.9215      2.00000
     10       3.2852      2.00000
     11       3.6659      2.00000
     12       6.3105      2.00000
     13       7.1764      2.00000
     14       8.3734      2.00000
     15       8.7274      2.00000
     16       8.8353      2.00000
     17       9.5447      2.00000
     18      10.6306      2.00000
     19      11.5575      0.00000
     20      14.4830      0.00000
     21      18.9869      0.00000
     22      20.6363      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9211      2.00000
      2      -7.2011      2.00000
      3      -6.2198      2.00000
      4      -4.1118      2.00000
      5      -2.4794      2.00000
      6      -0.8052      2.00000
      7       0.8936      2.00000
      8       2.6794      2.00000
      9       3.2753      2.00000
     10       3.2790      2.00000
     11       3.5253      2.00000
     12       4.4282      2.00000
     13       6.4878      2.00000
     14       8.2729      2.00000
     15       8.9758      2.00000
     16      10.9907      1.91350
     17      11.5328      0.00000
     18      13.0234      0.00000
     19      13.5693      0.00000
     20      14.5615      0.00000
     21      16.1180      0.00000
     22      20.7229      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2667      2.00000
      2      -7.9260      2.00000
      3      -5.1213      2.00000
      4      -4.5680      2.00000
      5      -3.1071      2.00000
      6      -1.9373      2.00000
      7      -0.3638      2.00000
      8       2.1219      2.00000
      9       2.3901      2.00000
     10       3.2839      2.00000
     11       4.5991      2.00000
     12       4.6677      2.00000
     13       8.9327      2.00000
     14       9.7487      2.00000
     15      10.0806      2.00000
     16      11.0372      1.70901
     17      11.6301      0.00000
     18      13.5622      0.00000
     19      14.7820      0.00000
     20      14.8648      0.00000
     21      16.0597      0.00000
     22      19.7822      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8540      2.00000
      2      -8.4929      2.00000
      3      -8.3209      2.00000
      4      -2.6603      2.00000
      5      -2.4872      2.00000
      6      -0.5857      2.00000
      7       0.8261      2.00000
      8       1.0188      2.00000
      9       1.0749      2.00000
     10       2.4983      2.00000
     11       5.1100      2.00000
     12       6.5935      2.00000
     13       7.4267      2.00000
     14       8.4605      2.00000
     15       8.7258      2.00000
     16      10.3374      2.00000
     17      11.9444      0.00000
     18      14.7986      0.00000
     19      17.0651      0.00000
     20      17.3557      0.00000
     21      17.3939      0.00000
     22      17.6556      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2810      2.00000
      2      -8.6514      2.00000
      3      -6.1608      2.00000
      4      -4.3013      2.00000
      5      -1.0208      2.00000
      6      -0.7999      2.00000
      7       1.0396      2.00000
      8       2.9686      2.00000
      9       3.5755      2.00000
     10       3.7575      2.00000
     11       4.2736      2.00000
     12       4.4525      2.00000
     13       5.2423      2.00000
     14       5.7542      2.00000
     15       9.6486      2.00000
     16      10.1298      2.00000
     17      10.9462      1.98086
     18      13.8702      0.00000
     19      14.0768      0.00000
     20      14.8945      0.00000
     21      18.9561      0.00000
     22      19.5799      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9373      2.00000
      2      -7.6121      2.00000
      3      -5.8093      2.00000
      4      -5.7244      2.00000
      5      -3.4666      2.00000
      6      -0.8858      2.00000
      7      -0.1870      2.00000
      8       2.3653      2.00000
      9       2.7337      2.00000
     10       4.5976      2.00000
     11       5.0070      2.00000
     12       5.6600      2.00000
     13       7.6688      2.00000
     14       8.1612      2.00000
     15       8.7750      2.00000
     16      11.0209      1.80192
     17      11.7519      0.00000
     18      12.8446      0.00000
     19      14.9594      0.00000
     20      15.5501      0.00000
     21      16.6872      0.00000
     22      19.2557      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1658      2.00000
      2      -8.2656      2.00000
      3      -5.0418      2.00000
      4      -4.9598      2.00000
      5      -3.7105      2.00000
      6      -3.1328      2.00000
      7      -0.3799      2.00000
      8      -0.3147      2.00000
      9       2.0342      2.00000
     10       4.6664      2.00000
     11       5.0592      2.00000
     12       7.8777      2.00000
     13       9.5366      2.00000
     14       9.9747      2.00000
     15      10.7675      2.00000
     16      11.1177      0.93503
     17      11.4046      0.00003
     18      14.0350      0.00000
     19      15.0268      0.00000
     20      15.7349      0.00000
     21      16.1993      0.00000
     22      18.6087      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2620      2.00000
      2      -7.9047      2.00000
      3      -7.8197      2.00000
      4      -4.7409      2.00000
      5      -3.7925      2.00000
      6      -1.4506      2.00000
      7      -0.6664      2.00000
      8       0.9334      2.00000
      9       1.7746      2.00000
     10       4.5690      2.00000
     11       5.1849      2.00000
     12       6.7491      2.00000
     13       8.1044      2.00000
     14       8.7628      2.00000
     15      10.7895      1.99999
     16      11.7945      0.00000
     17      11.8575      0.00000
     18      15.5766      0.00000
     19      16.5975      0.00000
     20      16.9689      0.00000
     21      17.2985      0.00000
     22      18.2566      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5620      2.00000
      2      -7.5036      2.00000
      3      -6.8639      2.00000
      4      -6.0806      2.00000
      5      -2.8815      2.00000
      6      -1.0005      2.00000
      7       0.5520      2.00000
      8       3.3331      2.00000
      9       3.9232      2.00000
     10       4.8495      2.00000
     11       5.1463      2.00000
     12       5.3495      2.00000
     13       5.4206      2.00000
     14       6.8426      2.00000
     15       7.3361      2.00000
     16      10.6975      2.00000
     17      12.6045      0.00000
     18      14.8907      0.00000
     19      16.1256      0.00000
     20      16.8936      0.00000
     21      17.8326      0.00000
     22      18.6346      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6225      2.00000
      2      -8.1268      2.00000
      3      -7.2148      2.00000
      4      -3.8971      2.00000
      5      -2.1044      2.00000
      6      -0.6428      2.00000
      7      -0.2288      2.00000
      8       0.3198      2.00000
      9       1.7510      2.00000
     10       3.6951      2.00000
     11       4.6662      2.00000
     12       7.6915      2.00000
     13       8.0828      2.00000
     14       8.5361      2.00000
     15       9.0967      2.00000
     16      10.5872      2.00000
     17      10.7017      2.00000
     18      14.8427      0.00000
     19      15.2491      0.00000
     20      16.0564      0.00000
     21      17.9521      0.00000
     22      18.7222      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6070      2.00000
      2      -7.9118      2.00000
      3      -5.1023      2.00000
      4      -3.7612      2.00000
      5      -3.7408      2.00000
      6      -2.9104      2.00000
      7      -1.7258      2.00000
      8      -0.3505      2.00000
      9       2.2552      2.00000
     10       3.8075      2.00000
     11       3.9185      2.00000
     12       7.9773      2.00000
     13      10.0964      2.00000
     14      10.6583      2.00000
     15      10.8481      1.99981
     16      11.2011      0.20706
     17      12.8474      0.00000
     18      14.9422      0.00000
     19      15.9652      0.00000
     20      16.4333      0.00000
     21      17.5159      0.00000
     22      18.1166      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4398      2.00000
      2      -8.1318      2.00000
      3      -6.4634      2.00000
      4      -5.9986      2.00000
      5      -4.1033      2.00000
      6      -1.5591      2.00000
      7      -0.6501      2.00000
      8       1.9960      2.00000
      9       3.3213      2.00000
     10       3.3870      2.00000
     11       4.2994      2.00000
     12       8.1780      2.00000
     13       8.2528      2.00000
     14       9.0228      2.00000
     15       9.7908      2.00000
     16      10.1711      2.00000
     17      11.8161      0.00000
     18      14.9683      0.00000
     19      15.6975      0.00000
     20      16.0702      0.00000
     21      16.9100      0.00000
     22      19.6891      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3949      2.00000
      2      -8.1736      2.00000
      3      -7.8356      2.00000
      4      -6.4118      2.00000
      5      -2.9648      2.00000
      6       0.3249      2.00000
      7       2.7983      2.00000
      8       2.8373      2.00000
      9       3.2790      2.00000
     10       3.7580      2.00000
     11       4.6677      2.00000
     12       5.0936      2.00000
     13       5.7776      2.00000
     14       6.3172      2.00000
     15       8.9953      2.00000
     16       9.2491      2.00000
     17      13.6277      0.00000
     18      13.6842      0.00000
     19      14.2466      0.00000
     20      15.3723      0.00000
     21      17.4900      0.00000
     22      20.0250      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8181      2.00000
      2      -7.7282      2.00000
      3      -6.4878      2.00000
      4      -3.2856      2.00000
      5      -0.2175      2.00000
      6       0.0829      2.00000
      7       0.4015      2.00000
      8       0.7693      2.00000
      9       0.8584      2.00000
     10       1.8726      2.00000
     11       3.6000      2.00000
     12       5.4568      2.00000
     13       7.8093      2.00000
     14       9.2515      2.00000
     15       9.9780      2.00000
     16      11.0760      1.38885
     17      11.1703      0.40867
     18      11.9956      0.00000
     19      12.2859      0.00000
     20      16.2279      0.00000
     21      18.5620      0.00000
     22      20.8929      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4444      2.00000
      2      -7.7794      2.00000
      3      -5.3076      2.00000
      4      -4.2881      2.00000
      5      -2.0165      2.00000
      6      -0.9220      2.00000
      7      -0.3870      2.00000
      8       0.3342      2.00000
      9       0.4576      2.00000
     10       2.7827      2.00000
     11       3.4384      2.00000
     12       7.5183      2.00000
     13       8.4863      2.00000
     14      10.4512      2.00000
     15      10.5850      2.00000
     16      10.7167      2.00000
     17      12.3330      0.00000
     18      13.6670      0.00000
     19      14.9004      0.00000
     20      15.8731      0.00000
     21      17.1320      0.00000
     22      18.8467      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8392      2.00000
      2      -8.8347      2.00000
      3      -7.6522      2.00000
      4      -4.3070      2.00000
      5      -1.5553      2.00000
      6      -1.1910      2.00000
      7       0.9274      2.00000
      8       2.0173      2.00000
      9       2.0668      2.00000
     10       2.8524      2.00000
     11       4.6189      2.00000
     12       5.3353      2.00000
     13       7.7426      2.00000
     14       8.5800      2.00000
     15       8.8389      2.00000
     16      10.1977      2.00000
     17      12.6257      0.00000
     18      12.6866      0.00000
     19      15.7732      0.00000
     20      16.0782      0.00000
     21      17.0074      0.00000
     22      19.8544      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8803      2.00000
      2      -8.9006      2.00000
      3      -6.2572      2.00000
      4      -5.5597      2.00000
      5      -0.3646      2.00000
      6       1.0829      2.00000
      7       1.8982      2.00000
      8       2.2029      2.00000
      9       2.8842      2.00000
     10       3.5415      2.00000
     11       4.3757      2.00000
     12       4.7905      2.00000
     13       5.3028      2.00000
     14       6.4119      2.00000
     15       6.9479      2.00000
     16      10.7705      2.00000
     17      11.4184      0.00001
     18      12.9427      0.00000
     19      13.5554      0.00000
     20      13.9049      0.00000
     21      18.9295      0.00000
     22      21.9639      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
  9.413  12.499  -0.000   0.000   0.000   0.001  -0.004  -0.000
 12.499  16.596  -0.000   0.000   0.000   0.001  -0.005  -0.000
 -0.000  -0.000  -3.626   0.002  -0.003   7.092  -0.005   0.004
  0.000   0.000   0.002  -3.630   0.002  -0.005   7.098  -0.005
  0.000   0.000  -0.003   0.002  -3.622   0.004  -0.005   7.087
  0.001   0.001   7.092  -0.005   0.004 -15.963   0.013  -0.004
 -0.004  -0.005  -0.005   7.098  -0.005   0.013 -15.971   0.010
 -0.000  -0.000   0.004  -0.005   7.087  -0.004   0.010 -15.958
 total augmentation occupancy for first ion, spin component:           1
  8.635  -4.003  -0.073   0.673  -0.114  -0.016   0.111  -0.020
 -4.003   1.986   0.042  -0.390   0.061   0.010  -0.060   0.011
 -0.073   0.042   1.680   0.137   0.226   0.143  -0.005   0.036
  0.673  -0.390   0.137   1.917   0.026  -0.005   0.174  -0.011
 -0.114   0.061   0.226   0.026   1.380   0.036  -0.012   0.097
 -0.016   0.010   0.143  -0.005   0.036   0.015  -0.001   0.005
  0.111  -0.060  -0.005   0.174  -0.012  -0.001   0.019  -0.002
 -0.020   0.011   0.036  -0.011   0.097   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1410: real time    0.1410
    STRESS:  cpu time    0.3531: real time    0.3531
    FORCOR:  cpu time    0.0271: real time    0.0271
    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   123.33301   123.33301   123.33301
  Ewald    -712.67454  -403.85991  -269.24497   236.05674    33.51218   -42.48899
  Hartree    -9.91807    57.61165    73.87505    51.30510    15.77149    -5.42875
  E(xc)    -124.80315  -123.77543  -123.58864     0.74021    -0.20323    -0.33571
  Local     220.32817  -125.23551  -253.36596  -264.03175   -46.70026    42.18939
  n-local   -28.90819   -30.23052   -31.65993     0.04739    -8.70603    -4.74164
  augment    -3.16001    -3.29475    -3.49260    -0.10070     0.01446     0.04600
  Kinetic   563.50430   534.99023   515.09032   -27.08029    60.53219    38.87059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.70151    29.53877    30.94629    -3.06330    54.22082    28.11089
  in kB    1041.17371  1110.22799  1163.13031  -115.13541  2037.91367  1056.56030
  external pressure =     1104.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.916E+01 -.113E+02 0.535E+02   0.907E+01 0.115E+02 -.550E+02   0.126E+00 -.219E+00 0.151E+01   -.188E-03 -.155E-04 -.754E-04
   0.916E+01 0.113E+02 -.535E+02   -.907E+01 -.115E+02 0.550E+02   -.126E+00 0.219E+00 -.151E+01   0.188E-03 0.155E-04 0.754E-04
   -.916E+01 -.113E+02 0.535E+02   0.907E+01 0.115E+02 -.550E+02   0.126E+00 -.219E+00 0.151E+01   -.188E-03 -.155E-04 -.754E-04
   0.916E+01 0.113E+02 -.535E+02   -.907E+01 -.115E+02 0.550E+02   -.126E+00 0.219E+00 -.151E+01   0.188E-03 0.155E-04 0.754E-04
   -.916E+01 -.113E+02 0.535E+02   0.907E+01 0.115E+02 -.550E+02   0.126E+00 -.219E+00 0.151E+01   -.188E-03 -.155E-04 -.754E-04
   0.916E+01 0.113E+02 -.535E+02   -.907E+01 -.115E+02 0.550E+02   -.126E+00 0.219E+00 -.151E+01   0.188E-03 0.155E-04 0.754E-04
   -.916E+01 -.113E+02 0.535E+02   0.907E+01 0.115E+02 -.550E+02   0.126E+00 -.219E+00 0.151E+01   -.188E-03 -.155E-04 -.754E-04
   0.916E+01 0.113E+02 -.535E+02   -.907E+01 -.115E+02 0.550E+02   -.126E+00 0.219E+00 -.151E+01   0.188E-03 0.155E-04 0.754E-04
 -----------------------------------------------------------------------------------------------
   0.863E-12 -.558E-12 0.844E-12   -.142E-13 -.178E-14 0.213E-13   0.555E-16 -.167E-15 0.444E-15   -.136E-12 0.715E-13 -.215E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38359     -1.09459      1.47317         0.037095     -0.016862     -0.028590
      2.45212     -0.75887      2.73681        -0.037095      0.016862      0.028590
      2.88920     -0.52335     -0.89441         0.037095     -0.016862     -0.028590
      2.95773     -0.18763      0.36922        -0.037095      0.016862      0.028590
      1.62677     -2.64692      0.37454         0.037095     -0.016862     -0.028590
      1.69530     -2.31121      1.63818        -0.037095      0.016862      0.028590
      4.16715     -2.42463      1.07743         0.037095     -0.016862     -0.028590
      4.23568     -2.08891      2.34107        -0.037095      0.016862      0.028590
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.64686417 eV

  energy  without entropy=      -54.63569423  energy(sigma->0) =      -54.64127920
 
 d Force = 0.4213238E-03[ 0.334E-03, 0.508E-03]  d Energy = 0.4209585E-03 0.365E-06
 d Force = 0.1333974E+00[ 0.134E+00, 0.133E+00]  d Ewald  = 0.1333977E+00-0.318E-06


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


    POTLOK:  cpu time    0.0272: real time    0.0272


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000421  1 .order   -0.000421   -0.000508   -0.000334
  (g-gl).g = 0.219E-02      g.g   = 0.219E-02  gl.gl    = 0.104E-01
 g(Force)  = 0.219E-02   g(Stress)= 0.000E+00 ortho     =-0.144E-04
 gamma     =   0.20952
 trial     =   0.23281
 opt step  =   0.67951  (harmonic =   0.67951) maximal distance =0.00264103
 next E    =   -54.647185   (d E  =  -0.00074)


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


    WAVPRE:  cpu time    0.0057: real time    0.0057
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0237: real time    0.0237
     LOOP+:  cpu time    3.0940: real time    3.0941


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0236: real time    0.0237
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.4444: real time    0.4444
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5129: real time    0.5129

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.3400772E-03  (-0.5336289E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8091688 magnetization 

 Broyden mixing:
  rms(total) = 0.60044E-02    rms(broyden)= 0.60031E-02
  rms(prec ) = 0.12648E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.03563487
  -Hartree energ DENC   =      -121.46007737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22435180
  PAW double counting   =      3652.36580483    -3658.08947897
  entropy T*S    EENTRO =        -0.01037973
  eigenvalues    EBANDS =        42.82289630
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64720419 eV

  energy without entropy =      -54.63682447  energy(sigma->0) =      -54.64201433


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5119: real time    0.5119
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5775: real time    0.5775

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2032841E-04  (-0.4456365E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8092049 magnetization 

 Broyden mixing:
  rms(total) = 0.33955E-02    rms(broyden)= 0.33953E-02
  rms(prec ) = 0.66574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8939
  1.8939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.03563487
  -Hartree energ DENC   =      -121.40290653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22017916
  PAW double counting   =      3650.91089841    -3656.63325896
  entropy T*S    EENTRO =        -0.01040722
  eigenvalues    EBANDS =        42.76863233
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64718386 eV

  energy without entropy =      -54.63677665  energy(sigma->0) =      -54.64198026


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0209: real time    0.0209
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4615: real time    0.4615
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5271: real time    0.5271

 eigenvalue-minimisations  :  1570
 total energy-change (2. order) : 0.1840936E-04  (-0.5071131E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8093006 magnetization 

 Broyden mixing:
  rms(total) = 0.57503E-03    rms(broyden)= 0.57500E-03
  rms(prec ) = 0.95258E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5676
  1.2221  1.9130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.03563487
  -Hartree energ DENC   =      -121.35714723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.21683656
  PAW double counting   =      3648.37824106    -3654.09942637
  entropy T*S    EENTRO =        -0.01043125
  eigenvalues    EBANDS =        42.72508283
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64716546 eV

  energy without entropy =      -54.63673420  energy(sigma->0) =      -54.64194983


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5323: real time    0.5326
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5559: real time    0.5562

 eigenvalue-minimisations  :  1530
 total energy-change (2. order) :-0.2367708E-06  (-0.5155505E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8093006 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1386.03563487
  -Hartree energ DENC   =      -121.36551098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.21743137
  PAW double counting   =      3648.02188565    -3653.74322640
  entropy T*S    EENTRO =        -0.01042738
  eigenvalues    EBANDS =        42.73300311
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64716569 eV

  energy without entropy =      -54.63673831  energy(sigma->0) =      -54.64195200


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8188       2 -44.8188       3 -44.8188       4 -44.8188       5 -44.8188
       6 -44.8188       7 -44.8188       8 -44.8188
 
 
 
 E-fermi :  11.1262     XC(G=0): -13.6287     alpha+bet :-18.8091

 Fermi energy:        11.1261553290

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7818      2.00000
      2      -6.1673      2.00000
      3      -3.8403      2.00000
      4      -3.7075      2.00000
      5      -2.7666      2.00000
      6      -1.8569      2.00000
      7      -1.5241      2.00000
      8       0.7739      2.00000
      9       3.2169      2.00000
     10       4.1902      2.00000
     11       4.7902      2.00000
     12       6.0610      2.00000
     13       7.2092      2.00000
     14       8.8980      2.00000
     15       9.7648      2.00000
     16       9.9556      2.00000
     17      10.9661      1.97642
     18      11.1881      0.38107
     19      11.6786      0.00000
     20      13.3502      0.00000
     21      16.8717      0.00000
     22      18.7596      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5760      2.00000
      2      -7.5081      2.00000
      3      -6.6097      2.00000
      4      -3.6288      2.00000
      5      -3.3425      2.00000
      6      -0.1322      2.00000
      7       0.5485      2.00000
      8       1.1686      2.00000
      9       3.9965      2.00000
     10       4.3987      2.00000
     11       4.9872      2.00000
     12       5.1535      2.00000
     13       6.4393      2.00000
     14       7.5207      2.00000
     15       9.2224      2.00000
     16       9.2487      2.00000
     17      11.9482      0.00000
     18      12.4029      0.00000
     19      13.3430      0.00000
     20      15.2520      0.00000
     21      16.0761      0.00000
     22      19.1297      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2273      2.00000
      2      -8.1915      2.00000
      3      -6.5045      2.00000
      4      -4.4010      2.00000
      5      -2.6817      2.00000
      6      -0.7737      2.00000
      7       3.0366      2.00000
      8       3.5253      2.00000
      9       3.7812      2.00000
     10       4.0013      2.00000
     11       4.0200      2.00000
     12       4.7423      2.00000
     13       4.7733      2.00000
     14       5.3365      2.00000
     15       8.6494      2.00000
     16      10.2496      2.00000
     17      10.4159      2.00000
     18      15.1867      0.00000
     19      16.1132      0.00000
     20      16.1949      0.00000
     21      17.7776      0.00000
     22      18.4202      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6724      2.00000
      2      -5.5962      2.00000
      3      -5.2956      2.00000
      4      -5.0388      2.00000
      5      -1.8190      2.00000
      6      -0.9169      2.00000
      7       0.6219      2.00000
      8       0.7961      2.00000
      9       2.8200      2.00000
     10       3.3612      2.00000
     11       4.1276      2.00000
     12       5.0261      2.00000
     13       7.6749      2.00000
     14       8.2613      2.00000
     15       8.5118      2.00000
     16       9.5640      2.00000
     17      11.8120      0.00000
     18      12.4655      0.00000
     19      13.0734      0.00000
     20      14.1745      0.00000
     21      16.7358      0.00000
     22      19.0780      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5857      2.00000
      2      -8.6659      2.00000
      3      -3.7816      2.00000
      4      -2.9415      2.00000
      5      -2.7345      2.00000
      6      -1.9864      2.00000
      7      -1.2816      2.00000
      8       0.9039      2.00000
      9       3.4171      2.00000
     10       3.4176      2.00000
     11       4.1660      2.00000
     12       6.4052      2.00000
     13       7.1112      2.00000
     14       7.4661      2.00000
     15       9.9181      2.00000
     16      10.8170      1.99999
     17      11.8699      0.00000
     18      11.9079      0.00000
     19      14.7895      0.00000
     20      15.2125      0.00000
     21      16.8429      0.00000
     22      18.3546      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2024      2.00000
      2      -8.4568      2.00000
      3      -7.2380      2.00000
      4      -3.9595      2.00000
      5      -3.2193      2.00000
      6      -0.1869      2.00000
      7       1.2905      2.00000
      8       1.3485      2.00000
      9       2.2842      2.00000
     10       2.4700      2.00000
     11       3.7711      2.00000
     12       4.7460      2.00000
     13       7.2483      2.00000
     14       9.5859      2.00000
     15       9.6286      2.00000
     16      11.9944      0.00000
     17      12.3608      0.00000
     18      14.5879      0.00000
     19      15.2739      0.00000
     20      15.6751      0.00000
     21      16.0433      0.00000
     22      17.7811      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6361      2.00000
      2      -7.1778      2.00000
      3      -6.9977      2.00000
      4      -5.9374      2.00000
      5      -3.2474      2.00000
      6       0.5523      2.00000
      7       1.4359      2.00000
      8       1.9151      2.00000
      9       2.8902      2.00000
     10       3.4144      2.00000
     11       3.6729      2.00000
     12       4.7028      2.00000
     13       5.4826      2.00000
     14       6.2279      2.00000
     15      11.2978      0.01520
     16      12.1096      0.00000
     17      12.9096      0.00000
     18      15.8975      0.00000
     19      16.1515      0.00000
     20      16.9098      0.00000
     21      17.5980      0.00000
     22      18.0629      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7619      2.00000
      2      -7.7452      2.00000
      3      -5.1186      2.00000
      4      -4.8454      2.00000
      5      -1.8461      2.00000
      6      -0.1363      2.00000
      7       0.6532      2.00000
      8       0.6883      2.00000
      9       2.4499      2.00000
     10       2.4781      2.00000
     11       3.9916      2.00000
     12       5.0723      2.00000
     13       7.5345      2.00000
     14       7.6790      2.00000
     15       9.0419      2.00000
     16      10.7783      2.00000
     17      12.4854      0.00000
     18      14.0473      0.00000
     19      14.9242      0.00000
     20      16.4641      0.00000
     21      16.5630      0.00000
     22      18.0080      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7705      2.00000
      2      -8.4516      2.00000
      3      -4.0189      2.00000
      4      -2.7382      2.00000
      5      -2.4528      2.00000
      6      -1.5010      2.00000
      7      -0.1507      2.00000
      8       1.2336      2.00000
      9       1.6181      2.00000
     10       1.9511      2.00000
     11       2.3143      2.00000
     12       5.7625      2.00000
     13       8.8705      2.00000
     14       9.8402      2.00000
     15      10.2394      2.00000
     16      10.4163      2.00000
     17      12.3859      0.00000
     18      12.4405      0.00000
     19      14.0685      0.00000
     20      16.6219      0.00000
     21      17.2448      0.00000
     22      17.8677      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1840      2.00000
      2      -7.3205      2.00000
      3      -6.0150      2.00000
      4      -5.3039      2.00000
      5      -1.2939      2.00000
      6      -1.1828      2.00000
      7      -0.2419      2.00000
      8       0.4204      2.00000
      9       2.1076      2.00000
     10       2.5565      2.00000
     11       3.8211      2.00000
     12       4.4671      2.00000
     13       7.7034      2.00000
     14       9.2127      2.00000
     15      11.1029      1.25774
     16      13.9153      0.00000
     17      13.9737      0.00000
     18      13.9798      0.00000
     19      14.7754      0.00000
     20      15.3705      0.00000
     21      18.0090      0.00000
     22      18.0270      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3446      2.00000
      2      -8.1407      2.00000
      3      -7.9930      2.00000
      4      -6.3112      2.00000
      5      -1.3357      2.00000
      6      -0.1237      2.00000
      7       0.7325      2.00000
      8       2.7922      2.00000
      9       3.0706      2.00000
     10       3.3214      2.00000
     11       4.1828      2.00000
     12       4.4432      2.00000
     13       5.6111      2.00000
     14       6.7469      2.00000
     15       9.5495      2.00000
     16      11.3684      0.00061
     17      13.9607      0.00000
     18      14.6145      0.00000
     19      14.8983      0.00000
     20      16.2745      0.00000
     21      16.7082      0.00000
     22      17.8302      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0636      2.00000
      2      -8.7982      2.00000
      3      -5.4600      2.00000
      4      -5.4256      2.00000
      5      -0.4338      2.00000
      6       0.5180      2.00000
      7       0.8006      2.00000
      8       1.2960      2.00000
      9       1.7391      2.00000
     10       3.1673      2.00000
     11       4.7570      2.00000
     12       5.1190      2.00000
     13       6.2335      2.00000
     14       7.0766      2.00000
     15       9.4546      2.00000
     16       9.7851      2.00000
     17      12.2975      0.00000
     18      12.8077      0.00000
     19      12.9316      0.00000
     20      15.1043      0.00000
     21      18.8466      0.00000
     22      19.1256      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8493      2.00000
      2      -6.1596      2.00000
      3      -4.3029      2.00000
      4      -3.0137      2.00000
      5      -1.8494      2.00000
      6      -1.6398      2.00000
      7      -1.1589      2.00000
      8       0.6762      2.00000
      9       1.1655      2.00000
     10       2.3299      2.00000
     11       4.3225      2.00000
     12       6.0378      2.00000
     13       9.0878      2.00000
     14       9.5247      2.00000
     15       9.9508      2.00000
     16      10.3537      2.00000
     17      10.8999      1.99863
     18      10.9793      1.96220
     19      12.7810      0.00000
     20      15.0003      0.00000
     21      16.3568      0.00000
     22      19.4568      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9332      2.00000
      2      -6.7773      2.00000
      3      -6.2878      2.00000
      4      -4.3504      2.00000
      5      -1.3556      2.00000
      6      -0.7374      2.00000
      7      -0.2937      2.00000
      8       1.1964      2.00000
      9       1.5457      2.00000
     10       2.0947      2.00000
     11       5.1466      2.00000
     12       6.4509      2.00000
     13       8.2631      2.00000
     14       8.3457      2.00000
     15       8.7484      2.00000
     16      10.6385      2.00000
     17      12.1210      0.00000
     18      12.9332      0.00000
     19      13.5636      0.00000
     20      16.5353      0.00000
     21      17.2692      0.00000
     22      17.8278      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7006      2.00000
      2      -8.7496      2.00000
      3      -6.4583      2.00000
      4      -5.6536      2.00000
      5      -1.3151      2.00000
      6       0.1141      2.00000
      7       1.6508      2.00000
      8       2.9721      2.00000
      9       3.7534      2.00000
     10       4.4297      2.00000
     11       4.7738      2.00000
     12       4.9138      2.00000
     13       6.4137      2.00000
     14       6.5536      2.00000
     15       7.1324      2.00000
     16       7.3662      2.00000
     17      11.3717      0.00052
     18      13.6279      0.00000
     19      14.8722      0.00000
     20      15.8387      0.00000
     21      17.7497      0.00000
     22      18.2119      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4323      2.00000
      2      -6.1918      2.00000
      3      -5.8808      2.00000
      4      -5.5031      2.00000
      5      -1.2274      2.00000
      6       0.5690      2.00000
      7       0.9239      2.00000
      8       1.4963      2.00000
      9       2.9123      2.00000
     10       3.2879      2.00000
     11       3.6548      2.00000
     12       6.3011      2.00000
     13       7.1862      2.00000
     14       8.3723      2.00000
     15       8.7354      2.00000
     16       8.8329      2.00000
     17       9.5628      2.00000
     18      10.6284      2.00000
     19      11.5804      0.00000
     20      14.4926      0.00000
     21      18.9921      0.00000
     22      20.6178      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9197      2.00000
      2      -7.1979      2.00000
      3      -6.2142      2.00000
      4      -4.1078      2.00000
      5      -2.4888      2.00000
      6      -0.7975      2.00000
      7       0.8958      2.00000
      8       2.6819      2.00000
      9       3.2645      2.00000
     10       3.2818      2.00000
     11       3.5242      2.00000
     12       4.4194      2.00000
     13       6.4900      2.00000
     14       8.2854      2.00000
     15       8.9953      2.00000
     16      10.9891      1.94736
     17      11.5310      0.00000
     18      13.0126      0.00000
     19      13.5786      0.00000
     20      14.5747      0.00000
     21      16.1309      0.00000
     22      20.7011      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2651      2.00000
      2      -7.9220      2.00000
      3      -5.1180      2.00000
      4      -4.5643      2.00000
      5      -3.1155      2.00000
      6      -1.9305      2.00000
      7      -0.3503      2.00000
      8       2.1105      2.00000
      9       2.3822      2.00000
     10       3.2826      2.00000
     11       4.5938      2.00000
     12       4.6715      2.00000
     13       8.9297      2.00000
     14       9.7482      2.00000
     15      10.0965      2.00000
     16      11.0587      1.65989
     17      11.6301      0.00000
     18      13.5705      0.00000
     19      14.7788      0.00000
     20      14.8605      0.00000
     21      16.0792      0.00000
     22      19.7839      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8510      2.00000
      2      -8.4908      2.00000
      3      -8.3185      2.00000
      4      -2.6535      2.00000
      5      -2.4943      2.00000
      6      -0.5765      2.00000
      7       0.8340      2.00000
      8       1.0198      2.00000
      9       1.0644      2.00000
     10       2.4881      2.00000
     11       5.1038      2.00000
     12       6.5960      2.00000
     13       7.4305      2.00000
     14       8.4766      2.00000
     15       8.7410      2.00000
     16      10.3348      2.00000
     17      11.9499      0.00000
     18      14.7962      0.00000
     19      17.0790      0.00000
     20      17.3531      0.00000
     21      17.3970      0.00000
     22      17.6601      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2793      2.00000
      2      -8.6485      2.00000
      3      -6.1575      2.00000
      4      -4.2942      2.00000
      5      -1.0295      2.00000
      6      -0.8059      2.00000
      7       1.0402      2.00000
      8       2.9635      2.00000
      9       3.5739      2.00000
     10       3.7663      2.00000
     11       4.2781      2.00000
     12       4.4525      2.00000
     13       5.2543      2.00000
     14       5.7586      2.00000
     15       9.6485      2.00000
     16      10.1360      2.00000
     17      10.9519      1.98628
     18      13.8754      0.00000
     19      14.0714      0.00000
     20      14.9032      0.00000
     21      18.9484      0.00000
     22      19.5637      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9359      2.00000
      2      -7.6076      2.00000
      3      -5.8063      2.00000
      4      -5.7198      2.00000
      5      -3.4745      2.00000
      6      -0.8784      2.00000
      7      -0.1903      2.00000
      8       2.3720      2.00000
      9       2.7370      2.00000
     10       4.5967      2.00000
     11       4.9899      2.00000
     12       5.6533      2.00000
     13       7.6789      2.00000
     14       8.1784      2.00000
     15       8.7882      2.00000
     16      11.0100      1.89943
     17      11.7633      0.00000
     18      12.8318      0.00000
     19      14.9751      0.00000
     20      15.5473      0.00000
     21      16.6916      0.00000
     22      19.2410      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1643      2.00000
      2      -8.2601      2.00000
      3      -5.0392      2.00000
      4      -4.9688      2.00000
      5      -3.7042      2.00000
      6      -3.1285      2.00000
      7      -0.3781      2.00000
      8      -0.3012      2.00000
      9       2.0227      2.00000
     10       4.6609      2.00000
     11       5.0407      2.00000
     12       7.8797      2.00000
     13       9.5499      2.00000
     14       9.9898      2.00000
     15      10.7706      2.00000
     16      11.1395      0.85063
     17      11.4047      0.00008
     18      14.0279      0.00000
     19      15.0532      0.00000
     20      15.7109      0.00000
     21      16.1988      0.00000
     22      18.6024      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2566      2.00000
      2      -7.9022      2.00000
      3      -7.8177      2.00000
      4      -4.7495      2.00000
      5      -3.7877      2.00000
      6      -1.4496      2.00000
      7      -0.6595      2.00000
      8       0.9424      2.00000
      9       1.7675      2.00000
     10       4.5626      2.00000
     11       5.1673      2.00000
     12       6.7531      2.00000
     13       8.1173      2.00000
     14       8.7811      2.00000
     15      10.7851      2.00000
     16      11.8153      0.00000
     17      11.8670      0.00000
     18      15.5714      0.00000
     19      16.6254      0.00000
     20      16.9266      0.00000
     21      17.2842      0.00000
     22      18.2630      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5602      2.00000
      2      -7.4989      2.00000
      3      -6.8614      2.00000
      4      -6.0764      2.00000
      5      -2.8885      2.00000
      6      -1.0070      2.00000
      7       0.5534      2.00000
      8       3.3400      2.00000
      9       3.9314      2.00000
     10       4.8444      2.00000
     11       5.1574      2.00000
     12       5.3622      2.00000
     13       5.4100      2.00000
     14       6.8461      2.00000
     15       7.3383      2.00000
     16      10.6910      2.00000
     17      12.6245      0.00000
     18      14.8606      0.00000
     19      16.1347      0.00000
     20      16.8995      0.00000
     21      17.8398      0.00000
     22      18.6588      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6202      2.00000
      2      -8.1250      2.00000
      3      -7.2121      2.00000
      4      -3.8893      2.00000
      5      -2.1104      2.00000
      6      -0.6472      2.00000
      7      -0.2206      2.00000
      8       0.3226      2.00000
      9       1.7538      2.00000
     10       3.6822      2.00000
     11       4.6585      2.00000
     12       7.7050      2.00000
     13       8.0837      2.00000
     14       8.5252      2.00000
     15       9.1142      2.00000
     16      10.6059      2.00000
     17      10.7158      2.00000
     18      14.8449      0.00000
     19      15.2465      0.00000
     20      16.0241      0.00000
     21      17.9464      0.00000
     22      18.7489      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6041      2.00000
      2      -7.9100      2.00000
      3      -5.1000      2.00000
      4      -3.7542      2.00000
      5      -3.7474      2.00000
      6      -2.9067      2.00000
      7      -1.7242      2.00000
      8      -0.3356      2.00000
      9       2.2423      2.00000
     10       3.8013      2.00000
     11       3.9037      2.00000
     12       7.9757      2.00000
     13      10.1124      2.00000
     14      10.6654      2.00000
     15      10.8679      1.99974
     16      11.2196      0.18626
     17      12.8580      0.00000
     18      14.9359      0.00000
     19      15.9532      0.00000
     20      16.4522      0.00000
     21      17.5232      0.00000
     22      18.1194      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4354      2.00000
      2      -8.1297      2.00000
      3      -6.4605      2.00000
      4      -5.9956      2.00000
      5      -4.1110      2.00000
      6      -1.5525      2.00000
      7      -0.6489      2.00000
      8       2.0023      2.00000
      9       3.3153      2.00000
     10       3.3866      2.00000
     11       4.2848      2.00000
     12       8.1799      2.00000
     13       8.2655      2.00000
     14       9.0412      2.00000
     15       9.7964      2.00000
     16      10.1829      2.00000
     17      11.8123      0.00000
     18      14.9643      0.00000
     19      15.7163      0.00000
     20      16.0610      0.00000
     21      16.8864      0.00000
     22      19.6897      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3925      2.00000
      2      -8.1714      2.00000
      3      -7.8335      2.00000
      4      -6.4051      2.00000
      5      -2.9737      2.00000
      6       0.3196      2.00000
      7       2.8009      2.00000
      8       2.8474      2.00000
      9       3.2748      2.00000
     10       3.7590      2.00000
     11       4.6650      2.00000
     12       5.1035      2.00000
     13       5.7751      2.00000
     14       6.3327      2.00000
     15       8.9981      2.00000
     16       9.2546      2.00000
     17      13.6141      0.00000
     18      13.6842      0.00000
     19      14.2548      0.00000
     20      15.3660      0.00000
     21      17.4901      0.00000
     22      20.0150      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8164      2.00000
      2      -7.7255      2.00000
      3      -6.4848      2.00000
      4      -3.2790      2.00000
      5      -0.2103      2.00000
      6       0.0861      2.00000
      7       0.3942      2.00000
      8       0.7785      2.00000
      9       0.8479      2.00000
     10       1.8639      2.00000
     11       3.5928      2.00000
     12       5.4515      2.00000
     13       7.8210      2.00000
     14       9.2685      2.00000
     15       9.9881      2.00000
     16      11.0818      1.46947
     17      11.1846      0.40844
     18      11.9873      0.00000
     19      12.2875      0.00000
     20      16.2267      0.00000
     21      18.5685      0.00000
     22      20.8771      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4426      2.00000
      2      -7.7769      2.00000
      3      -5.3044      2.00000
      4      -4.2845      2.00000
      5      -2.0080      2.00000
      6      -0.9293      2.00000
      7      -0.3762      2.00000
      8       0.3358      2.00000
      9       0.4483      2.00000
     10       2.7751      2.00000
     11       3.4299      2.00000
     12       7.5237      2.00000
     13       8.4748      2.00000
     14      10.4687      2.00000
     15      10.6036      2.00000
     16      10.7342      2.00000
     17      12.3398      0.00000
     18      13.6589      0.00000
     19      14.9037      0.00000
     20      15.8748      0.00000
     21      17.1296      0.00000
     22      18.8654      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8365      2.00000
      2      -8.8324      2.00000
      3      -7.6497      2.00000
      4      -4.3030      2.00000
      5      -1.5480      2.00000
      6      -1.1983      2.00000
      7       0.9184      2.00000
      8       2.0104      2.00000
      9       2.0752      2.00000
     10       2.8542      2.00000
     11       4.6161      2.00000
     12       5.3378      2.00000
     13       7.7455      2.00000
     14       8.5943      2.00000
     15       8.8565      2.00000
     16      10.1955      2.00000
     17      12.6220      0.00000
     18      12.6865      0.00000
     19      15.7752      0.00000
     20      16.0859      0.00000
     21      17.0087      0.00000
     22      19.8427      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8785      2.00000
      2      -8.8982      2.00000
      3      -6.2528      2.00000
      4      -5.5563      2.00000
      5      -0.3716      2.00000
      6       1.0798      2.00000
      7       1.8924      2.00000
      8       2.1973      2.00000
      9       2.8936      2.00000
     10       3.5372      2.00000
     11       4.3781      2.00000
     12       4.7964      2.00000
     13       5.3118      2.00000
     14       6.4266      2.00000
     15       6.9519      2.00000
     16      10.7770      2.00000
     17      11.4181      0.00004
     18      12.9424      0.00000
     19      13.5637      0.00000
     20      13.8971      0.00000
     21      18.9253      0.00000
     22      21.9517      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
  9.413  12.499  -0.000   0.000   0.000   0.001  -0.004  -0.000
 12.499  16.596  -0.000   0.000   0.000   0.001  -0.005  -0.000
 -0.000  -0.000  -3.626   0.002  -0.003   7.092  -0.005   0.004
  0.000   0.000   0.002  -3.630   0.002  -0.005   7.099  -0.005
  0.000   0.000  -0.003   0.002  -3.622   0.004  -0.005   7.087
  0.001   0.001   7.092  -0.005   0.004 -15.963   0.013  -0.004
 -0.004  -0.005  -0.005   7.099  -0.005   0.013 -15.972   0.010
 -0.000  -0.000   0.004  -0.005   7.087  -0.004   0.010 -15.959
 total augmentation occupancy for first ion, spin component:           1
  8.627  -3.999  -0.068   0.668  -0.117  -0.015   0.110  -0.020
 -3.999   1.983   0.038  -0.388   0.063   0.009  -0.060   0.011
 -0.068   0.038   1.678   0.136   0.224   0.142  -0.005   0.036
  0.668  -0.388   0.136   1.917   0.024  -0.005   0.174  -0.012
 -0.117   0.063   0.224   0.024   1.379   0.036  -0.012   0.097
 -0.015   0.009   0.142  -0.005   0.036   0.015  -0.001   0.005
  0.110  -0.060  -0.005   0.174  -0.012  -0.001   0.019  -0.002
 -0.020   0.011   0.036  -0.012   0.097   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0528: real time    0.0528
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1306: real time    0.1306
    STRESS:  cpu time    0.3265: real time    0.3265
    FORCOR:  cpu time    0.0286: real time    0.0286
    FORHAR:  cpu time    0.0069: real time    0.0069
    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   123.33301   123.33301   123.33301
  Ewald    -712.55112  -404.50336  -268.98332   235.71180    32.85908   -43.42525
  Hartree    -9.96890    57.44264    73.89411    51.22552    15.61915    -5.56367
  E(xc)    -124.78686  -123.76095  -123.57206     0.73910    -0.20456    -0.33713
  Local     220.22662  -124.50753  -253.64382  -263.59488   -45.94594    43.12249
  n-local   -28.89847   -30.18731   -31.60693     0.07919    -8.69503    -4.71329
  augment    -3.15623    -3.29027    -3.48832    -0.10058     0.01494     0.04710
  Kinetic   563.44263   534.90535   514.89279   -27.19165    60.51426    38.89439
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.64068    29.43158    30.82546    -3.13150    54.16189    28.02465
  in kB    1038.88718  1106.19921  1158.58892  -117.69881  2035.69884  1053.31911
  external pressure =     1101.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.936E+01 -.109E+02 0.532E+02   0.929E+01 0.111E+02 -.548E+02   0.654E-01 -.190E+00 0.153E+01   -.322E-03 -.429E-06 -.185E-03
   0.936E+01 0.109E+02 -.532E+02   -.929E+01 -.111E+02 0.548E+02   -.654E-01 0.190E+00 -.153E+01   0.322E-03 0.429E-06 0.185E-03
   -.936E+01 -.109E+02 0.532E+02   0.929E+01 0.111E+02 -.548E+02   0.654E-01 -.190E+00 0.153E+01   -.322E-03 -.429E-06 -.185E-03
   0.936E+01 0.109E+02 -.532E+02   -.929E+01 -.111E+02 0.548E+02   -.654E-01 0.190E+00 -.153E+01   0.322E-03 0.429E-06 0.185E-03
   -.936E+01 -.109E+02 0.532E+02   0.929E+01 0.111E+02 -.548E+02   0.654E-01 -.190E+00 0.153E+01   -.322E-03 -.429E-06 -.185E-03
   0.936E+01 0.109E+02 -.532E+02   -.929E+01 -.111E+02 0.548E+02   -.654E-01 0.190E+00 -.153E+01   0.322E-03 0.429E-06 0.185E-03
   -.936E+01 -.109E+02 0.532E+02   0.929E+01 0.111E+02 -.548E+02   0.654E-01 -.190E+00 0.153E+01   -.322E-03 -.429E-06 -.185E-03
   0.936E+01 0.109E+02 -.532E+02   -.929E+01 -.111E+02 0.548E+02   -.654E-01 0.190E+00 -.153E+01   0.322E-03 0.429E-06 0.185E-03
 -----------------------------------------------------------------------------------------------
   0.205E-11 0.371E-12 -.959E-12   0.711E-14 0.178E-14 -.711E-14   -.694E-16 0.000E+00 -.222E-15   0.144E-12 -.842E-13 0.364E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38532     -1.09491      1.47281        -0.005145     -0.018479      0.006152
      2.45038     -0.75855      2.73717         0.005145      0.018479     -0.006152
      2.89093     -0.52367     -0.89478        -0.005145     -0.018479      0.006152
      2.95599     -0.18732      0.36959         0.005145      0.018479     -0.006152
      1.62851     -2.64724      0.37418        -0.005145     -0.018479      0.006152
      1.69357     -2.31089      1.63854         0.005145      0.018479     -0.006152
      4.16888     -2.42495      1.07707        -0.005145     -0.018479      0.006152
      4.23394     -2.08860      2.34143         0.005145      0.018479     -0.006152
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.64716569 eV

  energy  without entropy=      -54.63673831  energy(sigma->0) =      -54.64195200
 
 d Force = 0.2995124E-03[-0.423E-04, 0.641E-03]  d Energy = 0.3015271E-03-0.201E-05
 d Force = 0.2583729E+00[ 0.260E+00, 0.257E+00]  d Ewald  = 0.2583751E+00-0.226E-05


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


    POTLOK:  cpu time    0.0294: real time    0.0294


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




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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0282: real time    0.0282
     LOOP+:  cpu time    2.7910: real time    2.7913


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0272: real time    0.0272
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.6199: real time    0.6199
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7111: real time    0.7111

 eigenvalue-minimisations  :  1450
 total energy-change (2. order) :-0.3490387E-04  (-0.2072805E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8094741 magnetization 

 Broyden mixing:
  rms(total) = 0.16916E-02    rms(broyden)= 0.16913E-02
  rms(prec ) = 0.35591E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.98426740
  -Hartree energ DENC   =      -121.39397913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.21878719
  PAW double counting   =      3647.52756788    -3653.24892859
  entropy T*S    EENTRO =        -0.01049399
  eigenvalues    EBANDS =        42.70879986
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64720036 eV

  energy without entropy =      -54.63670637  energy(sigma->0) =      -54.64195336


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0300: real time    0.0300
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.6980: real time    0.6981
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0436: real time    0.0436
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7758: real time    0.7758

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) : 0.2097620E-05  (-0.2827926E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8094518 magnetization 

 Broyden mixing:
  rms(total) = 0.94086E-03    rms(broyden)= 0.94084E-03
  rms(prec ) = 0.18954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9800
  1.9800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.98426740
  -Hartree energ DENC   =      -121.40904854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.21985875
  PAW double counting   =      3647.76226227    -3653.48388534
  entropy T*S    EENTRO =        -0.01048505
  eigenvalues    EBANDS =        42.72305322
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64719826 eV

  energy without entropy =      -54.63671322  energy(sigma->0) =      -54.64195574


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0218: real time    0.0218
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4603: real time    0.4603
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0416: real time    0.0416
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5268: real time    0.5268

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) : 0.1401430E-05  (-0.4100440E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8094228 magnetization 

 Broyden mixing:
  rms(total) = 0.12900E-03    rms(broyden)= 0.12899E-03
  rms(prec ) = 0.26364E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5676
  1.1843  1.9509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.98426740
  -Hartree energ DENC   =      -121.42149401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22073258
  PAW double counting   =      3648.18349502    -3653.90532768
  entropy T*S    EENTRO =        -0.01047649
  eigenvalues    EBANDS =        42.73482730
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64719686 eV

  energy without entropy =      -54.63672037  energy(sigma->0) =      -54.64195862


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0210
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3002: real time    0.3002
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3237: real time    0.3237

 eigenvalue-minimisations  :   782
 total energy-change (2. order) :-0.1506555E-07  (-0.4148639E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8094228 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.98426740
  -Hartree energ DENC   =      -121.41894501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22055063
  PAW double counting   =      3648.22713135    -3653.94890893
  entropy T*S    EENTRO =        -0.01047765
  eigenvalues    EBANDS =        42.73240631
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64719688 eV

  energy without entropy =      -54.63671923  energy(sigma->0) =      -54.64195805


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8179       2 -44.8179       3 -44.8179       4 -44.8179       5 -44.8179
       6 -44.8179       7 -44.8179       8 -44.8179
 
 
 
 E-fermi :  11.1238     XC(G=0): -13.6285     alpha+bet :-18.8091

 Fermi energy:        11.1238371840

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7818      2.00000
      2      -6.1683      2.00000
      3      -3.8403      2.00000
      4      -3.7082      2.00000
      5      -2.7633      2.00000
      6      -1.8584      2.00000
      7      -1.5274      2.00000
      8       0.7773      2.00000
      9       3.2139      2.00000
     10       4.1953      2.00000
     11       4.7938      2.00000
     12       6.0623      2.00000
     13       7.2090      2.00000
     14       8.9020      2.00000
     15       9.7625      2.00000
     16       9.9564      2.00000
     17      10.9646      1.97564
     18      11.1823      0.40875
     19      11.6761      0.00000
     20      13.3449      0.00000
     21      16.8747      0.00000
     22      18.7613      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5761      2.00000
      2      -7.5086      2.00000
      3      -6.6109      2.00000
      4      -3.6293      2.00000
      5      -3.3393      2.00000
      6      -0.1358      2.00000
      7       0.5528      2.00000
      8       1.1665      2.00000
      9       3.9990      2.00000
     10       4.4027      2.00000
     11       4.9892      2.00000
     12       5.1514      2.00000
     13       6.4376      2.00000
     14       7.5182      2.00000
     15       9.2248      2.00000
     16       9.2436      2.00000
     17      11.9502      0.00000
     18      12.4070      0.00000
     19      13.3389      0.00000
     20      15.2486      0.00000
     21      16.0786      0.00000
     22      19.1292      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2275      2.00000
      2      -8.1918      2.00000
      3      -6.5056      2.00000
      4      -4.4018      2.00000
      5      -2.6790      2.00000
      6      -0.7709      2.00000
      7       3.0363      2.00000
      8       3.5229      2.00000
      9       3.7793      2.00000
     10       4.0041      2.00000
     11       4.0184      2.00000
     12       4.7468      2.00000
     13       4.7718      2.00000
     14       5.3332      2.00000
     15       8.6476      2.00000
     16      10.2508      2.00000
     17      10.4199      2.00000
     18      15.1897      0.00000
     19      16.1099      0.00000
     20      16.1948      0.00000
     21      17.7785      0.00000
     22      18.4164      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6725      2.00000
      2      -5.5969      2.00000
      3      -5.2963      2.00000
      4      -5.0394      2.00000
      5      -1.8160      2.00000
      6      -0.9156      2.00000
      7       0.6213      2.00000
      8       0.7944      2.00000
      9       2.8167      2.00000
     10       3.3606      2.00000
     11       4.1324      2.00000
     12       5.0307      2.00000
     13       7.6763      2.00000
     14       8.2622      2.00000
     15       8.5074      2.00000
     16       9.5640      2.00000
     17      11.8135      0.00000
     18      12.4621      0.00000
     19      13.0720      0.00000
     20      14.1701      0.00000
     21      16.7400      0.00000
     22      19.0794      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5858      2.00000
      2      -8.6663      2.00000
      3      -3.7819      2.00000
      4      -2.9414      2.00000
      5      -2.7365      2.00000
      6      -1.9838      2.00000
      7      -1.2857      2.00000
      8       0.9082      2.00000
      9       3.4205      2.00000
     10       3.4208      2.00000
     11       4.1663      2.00000
     12       6.4026      2.00000
     13       7.1119      2.00000
     14       7.4658      2.00000
     15       9.9149      2.00000
     16      10.8120      1.99999
     17      11.8742      0.00000
     18      11.9085      0.00000
     19      14.7873      0.00000
     20      15.2086      0.00000
     21      16.8431      0.00000
     22      18.3561      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2024      2.00000
      2      -8.4575      2.00000
      3      -7.2387      2.00000
      4      -3.9597      2.00000
      5      -3.2167      2.00000
      6      -0.1884      2.00000
      7       1.2862      2.00000
      8       1.3479      2.00000
      9       2.2874      2.00000
     10       2.4747      2.00000
     11       3.7704      2.00000
     12       4.7503      2.00000
     13       7.2460      2.00000
     14       9.5832      2.00000
     15       9.6243      2.00000
     16      11.9983      0.00000
     17      12.3620      0.00000
     18      14.5920      0.00000
     19      15.2678      0.00000
     20      15.6769      0.00000
     21      16.0387      0.00000
     22      17.7820      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6365      2.00000
      2      -7.1791      2.00000
      3      -6.9978      2.00000
      4      -5.9376      2.00000
      5      -3.2444      2.00000
      6       0.5518      2.00000
      7       1.4375      2.00000
      8       1.9184      2.00000
      9       2.8892      2.00000
     10       3.4121      2.00000
     11       3.6712      2.00000
     12       4.7022      2.00000
     13       5.4808      2.00000
     14       6.2300      2.00000
     15      11.2985      0.01351
     16      12.1124      0.00000
     17      12.9075      0.00000
     18      15.8999      0.00000
     19      16.1504      0.00000
     20      16.9103      0.00000
     21      17.5976      0.00000
     22      18.0597      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7621      2.00000
      2      -7.7454      2.00000
      3      -5.1202      2.00000
      4      -4.8457      2.00000
      5      -1.8435      2.00000
      6      -0.1337      2.00000
      7       0.6509      2.00000
      8       0.6875      2.00000
      9       2.4490      2.00000
     10       2.4819      2.00000
     11       3.9896      2.00000
     12       5.0771      2.00000
     13       7.5321      2.00000
     14       7.6771      2.00000
     15       9.0392      2.00000
     16      10.7817      2.00000
     17      12.4854      0.00000
     18      14.0472      0.00000
     19      14.9232      0.00000
     20      16.4634      0.00000
     21      16.5605      0.00000
     22      18.0093      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7707      2.00000
      2      -8.4517      2.00000
      3      -4.0185      2.00000
      4      -2.7416      2.00000
      5      -2.4526      2.00000
      6      -1.5044      2.00000
      7      -0.1480      2.00000
      8       1.2350      2.00000
      9       1.6218      2.00000
     10       1.9517      2.00000
     11       2.3185      2.00000
     12       5.7627      2.00000
     13       8.8695      2.00000
     14       9.8404      2.00000
     15      10.2355      2.00000
     16      10.4122      2.00000
     17      12.3883      0.00000
     18      12.4383      0.00000
     19      14.0689      0.00000
     20      16.6221      0.00000
     21      17.2459      0.00000
     22      17.8659      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1843      2.00000
      2      -7.3205      2.00000
      3      -6.0159      2.00000
      4      -5.3042      2.00000
      5      -1.2913      2.00000
      6      -1.1839      2.00000
      7      -0.2429      2.00000
      8       0.4231      2.00000
      9       2.1041      2.00000
     10       2.5595      2.00000
     11       3.8220      2.00000
     12       4.4706      2.00000
     13       7.7005      2.00000
     14       9.2092      2.00000
     15      11.1026      1.23561
     16      13.9145      0.00000
     17      13.9765      0.00000
     18      13.9835      0.00000
     19      14.7708      0.00000
     20      15.3716      0.00000
     21      18.0077      0.00000
     22      18.0246      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3452      2.00000
      2      -8.1409      2.00000
      3      -7.9935      2.00000
      4      -6.3113      2.00000
      5      -1.3331      2.00000
      6      -0.1208      2.00000
      7       0.7317      2.00000
      8       2.7904      2.00000
      9       3.0721      2.00000
     10       3.3228      2.00000
     11       4.1808      2.00000
     12       4.4431      2.00000
     13       5.6101      2.00000
     14       6.7454      2.00000
     15       9.5476      2.00000
     16      11.3696      0.00051
     17      13.9618      0.00000
     18      14.6150      0.00000
     19      14.9013      0.00000
     20      16.2716      0.00000
     21      16.7086      0.00000
     22      17.8321      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0637      2.00000
      2      -8.7984      2.00000
      3      -5.4602      2.00000
      4      -5.4268      2.00000
      5      -0.4320      2.00000
      6       0.5211      2.00000
      7       0.7971      2.00000
      8       1.2958      2.00000
      9       1.7420      2.00000
     10       3.1705      2.00000
     11       4.7579      2.00000
     12       5.1173      2.00000
     13       6.2326      2.00000
     14       7.0738      2.00000
     15       9.4564      2.00000
     16       9.7815      2.00000
     17      12.2981      0.00000
     18      12.8041      0.00000
     19      12.9345      0.00000
     20      15.1050      0.00000
     21      18.8444      0.00000
     22      19.1264      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8494      2.00000
      2      -6.1599      2.00000
      3      -4.3028      2.00000
      4      -3.0143      2.00000
      5      -1.8534      2.00000
      6      -1.6417      2.00000
      7      -1.1562      2.00000
      8       0.6804      2.00000
      9       1.1636      2.00000
     10       2.3336      2.00000
     11       4.3268      2.00000
     12       6.0385      2.00000
     13       9.0902      2.00000
     14       9.5246      2.00000
     15       9.9487      2.00000
     16      10.3508      2.00000
     17      10.9009      1.99838
     18      10.9741      1.96576
     19      12.7780      0.00000
     20      14.9959      0.00000
     21      16.3605      0.00000
     22      19.4599      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9334      2.00000
      2      -6.7777      2.00000
      3      -6.2881      2.00000
      4      -4.3516      2.00000
      5      -1.3565      2.00000
      6      -0.7348      2.00000
      7      -0.2912      2.00000
      8       1.1949      2.00000
      9       1.5490      2.00000
     10       2.0919      2.00000
     11       5.1506      2.00000
     12       6.4524      2.00000
     13       8.2602      2.00000
     14       8.3430      2.00000
     15       8.7473      2.00000
     16      10.6352      2.00000
     17      12.1243      0.00000
     18      12.9309      0.00000
     19      13.5668      0.00000
     20      16.5373      0.00000
     21      17.2670      0.00000
     22      17.8270      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7008      2.00000
      2      -8.7500      2.00000
      3      -6.4586      2.00000
      4      -5.6546      2.00000
      5      -1.3121      2.00000
      6       0.1162      2.00000
      7       1.6540      2.00000
      8       2.9705      2.00000
      9       3.7518      2.00000
     10       4.4310      2.00000
     11       4.7722      2.00000
     12       4.9109      2.00000
     13       6.4137      2.00000
     14       6.5503      2.00000
     15       7.1332      2.00000
     16       7.3664      2.00000
     17      11.3766      0.00035
     18      13.6299      0.00000
     19      14.8694      0.00000
     20      15.8374      0.00000
     21      17.7517      0.00000
     22      18.2094      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4324      2.00000
      2      -6.1923      2.00000
      3      -5.8811      2.00000
      4      -5.5039      2.00000
      5      -1.2244      2.00000
      6       0.5657      2.00000
      7       0.9225      2.00000
      8       1.4998      2.00000
      9       2.9155      2.00000
     10       3.2848      2.00000
     11       3.6588      2.00000
     12       6.3018      2.00000
     13       7.1839      2.00000
     14       8.3713      2.00000
     15       8.7352      2.00000
     16       8.8371      2.00000
     17       9.5588      2.00000
     18      10.6298      2.00000
     19      11.5780      0.00000
     20      14.4878      0.00000
     21      18.9941      0.00000
     22      20.6188      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9198      2.00000
      2      -7.1982      2.00000
      3      -6.2152      2.00000
      4      -4.1084      2.00000
      5      -2.4856      2.00000
      6      -0.7991      2.00000
      7       0.8949      2.00000
      8       2.6831      2.00000
      9       3.2680      2.00000
     10       3.2802      2.00000
     11       3.5256      2.00000
     12       4.4212      2.00000
     13       6.4898      2.00000
     14       8.2827      2.00000
     15       8.9916      2.00000
     16      10.9902      1.94124
     17      11.5342      0.00000
     18      13.0102      0.00000
     19      13.5786      0.00000
     20      14.5708      0.00000
     21      16.1335      0.00000
     22      20.7086      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2652      2.00000
      2      -7.9227      2.00000
      3      -5.1184      2.00000
      4      -4.5646      2.00000
      5      -3.1128      2.00000
      6      -1.9324      2.00000
      7      -0.3540      2.00000
      8       2.1151      2.00000
      9       2.3846      2.00000
     10       3.2833      2.00000
     11       4.5978      2.00000
     12       4.6704      2.00000
     13       8.9304      2.00000
     14       9.7459      2.00000
     15      10.0933      2.00000
     16      11.0531      1.68270
     17      11.6319      0.00000
     18      13.5685      0.00000
     19      14.7807      0.00000
     20      14.8637      0.00000
     21      16.0768      0.00000
     22      19.7823      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8514      2.00000
      2      -8.4909      2.00000
      3      -8.3189      2.00000
      4      -2.6541      2.00000
      5      -2.4920      2.00000
      6      -0.5791      2.00000
      7       0.8316      2.00000
      8       1.0192      2.00000
      9       1.0683      2.00000
     10       2.4918      2.00000
     11       5.1084      2.00000
     12       6.5929      2.00000
     13       7.4294      2.00000
     14       8.4739      2.00000
     15       8.7368      2.00000
     16      10.3391      2.00000
     17      11.9528      0.00000
     18      14.7911      0.00000
     19      17.0820      0.00000
     20      17.3532      0.00000
     21      17.3951      0.00000
     22      17.6629      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2795      2.00000
      2      -8.6489      2.00000
      3      -6.1579      2.00000
      4      -4.2955      2.00000
      5      -1.0264      2.00000
      6      -0.8040      2.00000
      7       1.0397      2.00000
      8       2.9667      2.00000
      9       3.5738      2.00000
     10       3.7654      2.00000
     11       4.2760      2.00000
     12       4.4494      2.00000
     13       5.2522      2.00000
     14       5.7602      2.00000
     15       9.6523      2.00000
     16      10.1364      2.00000
     17      10.9512      1.98540
     18      13.8723      0.00000
     19      14.0717      0.00000
     20      14.9044      0.00000
     21      18.9501      0.00000
     22      19.5665      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9360      2.00000
      2      -7.6085      2.00000
      3      -5.8067      2.00000
      4      -5.7205      2.00000
      5      -3.4718      2.00000
      6      -0.8802      2.00000
      7      -0.1892      2.00000
      8       2.3717      2.00000
      9       2.7365      2.00000
     10       4.5983      2.00000
     11       4.9947      2.00000
     12       5.6558      2.00000
     13       7.6770      2.00000
     14       8.1746      2.00000
     15       8.7853      2.00000
     16      11.0103      1.89178
     17      11.7621      0.00000
     18      12.8354      0.00000
     19      14.9703      0.00000
     20      15.5487      0.00000
     21      16.6904      0.00000
     22      19.2444      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1643      2.00000
      2      -8.2613      2.00000
      3      -5.0393      2.00000
      4      -4.9658      2.00000
      5      -3.7061      2.00000
      6      -3.1287      2.00000
      7      -0.3788      2.00000
      8      -0.3045      2.00000
      9       2.0264      2.00000
     10       4.6647      2.00000
     11       5.0460      2.00000
     12       7.8791      2.00000
     13       9.5487      2.00000
     14       9.9865      2.00000
     15      10.7724      2.00000
     16      11.1334      0.89201
     17      11.4049      0.00007
     18      14.0293      0.00000
     19      15.0481      0.00000
     20      15.7135      0.00000
     21      16.1949      0.00000
     22      18.6041      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2577      2.00000
      2      -7.9026      2.00000
      3      -7.8176      2.00000
      4      -4.7466      2.00000
      5      -3.7882      2.00000
      6      -1.4503      2.00000
      7      -0.6614      2.00000
      8       0.9396      2.00000
      9       1.7711      2.00000
     10       4.5667      2.00000
     11       5.1724      2.00000
     12       6.7513      2.00000
     13       8.1150      2.00000
     14       8.7764      2.00000
     15      10.7876      2.00000
     16      11.8140      0.00000
     17      11.8692      0.00000
     18      15.5725      0.00000
     19      16.6209      0.00000
     20      16.9269      0.00000
     21      17.2785      0.00000
     22      18.2607      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5604      2.00000
      2      -7.4997      2.00000
      3      -6.8615      2.00000
      4      -6.0771      2.00000
      5      -2.8861      2.00000
      6      -1.0048      2.00000
      7       0.5529      2.00000
      8       3.3377      2.00000
      9       3.9284      2.00000
     10       4.8486      2.00000
     11       5.1556      2.00000
     12       5.3614      2.00000
     13       5.4150      2.00000
     14       6.8424      2.00000
     15       7.3382      2.00000
     16      10.6951      2.00000
     17      12.6234      0.00000
     18      14.8603      0.00000
     19      16.1307      0.00000
     20      16.8976      0.00000
     21      17.8413      0.00000
     22      18.6578      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6205      2.00000
      2      -8.1251      2.00000
      3      -7.2124      2.00000
      4      -3.8908      2.00000
      5      -2.1082      2.00000
      6      -0.6455      2.00000
      7      -0.2230      2.00000
      8       0.3218      2.00000
      9       1.7541      2.00000
     10       3.6864      2.00000
     11       4.6626      2.00000
     12       7.7013      2.00000
     13       8.0841      2.00000
     14       8.5252      2.00000
     15       9.1118      2.00000
     16      10.6046      2.00000
     17      10.7139      2.00000
     18      14.8439      0.00000
     19      15.2480      0.00000
     20      16.0249      0.00000
     21      17.9476      0.00000
     22      18.7454      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6046      2.00000
      2      -7.9099      2.00000
      3      -5.0998      2.00000
      4      -3.7564      2.00000
      5      -3.7450      2.00000
      6      -2.9069      2.00000
      7      -1.7251      2.00000
      8      -0.3392      2.00000
      9       2.2466      2.00000
     10       3.8050      2.00000
     11       3.9080      2.00000
     12       7.9764      2.00000
     13      10.1094      2.00000
     14      10.6635      2.00000
     15      10.8625      1.99978
     16      11.2188      0.17938
     17      12.8621      0.00000
     18      14.9372      0.00000
     19      15.9458      0.00000
     20      16.4545      0.00000
     21      17.5182      0.00000
     22      18.1191      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4364      2.00000
      2      -8.1297      2.00000
      3      -6.4610      2.00000
      4      -5.9959      2.00000
      5      -4.1082      2.00000
      6      -1.5541      2.00000
      7      -0.6496      2.00000
      8       2.0001      2.00000
      9       3.3188      2.00000
     10       3.3896      2.00000
     11       4.2887      2.00000
     12       8.1793      2.00000
     13       8.2628      2.00000
     14       9.0373      2.00000
     15       9.7962      2.00000
     16      10.1824      2.00000
     17      11.8124      0.00000
     18      14.9652      0.00000
     19      15.7139      0.00000
     20      16.0607      0.00000
     21      16.8862      0.00000
     22      19.6896      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3928      2.00000
      2      -8.1715      2.00000
      3      -7.8338      2.00000
      4      -6.4066      2.00000
      5      -2.9706      2.00000
      6       0.3214      2.00000
      7       2.8005      2.00000
      8       2.8454      2.00000
      9       3.2781      2.00000
     10       3.7570      2.00000
     11       4.6644      2.00000
     12       5.1018      2.00000
     13       5.7786      2.00000
     14       6.3313      2.00000
     15       8.9974      2.00000
     16       9.2526      2.00000
     17      13.6154      0.00000
     18      13.6844      0.00000
     19      14.2532      0.00000
     20      15.3674      0.00000
     21      17.4916      0.00000
     22      20.0191      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8166      2.00000
      2      -7.7258      2.00000
      3      -6.4851      2.00000
      4      -3.2803      2.00000
      5      -0.2113      2.00000
      6       0.0859      2.00000
      7       0.3968      2.00000
      8       0.7756      2.00000
      9       0.8500      2.00000
     10       1.8673      2.00000
     11       3.5969      2.00000
     12       5.4506      2.00000
     13       7.8178      2.00000
     14       9.2649      2.00000
     15       9.9879      2.00000
     16      11.0826      1.44041
     17      11.1848      0.38869
     18      11.9862      0.00000
     19      12.2902      0.00000
     20      16.2238      0.00000
     21      18.5687      0.00000
     22      20.8783      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4428      2.00000
      2      -7.7770      2.00000
      3      -5.3046      2.00000
      4      -4.2849      2.00000
      5      -2.0105      2.00000
      6      -0.9267      2.00000
      7      -0.3789      2.00000
      8       0.3348      2.00000
      9       0.4513      2.00000
     10       2.7790      2.00000
     11       3.4342      2.00000
     12       7.5232      2.00000
     13       8.4756      2.00000
     14      10.4644      2.00000
     15      10.5995      2.00000
     16      10.7325      2.00000
     17      12.3402      0.00000
     18      13.6565      0.00000
     19      14.9071      0.00000
     20      15.8768      0.00000
     21      17.1297      0.00000
     22      18.8642      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8369      2.00000
      2      -8.8326      2.00000
      3      -7.6500      2.00000
      4      -4.3036      2.00000
      5      -1.5497      2.00000
      6      -1.1956      2.00000
      7       0.9209      2.00000
      8       2.0139      2.00000
      9       2.0724      2.00000
     10       2.8536      2.00000
     11       4.6203      2.00000
     12       5.3372      2.00000
     13       7.7435      2.00000
     14       8.5912      2.00000
     15       8.8529      2.00000
     16      10.1965      2.00000
     17      12.6249      0.00000
     18      12.6846      0.00000
     19      15.7749      0.00000
     20      16.0872      0.00000
     21      17.0105      0.00000
     22      19.8430      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8786      2.00000
      2      -8.8984      2.00000
      3      -6.2535      2.00000
      4      -5.5568      2.00000
      5      -0.3687      2.00000
      6       1.0825      2.00000
      7       1.8940      2.00000
      8       2.1991      2.00000
      9       2.8925      2.00000
     10       3.5353      2.00000
     11       4.3781      2.00000
     12       4.7937      2.00000
     13       5.3099      2.00000
     14       6.4251      2.00000
     15       6.9517      2.00000
     16      10.7770      2.00000
     17      11.4207      0.00003
     18      12.9430      0.00000
     19      13.5646      0.00000
     20      13.8958      0.00000
     21      18.9258      0.00000
     22      21.9543      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
  9.413  12.499  -0.000   0.000   0.000   0.001  -0.004  -0.000
 12.499  16.596  -0.000   0.000   0.000   0.001  -0.005  -0.000
 -0.000  -0.000  -3.626   0.002  -0.003   7.092  -0.005   0.004
  0.000   0.000   0.002  -3.630   0.002  -0.005   7.099  -0.005
  0.000   0.000  -0.003   0.002  -3.622   0.004  -0.005   7.087
  0.001   0.001   7.092  -0.005   0.004 -15.963   0.013  -0.004
 -0.004  -0.005  -0.005   7.099  -0.005   0.013 -15.972   0.010
 -0.000  -0.000   0.004  -0.005   7.087  -0.004   0.010 -15.959
 total augmentation occupancy for first ion, spin component:           1
  8.629  -4.000  -0.068   0.669  -0.118  -0.015   0.110  -0.020
 -4.000   1.984   0.038  -0.388   0.064   0.009  -0.060   0.011
 -0.068   0.038   1.679   0.137   0.225   0.142  -0.005   0.036
  0.669  -0.388   0.137   1.916   0.024  -0.005   0.174  -0.012
 -0.118   0.064   0.225   0.024   1.379   0.036  -0.012   0.097
 -0.015   0.009   0.142  -0.005   0.036   0.015  -0.001   0.005
  0.110  -0.060  -0.005   0.174  -0.012  -0.001   0.019  -0.002
 -0.020   0.011   0.036  -0.012   0.097   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0423: real time    0.0423
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1008: real time    0.1008
    STRESS:  cpu time    0.2305: real time    0.2305
    FORCOR:  cpu time    0.0214: real time    0.0214
    FORHAR:  cpu time    0.0051: real time    0.0051
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   123.33301   123.33301   123.33301
  Ewald    -712.41904  -404.26871  -269.29869   235.82990    33.11367   -43.35359
  Hartree    -9.93437    57.49031    73.86231    51.24580    15.67841    -5.54358
  E(xc)    -124.78998  -123.76430  -123.57640     0.73916    -0.20417    -0.33691
  Local     220.11440  -124.76462  -253.36202  -263.74116   -46.24977    43.03434
  n-local   -28.89034   -30.20361   -31.62148     0.06478    -8.70706    -4.71374
  augment    -3.15745    -3.29126    -3.48858    -0.10054     0.01490     0.04714
  Kinetic   563.37167   534.96993   514.97028   -27.11599    60.54205    38.90363
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.62790    29.50075    30.81843    -3.07805    54.18803    28.03729
  in kB    1038.40690  1108.79895  1158.32452  -115.68982  2036.68155  1053.79421
  external pressure =     1101.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.944E+01 -.110E+02 0.533E+02   0.937E+01 0.111E+02 -.548E+02   0.603E-01 -.182E+00 0.153E+01   0.197E-04 0.918E-04 0.110E-03
   0.944E+01 0.110E+02 -.533E+02   -.937E+01 -.111E+02 0.548E+02   -.603E-01 0.182E+00 -.153E+01   -.197E-04 -.918E-04 -.110E-03
   -.944E+01 -.110E+02 0.533E+02   0.937E+01 0.111E+02 -.548E+02   0.603E-01 -.182E+00 0.153E+01   0.197E-04 0.918E-04 0.110E-03
   0.944E+01 0.110E+02 -.533E+02   -.937E+01 -.111E+02 0.548E+02   -.603E-01 0.182E+00 -.153E+01   -.197E-04 -.918E-04 -.110E-03
   -.944E+01 -.110E+02 0.533E+02   0.937E+01 0.111E+02 -.548E+02   0.603E-01 -.182E+00 0.153E+01   0.197E-04 0.918E-04 0.110E-03
   0.944E+01 0.110E+02 -.533E+02   -.937E+01 -.111E+02 0.548E+02   -.603E-01 0.182E+00 -.153E+01   -.197E-04 -.918E-04 -.110E-03
   -.944E+01 -.110E+02 0.533E+02   0.937E+01 0.111E+02 -.548E+02   0.603E-01 -.182E+00 0.153E+01   0.197E-04 0.918E-04 0.110E-03
   0.944E+01 0.110E+02 -.533E+02   -.937E+01 -.111E+02 0.548E+02   -.603E-01 0.182E+00 -.153E+01   -.197E-04 -.918E-04 -.110E-03
 -----------------------------------------------------------------------------------------------
   -.113E-11 0.472E-12 0.975E-12   0.142E-13 -.533E-14 0.213E-13   0.139E-16 0.000E+00 0.222E-15   -.105E-12 0.753E-13 -.530E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38539     -1.09522      1.47287        -0.001482     -0.004220      0.010527
      2.45031     -0.75824      2.73711         0.001482      0.004220     -0.010527
      2.89100     -0.52398     -0.89471        -0.001482     -0.004220      0.010527
      2.95592     -0.18700      0.36952         0.001482      0.004220     -0.010527
      1.62858     -2.64756      0.37424        -0.001482     -0.004220      0.010527
      1.69350     -2.31057      1.63847         0.001482      0.004220     -0.010527
      4.16895     -2.42526      1.07714        -0.001482     -0.004220      0.010527
      4.23387     -2.08828      2.34137         0.001482      0.004220     -0.010527
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.64719688 eV

  energy  without entropy=      -54.63671923  energy(sigma->0) =      -54.64195805
 
 d Force = 0.3107327E-04[ 0.153E-04, 0.469E-04]  d Energy = 0.3118312E-04-0.110E-06
 d Force =-0.5136748E-01[-0.514E-01,-0.513E-01]  d Ewald  =-0.5136748E-01-0.727E-08


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


    POTLOK:  cpu time    0.0220: real time    0.0220


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000031  1 .order   -0.000031   -0.000047   -0.000015
  (g-gl).g = 0.257E-03      g.g   = 0.157E-03  gl.gl    = 0.219E-02
 g(Force)  = 0.157E-03   g(Stress)= 0.000E+00 ortho     =-0.947E-04
 gamma     =   0.11731
 trial     =   0.32215
 opt step  =   0.47784  (harmonic =   0.47784) maximal distance =0.00046593
 next E    =   -54.647200   (d E  =  -0.00003)


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


    WAVPRE:  cpu time    0.0047: real time    0.0047
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0195: real time    0.0195
     LOOP+:  cpu time    2.7901: real time    2.7902


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0202: real time    0.0202
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4746: real time    0.4747
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0511: real time    0.0511
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5492: real time    0.5492

 eigenvalue-minimisations  :  1474
 total energy-change (2. order) :-0.4594675E-05  (-0.4839119E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8095146 magnetization 

 Broyden mixing:
  rms(total) = 0.82814E-03    rms(broyden)= 0.82800E-03
  rms(prec ) = 0.17342E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.95940715
  -Hartree energ DENC   =      -121.43116391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22110341
  PAW double counting   =      3648.30728190    -3654.02903790
  entropy T*S    EENTRO =        -0.01050872
  eigenvalues    EBANDS =        42.71921710
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64720146 eV

  energy without entropy =      -54.63669273  energy(sigma->0) =      -54.64194709


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.6946: real time    0.6947
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7235: real time    0.7235

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4759700E-06  (-0.6523981E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8095146 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.95940715
  -Hartree energ DENC   =      -121.43861414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22163553
  PAW double counting   =      3648.42411666    -3654.14600831
  entropy T*S    EENTRO =        -0.01050442
  eigenvalues    EBANDS =        42.72626702
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64720098 eV

  energy without entropy =      -54.63669656  energy(sigma->0) =      -54.64194877


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8178       2 -44.8178       3 -44.8178       4 -44.8178       5 -44.8178
       6 -44.8178       7 -44.8178       8 -44.8178
 
 
 
 E-fermi :  11.1225     XC(G=0): -13.6284     alpha+bet :-18.8091

 Fermi energy:        11.1224806257

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7821      2.00000
      2      -6.1692      2.00000
      3      -3.8406      2.00000
      4      -3.7088      2.00000
      5      -2.7617      2.00000
      6      -1.8595      2.00000
      7      -1.5296      2.00000
      8       0.7791      2.00000
      9       3.2123      2.00000
     10       4.1976      2.00000
     11       4.7955      2.00000
     12       6.0629      2.00000
     13       7.2088      2.00000
     14       8.9039      2.00000
     15       9.7610      2.00000
     16       9.9567      2.00000
     17      10.9639      1.97511
     18      11.1790      0.42399
     19      11.6746      0.00000
     20      13.3423      0.00000
     21      16.8760      0.00000
     22      18.7621      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5764      2.00000
      2      -7.5090      2.00000
      3      -6.6119      2.00000
      4      -3.6299      2.00000
      5      -3.3376      2.00000
      6      -0.1380      2.00000
      7       0.5551      2.00000
      8       1.1651      2.00000
      9       4.0000      2.00000
     10       4.4045      2.00000
     11       4.9902      2.00000
     12       5.1503      2.00000
     13       6.4366      2.00000
     14       7.5166      2.00000
     15       9.2260      2.00000
     16       9.2408      2.00000
     17      11.9512      0.00000
     18      12.4090      0.00000
     19      13.3367      0.00000
     20      15.2469      0.00000
     21      16.0797      0.00000
     22      19.1290      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2278      2.00000
      2      -8.1921      2.00000
      3      -6.5065      2.00000
      4      -4.4026      2.00000
      5      -2.6776      2.00000
      6      -0.7696      2.00000
      7       3.0361      2.00000
      8       3.5217      2.00000
      9       3.7781      2.00000
     10       4.0053      2.00000
     11       4.0172      2.00000
     12       4.7490      2.00000
     13       4.7707      2.00000
     14       5.3313      2.00000
     15       8.6465      2.00000
     16      10.2512      2.00000
     17      10.4219      2.00000
     18      15.1912      0.00000
     19      16.1083      0.00000
     20      16.1946      0.00000
     21      17.7788      0.00000
     22      18.4144      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6728      2.00000
      2      -5.5976      2.00000
      3      -5.2971      2.00000
      4      -5.0399      2.00000
      5      -1.8146      2.00000
      6      -0.9150      2.00000
      7       0.6208      2.00000
      8       0.7933      2.00000
      9       2.8150      2.00000
     10       3.3603      2.00000
     11       4.1347      2.00000
     12       5.0329      2.00000
     13       7.6769      2.00000
     14       8.2625      2.00000
     15       8.5050      2.00000
     16       9.5638      2.00000
     17      11.8143      0.00000
     18      12.4603      0.00000
     19      13.0711      0.00000
     20      14.1679      0.00000
     21      16.7418      0.00000
     22      19.0800      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5860      2.00000
      2      -8.6667      2.00000
      3      -3.7823      2.00000
      4      -2.9417      2.00000
      5      -2.7379      2.00000
      6      -1.9826      2.00000
      7      -1.2882      2.00000
      8       0.9105      2.00000
      9       3.4222      2.00000
     10       3.4222      2.00000
     11       4.1664      2.00000
     12       6.4011      2.00000
     13       7.1122      2.00000
     14       7.4656      2.00000
     15       9.9130      2.00000
     16      10.8091      1.99999
     17      11.8763      0.00000
     18      11.9087      0.00000
     19      14.7860      0.00000
     20      15.2067      0.00000
     21      16.8430      0.00000
     22      18.3567      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2027      2.00000
      2      -8.4581      2.00000
      3      -7.2392      2.00000
      4      -3.9601      2.00000
      5      -3.2153      2.00000
      6      -0.1895      2.00000
      7       1.2836      2.00000
      8       1.3475      2.00000
      9       2.2889      2.00000
     10       2.4771      2.00000
     11       3.7699      2.00000
     12       4.7524      2.00000
     13       7.2445      2.00000
     14       9.5816      2.00000
     15       9.6219      2.00000
     16      12.0001      0.00000
     17      12.3626      0.00000
     18      14.5941      0.00000
     19      15.2646      0.00000
     20      15.6777      0.00000
     21      16.0364      0.00000
     22      17.7823      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6368      2.00000
      2      -7.1800      2.00000
      3      -6.9982      2.00000
      4      -5.9380      2.00000
      5      -3.2429      2.00000
      6       0.5515      2.00000
      7       1.4382      2.00000
      8       1.9199      2.00000
      9       2.8887      2.00000
     10       3.4107      2.00000
     11       3.6700      2.00000
     12       4.7016      2.00000
     13       5.4797      2.00000
     14       6.2308      2.00000
     15      11.2987      0.01272
     16      12.1138      0.00000
     17      12.9062      0.00000
     18      15.9010      0.00000
     19      16.1498      0.00000
     20      16.9104      0.00000
     21      17.5973      0.00000
     22      18.0581      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7623      2.00000
      2      -7.7458      2.00000
      3      -5.1214      2.00000
      4      -4.8462      2.00000
      5      -1.8422      2.00000
      6      -0.1326      2.00000
      7       0.6495      2.00000
      8       0.6869      2.00000
      9       2.4485      2.00000
     10       2.4837      2.00000
     11       3.9885      2.00000
     12       5.0795      2.00000
     13       7.5306      2.00000
     14       7.6760      2.00000
     15       9.0375      2.00000
     16      10.7835      2.00000
     17      12.4854      0.00000
     18      14.0470      0.00000
     19      14.9226      0.00000
     20      16.4629      0.00000
     21      16.5593      0.00000
     22      18.0098      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7710      2.00000
      2      -8.4520      2.00000
      3      -4.0184      2.00000
      4      -2.7437      2.00000
      5      -2.4528      2.00000
      6      -1.5065      2.00000
      7      -0.1467      2.00000
      8       1.2354      2.00000
      9       1.6237      2.00000
     10       1.9520      2.00000
     11       2.3206      2.00000
     12       5.7628      2.00000
     13       8.8689      2.00000
     14       9.8404      2.00000
     15      10.2333      2.00000
     16      10.4098      2.00000
     17      12.3895      0.00000
     18      12.4372      0.00000
     19      14.0690      0.00000
     20      16.6221      0.00000
     21      17.2463      0.00000
     22      17.8648      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1847      2.00000
      2      -7.3208      2.00000
      3      -6.0166      2.00000
      4      -5.3046      2.00000
      5      -1.2900      2.00000
      6      -1.1847      2.00000
      7      -0.2434      2.00000
      8       0.4244      2.00000
      9       2.1019      2.00000
     10       2.5609      2.00000
     11       3.8224      2.00000
     12       4.4724      2.00000
     13       7.6987      2.00000
     14       9.2071      2.00000
     15      11.1023      1.22433
     16      13.9141      0.00000
     17      13.9778      0.00000
     18      13.9851      0.00000
     19      14.7684      0.00000
     20      15.3720      0.00000
     21      18.0069      0.00000
     22      18.0233      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3458      2.00000
      2      -8.1412      2.00000
      3      -7.9941      2.00000
      4      -6.3116      2.00000
      5      -1.3318      2.00000
      6      -0.1195      2.00000
      7       0.7312      2.00000
      8       2.7893      2.00000
      9       3.0727      2.00000
     10       3.3233      2.00000
     11       4.1795      2.00000
     12       4.4429      2.00000
     13       5.6092      2.00000
     14       6.7444      2.00000
     15       9.5465      2.00000
     16      11.3700      0.00046
     17      13.9624      0.00000
     18      14.6152      0.00000
     19      14.9028      0.00000
     20      16.2701      0.00000
     21      16.7087      0.00000
     22      17.8330      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0640      2.00000
      2      -8.7988      2.00000
      3      -5.4606      2.00000
      4      -5.4277      2.00000
      5      -0.4312      2.00000
      6       0.5226      2.00000
      7       0.7950      2.00000
      8       1.2956      2.00000
      9       1.7433      2.00000
     10       3.1720      2.00000
     11       4.7583      2.00000
     12       5.1163      2.00000
     13       6.2320      2.00000
     14       7.0721      2.00000
     15       9.4573      2.00000
     16       9.7793      2.00000
     17      12.2983      0.00000
     18      12.8022      0.00000
     19      12.9359      0.00000
     20      15.1053      0.00000
     21      18.8432      0.00000
     22      19.1267      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8496      2.00000
      2      -6.1604      2.00000
      3      -4.3030      2.00000
      4      -3.0148      2.00000
      5      -1.8558      2.00000
      6      -1.6430      2.00000
      7      -1.1550      2.00000
      8       0.6826      2.00000
      9       1.1627      2.00000
     10       2.3354      2.00000
     11       4.3289      2.00000
     12       6.0389      2.00000
     13       9.0913      2.00000
     14       9.5244      2.00000
     15       9.9474      2.00000
     16      10.3493      2.00000
     17      10.9014      1.99823
     18      10.9712      1.96757
     19      12.7764      0.00000
     20      14.9937      0.00000
     21      16.3622      0.00000
     22      19.4614      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9337      2.00000
      2      -6.7781      2.00000
      3      -6.2886      2.00000
      4      -4.3525      2.00000
      5      -1.3572      2.00000
      6      -0.7335      2.00000
      7      -0.2899      2.00000
      8       1.1942      2.00000
      9       1.5505      2.00000
     10       2.0902      2.00000
     11       5.1524      2.00000
     12       6.4531      2.00000
     13       8.2584      2.00000
     14       8.3414      2.00000
     15       8.7465      2.00000
     16      10.6334      2.00000
     17      12.1260      0.00000
     18      12.9297      0.00000
     19      13.5683      0.00000
     20      16.5382      0.00000
     21      17.2659      0.00000
     22      17.8264      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7011      2.00000
      2      -8.7504      2.00000
      3      -6.4590      2.00000
      4      -5.6555      2.00000
      5      -1.3106      2.00000
      6       0.1172      2.00000
      7       1.6554      2.00000
      8       2.9693      2.00000
      9       3.7509      2.00000
     10       4.4314      2.00000
     11       4.7710      2.00000
     12       4.9091      2.00000
     13       6.4134      2.00000
     14       6.5485      2.00000
     15       7.1334      2.00000
     16       7.3664      2.00000
     17      11.3791      0.00029
     18      13.6310      0.00000
     19      14.8680      0.00000
     20      15.8367      0.00000
     21      17.7525      0.00000
     22      18.2081      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4327      2.00000
      2      -6.1930      2.00000
      3      -5.8815      2.00000
      4      -5.5046      2.00000
      5      -1.2229      2.00000
      6       0.5636      2.00000
      7       0.9215      2.00000
      8       1.5016      2.00000
      9       2.9170      2.00000
     10       3.2832      2.00000
     11       3.6607      2.00000
     12       6.3021      2.00000
     13       7.1824      2.00000
     14       8.3707      2.00000
     15       8.7350      2.00000
     16       8.8393      2.00000
     17       9.5564      2.00000
     18      10.6304      2.00000
     19      11.5768      0.00000
     20      14.4854      0.00000
     21      18.9950      0.00000
     22      20.6192      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9201      2.00000
      2      -7.1986      2.00000
      3      -6.2161      2.00000
      4      -4.1090      2.00000
      5      -2.4840      2.00000
      6      -0.8001      2.00000
      7       0.8943      2.00000
      8       2.6836      2.00000
      9       3.2696      2.00000
     10       3.2793      2.00000
     11       3.5262      2.00000
     12       4.4221      2.00000
     13       6.4895      2.00000
     14       8.2811      2.00000
     15       8.9895      2.00000
     16      10.9907      1.93766
     17      11.5358      0.00000
     18      13.0089      0.00000
     19      13.5785      0.00000
     20      14.5689      0.00000
     21      16.1346      0.00000
     22      20.7121      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2655      2.00000
      2      -7.9233      2.00000
      3      -5.1188      2.00000
      4      -4.5649      2.00000
      5      -3.1114      2.00000
      6      -1.9336      2.00000
      7      -0.3563      2.00000
      8       2.1174      2.00000
      9       2.3856      2.00000
     10       3.2837      2.00000
     11       4.5997      2.00000
     12       4.6697      2.00000
     13       8.9307      2.00000
     14       9.7446      2.00000
     15      10.0913      2.00000
     16      11.0500      1.69457
     17      11.6329      0.00000
     18      13.5674      0.00000
     19      14.7814      0.00000
     20      14.8652      0.00000
     21      16.0755      0.00000
     22      19.7813      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8519      2.00000
      2      -8.4913      2.00000
      3      -8.3192      2.00000
      4      -2.6548      2.00000
      5      -2.4909      2.00000
      6      -0.5808      2.00000
      7       0.8301      2.00000
      8       1.0188      2.00000
      9       1.0704      2.00000
     10       2.4935      2.00000
     11       5.1105      2.00000
     12       6.5912      2.00000
     13       7.4287      2.00000
     14       8.4722      2.00000
     15       8.7343      2.00000
     16      10.3412      2.00000
     17      11.9542      0.00000
     18      14.7884      0.00000
     19      17.0835      0.00000
     20      17.3530      0.00000
     21      17.3940      0.00000
     22      17.6643      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2798      2.00000
      2      -8.6493      2.00000
      3      -6.1584      2.00000
      4      -4.2965      2.00000
      5      -1.0248      2.00000
      6      -0.8031      2.00000
      7       1.0394      2.00000
      8       2.9682      2.00000
      9       3.5736      2.00000
     10       3.7648      2.00000
     11       4.2747      2.00000
     12       4.4477      2.00000
     13       5.2508      2.00000
     14       5.7608      2.00000
     15       9.6542      2.00000
     16      10.1364      2.00000
     17      10.9507      1.98490
     18      13.8707      0.00000
     19      14.0718      0.00000
     20      14.9048      0.00000
     21      18.9508      0.00000
     22      19.5678      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9362      2.00000
      2      -7.6093      2.00000
      3      -5.8071      2.00000
      4      -5.7211      2.00000
      5      -3.4704      2.00000
      6      -0.8815      2.00000
      7      -0.1888      2.00000
      8       2.3712      2.00000
      9       2.7362      2.00000
     10       4.5989      2.00000
     11       4.9969      2.00000
     12       5.6571      2.00000
     13       7.6758      2.00000
     14       8.1724      2.00000
     15       8.7835      2.00000
     16      11.0103      1.88741
     17      11.7614      0.00000
     18      12.8373      0.00000
     19      14.9680      0.00000
     20      15.5492      0.00000
     21      16.6897      0.00000
     22      19.2460      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1645      2.00000
      2      -8.2623      2.00000
      3      -5.0395      2.00000
      4      -4.9642      2.00000
      5      -3.7074      2.00000
      6      -3.1291      2.00000
      7      -0.3792      2.00000
      8      -0.3066      2.00000
      9       2.0283      2.00000
     10       4.6665      2.00000
     11       5.0485      2.00000
     12       7.8788      2.00000
     13       9.5478      2.00000
     14       9.9846      2.00000
     15      10.7732      2.00000
     16      11.1301      0.91416
     17      11.4049      0.00006
     18      14.0299      0.00000
     19      15.0455      0.00000
     20      15.7148      0.00000
     21      16.1928      0.00000
     22      18.6049      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2587      2.00000
      2      -7.9030      2.00000
      3      -7.8179      2.00000
      4      -4.7451      2.00000
      5      -3.7888      2.00000
      6      -1.4507      2.00000
      7      -0.6626      2.00000
      8       0.9378      2.00000
      9       1.7730      2.00000
     10       4.5686      2.00000
     11       5.1748      2.00000
     12       6.7503      2.00000
     13       8.1135      2.00000
     14       8.7737      2.00000
     15      10.7888      2.00000
     16      11.8131      0.00000
     17      11.8701      0.00000
     18      15.5729      0.00000
     19      16.6186      0.00000
     20      16.9270      0.00000
     21      17.2756      0.00000
     22      18.2596      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5607      2.00000
      2      -7.5005      2.00000
      3      -6.8619      2.00000
      4      -6.0777      2.00000
      5      -2.8850      2.00000
      6      -1.0037      2.00000
      7       0.5526      2.00000
      8       3.3362      2.00000
      9       3.9266      2.00000
     10       4.8505      2.00000
     11       5.1544      2.00000
     12       5.3607      2.00000
     13       5.4173      2.00000
     14       6.8404      2.00000
     15       7.3380      2.00000
     16      10.6971      2.00000
     17      12.6226      0.00000
     18      14.8601      0.00000
     19      16.1287      0.00000
     20      16.8966      0.00000
     21      17.8419      0.00000
     22      18.6573      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6209      2.00000
      2      -8.1254      2.00000
      3      -7.2128      2.00000
      4      -3.8919      2.00000
      5      -2.1072      2.00000
      6      -0.6447      2.00000
      7      -0.2245      2.00000
      8       0.3213      2.00000
      9       1.7541      2.00000
     10       3.6883      2.00000
     11       4.6646      2.00000
     12       7.6991      2.00000
     13       8.0842      2.00000
     14       8.5251      2.00000
     15       9.1103      2.00000
     16      10.6039      2.00000
     17      10.7128      2.00000
     18      14.8433      0.00000
     19      15.2487      0.00000
     20      16.0253      0.00000
     21      17.9480      0.00000
     22      18.7437      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6052      2.00000
      2      -7.9101      2.00000
      3      -5.0999      2.00000
      4      -3.7579      2.00000
      5      -3.7439      2.00000
      6      -2.9072      2.00000
      7      -1.7255      2.00000
      8      -0.3415      2.00000
      9       2.2489      2.00000
     10       3.8068      2.00000
     11       3.9100      2.00000
     12       7.9767      2.00000
     13      10.1076      2.00000
     14      10.6624      2.00000
     15      10.8594      1.99980
     16      11.2182      0.17596
     17      12.8639      0.00000
     18      14.9377      0.00000
     19      15.9419      0.00000
     20      16.4556      0.00000
     21      17.5156      0.00000
     22      18.1188      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4371      2.00000
      2      -8.1300      2.00000
      3      -6.4615      2.00000
      4      -5.9963      2.00000
      5      -4.1068      2.00000
      6      -1.5551      2.00000
      7      -0.6500      2.00000
      8       1.9987      2.00000
      9       3.3205      2.00000
     10       3.3909      2.00000
     11       4.2905      2.00000
     12       8.1790      2.00000
     13       8.2612      2.00000
     14       9.0350      2.00000
     15       9.7960      2.00000
     16      10.1820      2.00000
     17      11.8124      0.00000
     18      14.9656      0.00000
     19      15.7127      0.00000
     20      16.0605      0.00000
     21      16.8861      0.00000
     22      19.6895      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3932      2.00000
      2      -8.1718      2.00000
      3      -7.8342      2.00000
      4      -6.4077      2.00000
      5      -2.9690      2.00000
      6       0.3223      2.00000
      7       2.8002      2.00000
      8       2.8441      2.00000
      9       3.2796      2.00000
     10       3.7559      2.00000
     11       4.6641      2.00000
     12       5.1006      2.00000
     13       5.7801      2.00000
     14       6.3303      2.00000
     15       8.9970      2.00000
     16       9.2514      2.00000
     17      13.6160      0.00000
     18      13.6844      0.00000
     19      14.2524      0.00000
     20      15.3680      0.00000
     21      17.4922      0.00000
     22      20.0210      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8169      2.00000
      2      -7.7261      2.00000
      3      -6.4855      2.00000
      4      -3.2812      2.00000
      5      -0.2122      2.00000
      6       0.0857      2.00000
      7       0.3979      2.00000
      8       0.7738      2.00000
      9       0.8511      2.00000
     10       1.8690      2.00000
     11       3.5988      2.00000
     12       5.4501      2.00000
     13       7.8159      2.00000
     14       9.2628      2.00000
     15       9.9877      2.00000
     16      11.0829      1.42443
     17      11.1848      0.37833
     18      11.9856      0.00000
     19      12.2915      0.00000
     20      16.2223      0.00000
     21      18.5686      0.00000
     22      20.8789      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4431      2.00000
      2      -7.7774      2.00000
      3      -5.3049      2.00000
      4      -4.2854      2.00000
      5      -2.0121      2.00000
      6      -0.9255      2.00000
      7      -0.3807      2.00000
      8       0.3343      2.00000
      9       0.4527      2.00000
     10       2.7809      2.00000
     11       3.4363      2.00000
     12       7.5229      2.00000
     13       8.4759      2.00000
     14      10.4619      2.00000
     15      10.5971      2.00000
     16      10.7315      2.00000
     17      12.3403      0.00000
     18      13.6552      0.00000
     19      14.9088      0.00000
     20      15.8776      0.00000
     21      17.1295      0.00000
     22      18.8635      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8374      2.00000
      2      -8.8329      2.00000
      3      -7.6504      2.00000
      4      -4.3042      2.00000
      5      -1.5508      2.00000
      6      -1.1943      2.00000
      7       0.9221      2.00000
      8       2.0155      2.00000
      9       2.0707      2.00000
     10       2.8532      2.00000
     11       4.6222      2.00000
     12       5.3368      2.00000
     13       7.7424      2.00000
     14       8.5893      2.00000
     15       8.8507      2.00000
     16      10.1969      2.00000
     17      12.6263      0.00000
     18      12.6835      0.00000
     19      15.7746      0.00000
     20      16.0877      0.00000
     21      17.0113      0.00000
     22      19.8430      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8789      2.00000
      2      -8.8987      2.00000
      3      -6.2542      2.00000
      4      -5.5574      2.00000
      5      -0.3673      2.00000
      6       1.0837      2.00000
      7       1.8947      2.00000
      8       2.1998      2.00000
      9       2.8918      2.00000
     10       3.5343      2.00000
     11       4.3780      2.00000
     12       4.7921      2.00000
     13       5.3087      2.00000
     14       6.4240      2.00000
     15       6.9514      2.00000
     16      10.7769      2.00000
     17      11.4220      0.00002
     18      12.9433      0.00000
     19      13.5650      0.00000
     20      13.8950      0.00000
     21      18.9259      0.00000
     22      21.9555      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
  9.413  12.499  -0.000   0.000   0.000   0.001  -0.004  -0.000
 12.499  16.596  -0.000   0.000   0.000   0.001  -0.005  -0.000
 -0.000  -0.000  -3.626   0.002  -0.003   7.092  -0.005   0.004
  0.000   0.000   0.002  -3.630   0.002  -0.005   7.098  -0.005
  0.000   0.000  -0.003   0.002  -3.622   0.004  -0.005   7.087
  0.001   0.001   7.092  -0.005   0.004 -15.963   0.013  -0.004
 -0.004  -0.005  -0.005   7.098  -0.005   0.013 -15.972   0.010
 -0.000  -0.000   0.004  -0.005   7.087  -0.004   0.010 -15.959
 total augmentation occupancy for first ion, spin component:           1
  8.629  -4.000  -0.069   0.669  -0.119  -0.015   0.110  -0.020
 -4.000   1.984   0.039  -0.388   0.064   0.009  -0.060   0.011
 -0.069   0.039   1.679   0.137   0.225   0.142  -0.005   0.036
  0.669  -0.388   0.137   1.916   0.024  -0.005   0.174  -0.012
 -0.119   0.064   0.225   0.024   1.379   0.036  -0.012   0.097
 -0.015   0.009   0.142  -0.005   0.036   0.015  -0.001   0.005
  0.110  -0.060  -0.005   0.174  -0.012  -0.001   0.019  -0.002
 -0.020   0.011   0.036  -0.012   0.097   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1411: real time    0.1411
    STRESS:  cpu time    0.3248: real time    0.3248
    FORCOR:  cpu time    0.0284: real time    0.0284
    FORHAR:  cpu time    0.0068: real time    0.0068
    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   123.33301   123.33301   123.33301
  Ewald    -712.35501  -404.15533  -269.45123   235.88699    33.23669   -43.31899
  Hartree    -9.91722    57.51617    73.84839    51.25766    15.70931    -5.53339
  E(xc)    -124.79094  -123.76546  -123.57798     0.73914    -0.20397    -0.33684
  Local     220.06432  -124.89399  -253.22698  -263.81915   -46.40256    42.99101
  n-local   -28.88718   -30.21294   -31.63024     0.05742    -8.71325    -4.71400
  augment    -3.15808    -3.29181    -3.48873    -0.10054     0.01488     0.04714
  Kinetic   563.33949   535.00629   515.01265   -27.07792    60.55675    38.90885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.62838    29.53595    30.81889    -3.05641    54.19783    28.04379
  in kB    1038.42510  1110.12190  1158.34192  -114.87639  2037.04985  1054.03859
  external pressure =     1102.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.947E+01 -.110E+02 0.533E+02   0.941E+01 0.112E+02 -.548E+02   0.572E-01 -.179E+00 0.153E+01   0.103E-02 0.243E-02 -.186E-02
   0.947E+01 0.110E+02 -.533E+02   -.941E+01 -.112E+02 0.548E+02   -.572E-01 0.179E+00 -.153E+01   -.103E-02 -.243E-02 0.186E-02
   -.947E+01 -.110E+02 0.533E+02   0.941E+01 0.112E+02 -.548E+02   0.572E-01 -.179E+00 0.153E+01   0.103E-02 0.243E-02 -.186E-02
   0.947E+01 0.110E+02 -.533E+02   -.941E+01 -.112E+02 0.548E+02   -.572E-01 0.179E+00 -.153E+01   -.103E-02 -.243E-02 0.186E-02
   -.947E+01 -.110E+02 0.533E+02   0.941E+01 0.112E+02 -.548E+02   0.572E-01 -.179E+00 0.153E+01   0.103E-02 0.243E-02 -.186E-02
   0.947E+01 0.110E+02 -.533E+02   -.941E+01 -.112E+02 0.548E+02   -.572E-01 0.179E+00 -.153E+01   -.103E-02 -.243E-02 0.186E-02
   -.947E+01 -.110E+02 0.533E+02   0.941E+01 0.112E+02 -.548E+02   0.572E-01 -.179E+00 0.153E+01   0.103E-02 0.243E-02 -.186E-02
   0.947E+01 0.110E+02 -.533E+02   -.941E+01 -.112E+02 0.548E+02   -.572E-01 0.179E+00 -.153E+01   -.103E-02 -.243E-02 0.186E-02
 -----------------------------------------------------------------------------------------------
   -.124E-11 0.928E-12 0.175E-12   -.178E-14 0.124E-13 0.000E+00   -.208E-16 0.278E-16 -.222E-15   0.130E-12 -.128E-12 0.982E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38542     -1.09537      1.47291        -0.000226      0.001922      0.013715
      2.45028     -0.75809      2.73707         0.000226     -0.001922     -0.013715
      2.89103     -0.52413     -0.89468        -0.000226      0.001922      0.013715
      2.95589     -0.18685      0.36949         0.000226     -0.001922     -0.013715
      1.62861     -2.64771      0.37427        -0.000226      0.001922      0.013715
      1.69347     -2.31042      1.63844         0.000226     -0.001922     -0.013715
      4.16898     -2.42542      1.07717        -0.000226      0.001922      0.013715
      4.23384     -2.08813      2.34134         0.000226     -0.001922     -0.013715
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.64720098 eV

  energy  without entropy=      -54.63669656  energy(sigma->0) =      -54.64194877
 
 d Force = 0.4213601E-05[ 0.105E-05, 0.738E-05]  d Energy = 0.4103640E-05 0.110E-06
 d Force =-0.2486025E-01[-0.249E-01,-0.248E-01]  d Ewald  =-0.2486025E-01-0.796E-09


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


    POTLOK:  cpu time    0.0292: real time    0.0292


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




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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0273: real time    0.0273
     LOOP+:  cpu time    1.9036: real time    1.9037


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0277: real time    0.0277
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6538: real time    0.6539
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0444: real time    0.0444
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7299: real time    0.7299

 eigenvalue-minimisations  :  1636
 total energy-change (2. order) :-0.7443444E-05  (-0.1697781E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8098390 magnetization 

 Broyden mixing:
  rms(total) = 0.19745E-02    rms(broyden)= 0.19742E-02
  rms(prec ) = 0.43155E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.83970630
  -Hartree energ DENC   =      -121.49791734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22500736
  PAW double counting   =      3648.63155709    -3654.35355870
  entropy T*S    EENTRO =        -0.01057534
  eigenvalues    EBANDS =        42.66267053
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64720890 eV

  energy without entropy =      -54.63663355  energy(sigma->0) =      -54.64192123


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0224: real time    0.0224
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5022: real time    0.5022
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0415: real time    0.0424
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5693: real time    0.5702

 eigenvalue-minimisations  :  1652
 total energy-change (2. order) : 0.4775702E-05  (-0.2814641E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8098161 magnetization 

 Broyden mixing:
  rms(total) = 0.10824E-02    rms(broyden)= 0.10824E-02
  rms(prec ) = 0.21780E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7640
  1.7640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.83970630
  -Hartree energ DENC   =      -121.52205435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22677097
  PAW double counting   =      3649.20863108    -3654.93117560
  entropy T*S    EENTRO =        -0.01056325
  eigenvalues    EBANDS =        42.68557950
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64720412 eV

  energy without entropy =      -54.63664088  energy(sigma->0) =      -54.64192250


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0214: real time    0.0214
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4741: real time    0.4741
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5401: real time    0.5401

 eigenvalue-minimisations  :  1546
 total energy-change (2. order) : 0.1638932E-05  (-0.5899378E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8097713 magnetization 

 Broyden mixing:
  rms(total) = 0.21702E-03    rms(broyden)= 0.21701E-03
  rms(prec ) = 0.33474E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5576
  1.3508  1.7644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.83970630
  -Hartree energ DENC   =      -121.54182235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22821688
  PAW double counting   =      3650.30348353    -3656.02649444
  entropy T*S    EENTRO =        -0.01055251
  eigenvalues    EBANDS =        42.70435889
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64720248 eV

  energy without entropy =      -54.63664997  energy(sigma->0) =      -54.64192623


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




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0211: real time    0.0211
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3168: real time    0.3168
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3404: real time    0.3404

 eigenvalue-minimisations  :   818
 total energy-change (2. order) :-0.5682932E-07  (-0.5687717E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8097713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.83970630
  -Hartree energ DENC   =      -121.53855018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22798446
  PAW double counting   =      3650.48153218    -3656.20447363
  entropy T*S    EENTRO =        -0.01055390
  eigenvalues    EBANDS =        42.70125102
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64720254 eV

  energy without entropy =      -54.63664864  energy(sigma->0) =      -54.64192559


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8167       2 -44.8167       3 -44.8167       4 -44.8167       5 -44.8167
       6 -44.8167       7 -44.8167       8 -44.8167
 
 
 
 E-fermi :  11.1198     XC(G=0): -13.6279     alpha+bet :-18.8091

 Fermi energy:        11.1197557065

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7824      2.00000
      2      -6.1710      2.00000
      3      -3.8435      2.00000
      4      -3.7103      2.00000
      5      -2.7583      2.00000
      6      -1.8609      2.00000
      7      -1.5317      2.00000
      8       0.7827      2.00000
      9       3.2084      2.00000
     10       4.2027      2.00000
     11       4.7957      2.00000
     12       6.0621      2.00000
     13       7.2077      2.00000
     14       8.9085      2.00000
     15       9.7565      2.00000
     16       9.9589      2.00000
     17      10.9642      1.97221
     18      11.1729      0.45271
     19      11.6751      0.00000
     20      13.3357      0.00000
     21      16.8735      0.00000
     22      18.7668      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5768      2.00000
      2      -7.5099      2.00000
      3      -6.6141      2.00000
      4      -3.6328      2.00000
      5      -3.3341      2.00000
      6      -0.1402      2.00000
      7       0.5587      2.00000
      8       1.1631      2.00000
      9       4.0017      2.00000
     10       4.4053      2.00000
     11       4.9919      2.00000
     12       5.1472      2.00000
     13       6.4348      2.00000
     14       7.5128      2.00000
     15       9.2252      2.00000
     16       9.2354      2.00000
     17      11.9542      0.00000
     18      12.4132      0.00000
     19      13.3366      0.00000
     20      15.2415      0.00000
     21      16.0811      0.00000
     22      19.1264      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2284      2.00000
      2      -8.1927      2.00000
      3      -6.5088      2.00000
      4      -4.4049      2.00000
      5      -2.6743      2.00000
      6      -0.7663      2.00000
      7       3.0348      2.00000
      8       3.5191      2.00000
      9       3.7750      2.00000
     10       4.0095      2.00000
     11       4.0143      2.00000
     12       4.7529      2.00000
     13       4.7657      2.00000
     14       5.3268      2.00000
     15       8.6444      2.00000
     16      10.2504      2.00000
     17      10.4255      2.00000
     18      15.1945      0.00000
     19      16.1044      0.00000
     20      16.1956      0.00000
     21      17.7803      0.00000
     22      18.4085      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6732      2.00000
      2      -5.6000      2.00000
      3      -5.2990      2.00000
      4      -5.0409      2.00000
      5      -1.8113      2.00000
      6      -0.9127      2.00000
      7       0.6189      2.00000
      8       0.7911      2.00000
      9       2.8109      2.00000
     10       3.3589      2.00000
     11       4.1395      2.00000
     12       5.0345      2.00000
     13       7.6785      2.00000
     14       8.2618      2.00000
     15       8.4996      2.00000
     16       9.5624      2.00000
     17      11.8171      0.00000
     18      12.4599      0.00000
     19      13.0717      0.00000
     20      14.1625      0.00000
     21      16.7393      0.00000
     22      19.0830      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5864      2.00000
      2      -8.6676      2.00000
      3      -3.7840      2.00000
      4      -2.9453      2.00000
      5      -2.7392      2.00000
      6      -1.9801      2.00000
      7      -1.2902      2.00000
      8       0.9146      2.00000
      9       3.4230      2.00000
     10       3.4248      2.00000
     11       4.1666      2.00000
     12       6.3970      2.00000
     13       7.1116      2.00000
     14       7.4650      2.00000
     15       9.9082      2.00000
     16      10.8033      1.99999
     17      11.8816      0.00000
     18      11.9111      0.00000
     19      14.7859      0.00000
     20      15.2031      0.00000
     21      16.8418      0.00000
     22      18.3566      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2031      2.00000
      2      -8.4593      2.00000
      3      -7.2402      2.00000
      4      -3.9620      2.00000
      5      -3.2130      2.00000
      6      -0.1917      2.00000
      7       1.2804      2.00000
      8       1.3462      2.00000
      9       2.2904      2.00000
     10       2.4807      2.00000
     11       3.7687      2.00000
     12       4.7577      2.00000
     13       7.2409      2.00000
     14       9.5774      2.00000
     15       9.6149      2.00000
     16      11.9996      0.00000
     17      12.3652      0.00000
     18      14.5996      0.00000
     19      15.2637      0.00000
     20      15.6786      0.00000
     21      16.0328      0.00000
     22      17.7827      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6375      2.00000
      2      -7.1820      2.00000
      3      -6.9988      2.00000
      4      -5.9391      2.00000
      5      -3.2403      2.00000
      6       0.5503      2.00000
      7       1.4407      2.00000
      8       1.9211      2.00000
      9       2.8873      2.00000
     10       3.4089      2.00000
     11       3.6676      2.00000
     12       4.7042      2.00000
     13       5.4758      2.00000
     14       6.2274      2.00000
     15      11.2969      0.01224
     16      12.1160      0.00000
     17      12.9025      0.00000
     18      15.9038      0.00000
     19      16.1503      0.00000
     20      16.9134      0.00000
     21      17.5976      0.00000
     22      18.0574      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7628      2.00000
      2      -7.7467      2.00000
      3      -5.1244      2.00000
      4      -4.8472      2.00000
      5      -1.8396      2.00000
      6      -0.1298      2.00000
      7       0.6475      2.00000
      8       0.6858      2.00000
      9       2.4472      2.00000
     10       2.4865      2.00000
     11       3.9855      2.00000
     12       5.0811      2.00000
     13       7.5272      2.00000
     14       7.6738      2.00000
     15       9.0324      2.00000
     16      10.7871      2.00000
     17      12.4857      0.00000
     18      14.0474      0.00000
     19      14.9239      0.00000
     20      16.4615      0.00000
     21      16.5566      0.00000
     22      18.0146      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7715      2.00000
      2      -8.4525      2.00000
      3      -4.0205      2.00000
      4      -2.7453      2.00000
      5      -2.4557      2.00000
      6      -1.5082      2.00000
      7      -0.1442      2.00000
      8       1.2358      2.00000
      9       1.6257      2.00000
     10       1.9527      2.00000
     11       2.3237      2.00000
     12       5.7619      2.00000
     13       8.8662      2.00000
     14       9.8400      2.00000
     15      10.2282      2.00000
     16      10.4047      2.00000
     17      12.3923      0.00000
     18      12.4366      0.00000
     19      14.0714      0.00000
     20      16.6247      0.00000
     21      17.2498      0.00000
     22      17.8627      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1853      2.00000
      2      -7.3213      2.00000
      3      -6.0180      2.00000
      4      -5.3058      2.00000
      5      -1.2881      2.00000
      6      -1.1871      2.00000
      7      -0.2450      2.00000
      8       0.4268      2.00000
      9       2.0993      2.00000
     10       2.5646      2.00000
     11       3.8215      2.00000
     12       4.4743      2.00000
     13       7.6953      2.00000
     14       9.2009      2.00000
     15      11.0999      1.22142
     16      13.9139      0.00000
     17      13.9802      0.00000
     18      13.9831      0.00000
     19      14.7685      0.00000
     20      15.3751      0.00000
     21      18.0074      0.00000
     22      18.0242      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3468      2.00000
      2      -8.1420      2.00000
      3      -7.9949      2.00000
      4      -6.3125      2.00000
      5      -1.3303      2.00000
      6      -0.1184      2.00000
      7       0.7300      2.00000
      8       2.7876      2.00000
      9       3.0760      2.00000
     10       3.3262      2.00000
     11       4.1773      2.00000
     12       4.4420      2.00000
     13       5.6044      2.00000
     14       6.7393      2.00000
     15       9.5430      2.00000
     16      11.3681      0.00044
     17      13.9652      0.00000
     18      14.6162      0.00000
     19      14.9072      0.00000
     20      16.2713      0.00000
     21      16.7104      0.00000
     22      17.8352      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0646      2.00000
      2      -8.7994      2.00000
      3      -5.4618      2.00000
      4      -5.4295      2.00000
      5      -0.4315      2.00000
      6       0.5247      2.00000
      7       0.7926      2.00000
      8       1.2961      2.00000
      9       1.7466      2.00000
     10       3.1728      2.00000
     11       4.7584      2.00000
     12       5.1135      2.00000
     13       6.2300      2.00000
     14       7.0689      2.00000
     15       9.4562      2.00000
     16       9.7729      2.00000
     17      12.3012      0.00000
     18      12.8021      0.00000
     19      12.9399      0.00000
     20      15.1076      0.00000
     21      18.8422      0.00000
     22      19.1274      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8500      2.00000
      2      -6.1613      2.00000
      3      -4.3053      2.00000
      4      -3.0165      2.00000
      5      -1.8587      2.00000
      6      -1.6446      2.00000
      7      -1.1526      2.00000
      8       0.6862      2.00000
      9       1.1604      2.00000
     10       2.3390      2.00000
     11       4.3304      2.00000
     12       6.0373      2.00000
     13       9.0942      2.00000
     14       9.5229      2.00000
     15       9.9432      2.00000
     16      10.3495      2.00000
     17      10.9041      1.99771
     18      10.9654      1.97095
     19      12.7771      0.00000
     20      14.9888      0.00000
     21      16.3582      0.00000
     22      19.4694      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9342      2.00000
      2      -6.7790      2.00000
      3      -6.2898      2.00000
      4      -4.3553      2.00000
      5      -1.3584      2.00000
      6      -0.7305      2.00000
      7      -0.2874      2.00000
      8       1.1922      2.00000
      9       1.5530      2.00000
     10       2.0882      2.00000
     11       5.1522      2.00000
     12       6.4533      2.00000
     13       8.2536      2.00000
     14       8.3385      2.00000
     15       8.7443      2.00000
     16      10.6304      2.00000
     17      12.1291      0.00000
     18      12.9293      0.00000
     19      13.5718      0.00000
     20      16.5395      0.00000
     21      17.2612      0.00000
     22      17.8291      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7017      2.00000
      2      -8.7511      2.00000
      3      -6.4604      2.00000
      4      -5.6572      2.00000
      5      -1.3083      2.00000
      6       0.1202      2.00000
      7       1.6566      2.00000
      8       2.9673      2.00000
      9       3.7485      2.00000
     10       4.4352      2.00000
     11       4.7679      2.00000
     12       4.9069      2.00000
     13       6.4080      2.00000
     14       6.5444      2.00000
     15       7.1323      2.00000
     16       7.3657      2.00000
     17      11.3843      0.00018
     18      13.6343      0.00000
     19      14.8664      0.00000
     20      15.8380      0.00000
     21      17.7547      0.00000
     22      18.2061      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4331      2.00000
      2      -6.1941      2.00000
      3      -5.8831      2.00000
      4      -5.5057      2.00000
      5      -1.2205      2.00000
      6       0.5621      2.00000
      7       0.9184      2.00000
      8       1.5027      2.00000
      9       2.9197      2.00000
     10       3.2793      2.00000
     11       3.6653      2.00000
     12       6.3006      2.00000
     13       7.1795      2.00000
     14       8.3699      2.00000
     15       8.7334      2.00000
     16       8.8438      2.00000
     17       9.5496      2.00000
     18      10.6335      2.00000
     19      11.5775      0.00000
     20      14.4820      0.00000
     21      18.9941      0.00000
     22      20.6192      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9205      2.00000
      2      -7.2000      2.00000
      3      -6.2179      2.00000
      4      -4.1101      2.00000
      5      -2.4809      2.00000
      6      -0.8021      2.00000
      7       0.8953      2.00000
      8       2.6817      2.00000
      9       3.2736      2.00000
     10       3.2767      2.00000
     11       3.5253      2.00000
     12       4.4229      2.00000
     13       6.4885      2.00000
     14       8.2773      2.00000
     15       8.9830      2.00000
     16      10.9927      1.92754
     17      11.5397      0.00000
     18      13.0106      0.00000
     19      13.5807      0.00000
     20      14.5662      0.00000
     21      16.1307      0.00000
     22      20.7164      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2659      2.00000
      2      -7.9247      2.00000
      3      -5.1202      2.00000
      4      -4.5669      2.00000
      5      -3.1087      2.00000
      6      -1.9350      2.00000
      7      -0.3591      2.00000
      8       2.1206      2.00000
      9       2.3877      2.00000
     10       3.2840      2.00000
     11       4.6001      2.00000
     12       4.6676      2.00000
     13       8.9291      2.00000
     14       9.7424      2.00000
     15      10.0863      2.00000
     16      11.0440      1.71609
     17      11.6360      0.00000
     18      13.5689      0.00000
     19      14.7816      0.00000
     20      14.8689      0.00000
     21      16.0721      0.00000
     22      19.7842      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8529      2.00000
      2      -8.4918      2.00000
      3      -8.3201      2.00000
      4      -2.6580      2.00000
      5      -2.4883      2.00000
      6      -0.5824      2.00000
      7       0.8286      2.00000
      8       1.0174      2.00000
      9       1.0738      2.00000
     10       2.4963      2.00000
     11       5.1108      2.00000
     12       6.5873      2.00000
     13       7.4261      2.00000
     14       8.4680      2.00000
     15       8.7306      2.00000
     16      10.3457      2.00000
     17      11.9540      0.00000
     18      14.7875      0.00000
     19      17.0856      0.00000
     20      17.3550      0.00000
     21      17.3936      0.00000
     22      17.6681      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2803      2.00000
      2      -8.6504      2.00000
      3      -6.1590      2.00000
      4      -4.2989      2.00000
      5      -1.0218      2.00000
      6      -0.8005      2.00000
      7       1.0380      2.00000
      8       2.9682      2.00000
      9       3.5762      2.00000
     10       3.7617      2.00000
     11       4.2743      2.00000
     12       4.4452      2.00000
     13       5.2463      2.00000
     14       5.7569      2.00000
     15       9.6586      2.00000
     16      10.1356      2.00000
     17      10.9497      1.98380
     18      13.8690      0.00000
     19      14.0744      0.00000
     20      14.9074      0.00000
     21      18.9501      0.00000
     22      19.5714      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9366      2.00000
      2      -7.6111      2.00000
      3      -5.8080      2.00000
      4      -5.7231      2.00000
      5      -3.4674      2.00000
      6      -0.8831      2.00000
      7      -0.1865      2.00000
      8       2.3692      2.00000
      9       2.7349      2.00000
     10       4.5975      2.00000
     11       5.0024      2.00000
     12       5.6580      2.00000
     13       7.6718      2.00000
     14       8.1668      2.00000
     15       8.7791      2.00000
     16      11.0099      1.87980
     17      11.7618      0.00000
     18      12.8424      0.00000
     19      14.9628      0.00000
     20      15.5493      0.00000
     21      16.6908      0.00000
     22      19.2539      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1649      2.00000
      2      -8.2643      2.00000
      3      -5.0408      2.00000
      4      -4.9609      2.00000
      5      -3.7085      2.00000
      6      -3.1320      2.00000
      7      -0.3804      2.00000
      8      -0.3089      2.00000
      9       2.0322      2.00000
     10       4.6666      2.00000
     11       5.0542      2.00000
     12       7.8781      2.00000
     13       9.5437      2.00000
     14       9.9803      2.00000
     15      10.7724      2.00000
     16      11.1238      0.95446
     17      11.4047      0.00006
     18      14.0309      0.00000
     19      15.0384      0.00000
     20      15.7194      0.00000
     21      16.1927      0.00000
     22      18.6081      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2607      2.00000
      2      -7.9038      2.00000
      3      -7.8183      2.00000
      4      -4.7419      2.00000
      5      -3.7911      2.00000
      6      -1.4519      2.00000
      7      -0.6642      2.00000
      8       0.9370      2.00000
      9       1.7747      2.00000
     10       4.5691      2.00000
     11       5.1800      2.00000
     12       6.7482      2.00000
     13       8.1092      2.00000
     14       8.7682      2.00000
     15      10.7901      2.00000
     16      11.8099      0.00000
     17      11.8693      0.00000
     18      15.5757      0.00000
     19      16.6119      0.00000
     20      16.9297      0.00000
     21      17.2748      0.00000
     22      18.2551      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5613      2.00000
      2      -7.5024      2.00000
      3      -6.8625      2.00000
      4      -6.0795      2.00000
      5      -2.8821      2.00000
      6      -1.0008      2.00000
      7       0.5513      2.00000
      8       3.3357      2.00000
      9       3.9249      2.00000
     10       4.8502      2.00000
     11       5.1510      2.00000
     12       5.3574      2.00000
     13       5.4187      2.00000
     14       6.8362      2.00000
     15       7.3370      2.00000
     16      10.7018      2.00000
     17      12.6197      0.00000
     18      14.8623      0.00000
     19      16.1248      0.00000
     20      16.8967      0.00000
     21      17.8435      0.00000
     22      18.6549      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6218      2.00000
      2      -8.1258      2.00000
      3      -7.2137      2.00000
      4      -3.8951      2.00000
      5      -2.1047      2.00000
      6      -0.6426      2.00000
      7      -0.2261      2.00000
      8       0.3198      2.00000
      9       1.7537      2.00000
     10       3.6916      2.00000
     11       4.6648      2.00000
     12       7.6955      2.00000
     13       8.0838      2.00000
     14       8.5223      2.00000
     15       9.1050      2.00000
     16      10.6053      2.00000
     17      10.7096      2.00000
     18      14.8454      0.00000
     19      15.2513      0.00000
     20      16.0285      0.00000
     21      17.9506      0.00000
     22      18.7375      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6062      2.00000
      2      -7.9104      2.00000
      3      -5.1013      2.00000
      4      -3.7591      2.00000
      5      -3.7415      2.00000
      6      -2.9098      2.00000
      7      -1.7269      2.00000
      8      -0.3443      2.00000
      9       2.2530      2.00000
     10       3.8073      2.00000
     11       3.9143      2.00000
     12       7.9765      2.00000
     13      10.1026      2.00000
     14      10.6599      2.00000
     15      10.8535      1.99983
     16      11.2151      0.17736
     17      12.8643      0.00000
     18      14.9408      0.00000
     19      15.9391      0.00000
     20      16.4566      0.00000
     21      17.5109      0.00000
     22      18.1214      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4387      2.00000
      2      -8.1304      2.00000
      3      -6.4624      2.00000
      4      -5.9977      2.00000
      5      -4.1042      2.00000
      6      -1.5569      2.00000
      7      -0.6513      2.00000
      8       1.9987      2.00000
      9       3.3216      2.00000
     10       3.3904      2.00000
     11       4.2954      2.00000
     12       8.1782      2.00000
     13       8.2574      2.00000
     14       9.0283      2.00000
     15       9.7940      2.00000
     16      10.1792      2.00000
     17      11.8118      0.00000
     18      14.9675      0.00000
     19      15.7111      0.00000
     20      16.0628      0.00000
     21      16.8893      0.00000
     22      19.6901      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3942      2.00000
      2      -8.1725      2.00000
      3      -7.8348      2.00000
      4      -6.4101      2.00000
      5      -2.9660      2.00000
      6       0.3250      2.00000
      7       2.7993      2.00000
      8       2.8408      2.00000
      9       3.2817      2.00000
     10       3.7564      2.00000
     11       4.6630      2.00000
     12       5.0979      2.00000
     13       5.7784      2.00000
     14       6.3258      2.00000
     15       8.9942      2.00000
     16       9.2489      2.00000
     17      13.6184      0.00000
     18      13.6875      0.00000
     19      14.2526      0.00000
     20      15.3710      0.00000
     21      17.4943      0.00000
     22      20.0256      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8175      2.00000
      2      -7.7271      2.00000
      3      -6.4861      2.00000
      4      -3.2832      2.00000
      5      -0.2145      2.00000
      6       0.0845      2.00000
      7       0.4008      2.00000
      8       0.7723      2.00000
      9       0.8527      2.00000
     10       1.8722      2.00000
     11       3.5991      2.00000
     12       5.4477      2.00000
     13       7.8127      2.00000
     14       9.2564      2.00000
     15       9.9864      2.00000
     16      11.0836      1.39112
     17      11.1869      0.34206
     18      11.9871      0.00000
     19      12.2945      0.00000
     20      16.2224      0.00000
     21      18.5660      0.00000
     22      20.8794      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4437      2.00000
      2      -7.7780      2.00000
      3      -5.3064      2.00000
      4      -4.2870      2.00000
      5      -2.0138      2.00000
      6      -0.9231      2.00000
      7      -0.3828      2.00000
      8       0.3327      2.00000
      9       0.4555      2.00000
     10       2.7824      2.00000
     11       3.4382      2.00000
     12       7.5214      2.00000
     13       8.4736      2.00000
     14      10.4565      2.00000
     15      10.5916      2.00000
     16      10.7328      2.00000
     17      12.3388      0.00000
     18      13.6568      0.00000
     19      14.9121      0.00000
     20      15.8784      0.00000
     21      17.1323      0.00000
     22      18.8630      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8382      2.00000
      2      -8.8335      2.00000
      3      -7.6514      2.00000
      4      -4.3056      2.00000
      5      -1.5528      2.00000
      6      -1.1923      2.00000
      7       0.9250      2.00000
      8       2.0176      2.00000
      9       2.0698      2.00000
     10       2.8520      2.00000
     11       4.6219      2.00000
     12       5.3352      2.00000
     13       7.7391      2.00000
     14       8.5856      2.00000
     15       8.8446      2.00000
     16      10.1963      2.00000
     17      12.6306      0.00000
     18      12.6843      0.00000
     19      15.7744      0.00000
     20      16.0904      0.00000
     21      17.0148      0.00000
     22      19.8450      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8797      2.00000
      2      -8.8995      2.00000
      3      -6.2555      2.00000
      4      -5.5583      2.00000
      5      -0.3657      2.00000
      6       1.0840      2.00000
      7       1.8976      2.00000
      8       2.2029      2.00000
      9       2.8897      2.00000
     10       3.5333      2.00000
     11       4.3762      2.00000
     12       4.7900      2.00000
     13       5.3033      2.00000
     14       6.4185      2.00000
     15       6.9507      2.00000
     16      10.7758      2.00000
     17      11.4256      0.00002
     18      12.9459      0.00000
     19      13.5678      0.00000
     20      13.8964      0.00000
     21      18.9253      0.00000
     22      21.9576      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
  9.413  12.499  -0.000   0.000   0.000   0.001  -0.004  -0.000
 12.499  16.596  -0.000   0.000   0.000   0.001  -0.005  -0.000
 -0.000  -0.000  -3.626   0.002  -0.003   7.092  -0.005   0.004
  0.000   0.000   0.002  -3.630   0.002  -0.005   7.098  -0.005
  0.000   0.000  -0.003   0.002  -3.622   0.004  -0.005   7.087
  0.001   0.001   7.092  -0.005   0.004 -15.963   0.013  -0.004
 -0.004  -0.005  -0.005   7.098  -0.005   0.013 -15.971   0.010
 -0.000  -0.000   0.004  -0.005   7.087  -0.004   0.010 -15.958
 total augmentation occupancy for first ion, spin component:           1
  8.633  -4.002  -0.069   0.671  -0.120  -0.015   0.110  -0.021
 -4.002   1.985   0.039  -0.389   0.065   0.009  -0.060   0.011
 -0.069   0.039   1.680   0.138   0.226   0.142  -0.005   0.036
  0.671  -0.389   0.138   1.917   0.024  -0.005   0.174  -0.012
 -0.120   0.065   0.226   0.024   1.379   0.036  -0.012   0.097
 -0.015   0.009   0.142  -0.005   0.036   0.015  -0.001   0.005
  0.110  -0.060  -0.005   0.174  -0.012  -0.001   0.019  -0.002
 -0.021   0.011   0.036  -0.012   0.097   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0414: real time    0.0414
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.1005: real time    0.1005
    STRESS:  cpu time    0.2737: real time    0.2737
    FORCOR:  cpu time    0.0246: real time    0.0246
    FORHAR:  cpu time    0.0060: real time    0.0060
    MIXING:  cpu time    0.0007: real time    0.0007
    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   123.33301   123.33301   123.33301
  Ewald    -712.32178  -404.12587  -269.39421   235.86924    33.62562   -43.16273
  Hartree    -9.87579    57.55935    73.85475    51.26132    15.78133    -5.50487
  E(xc)    -124.79829  -123.77301  -123.58563     0.73901    -0.20341    -0.33655
  Local     220.01197  -124.98026  -253.25571  -263.83189   -46.81565    42.82961
  n-local   -28.88679   -30.23394   -31.65087     0.04386    -8.72356    -4.71478
  augment    -3.15973    -3.29315    -3.49095    -0.10032     0.01453     0.04695
  Kinetic   563.31666   535.09810   515.08347   -27.00745    60.57044    38.90081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.61926    29.58422    30.89385    -3.02622    54.24930    28.05844
  in kB    1038.08222  1111.93614  1161.15936  -113.74202  2038.98415  1054.58920
  external pressure =     1103.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.951E+01 -.110E+02 0.534E+02   0.946E+01 0.112E+02 -.549E+02   0.539E-01 -.180E+00 0.152E+01   0.260E-05 -.386E-06 -.117E-03
   0.951E+01 0.110E+02 -.534E+02   -.946E+01 -.112E+02 0.549E+02   -.539E-01 0.180E+00 -.152E+01   -.260E-05 0.386E-06 0.117E-03
   -.951E+01 -.110E+02 0.534E+02   0.946E+01 0.112E+02 -.549E+02   0.539E-01 -.180E+00 0.152E+01   0.260E-05 -.386E-06 -.117E-03
   0.951E+01 0.110E+02 -.534E+02   -.946E+01 -.112E+02 0.549E+02   -.539E-01 0.180E+00 -.152E+01   -.260E-05 0.386E-06 0.117E-03
   -.951E+01 -.110E+02 0.534E+02   0.946E+01 0.112E+02 -.549E+02   0.539E-01 -.180E+00 0.152E+01   0.260E-05 -.386E-06 -.117E-03
   0.951E+01 0.110E+02 -.534E+02   -.946E+01 -.112E+02 0.549E+02   -.539E-01 0.180E+00 -.152E+01   -.260E-05 0.386E-06 0.117E-03
   -.951E+01 -.110E+02 0.534E+02   0.946E+01 0.112E+02 -.549E+02   0.539E-01 -.180E+00 0.152E+01   0.260E-05 -.386E-06 -.117E-03
   0.951E+01 0.110E+02 -.534E+02   -.946E+01 -.112E+02 0.549E+02   -.539E-01 0.180E+00 -.152E+01   -.260E-05 0.386E-06 0.117E-03
 -----------------------------------------------------------------------------------------------
   0.265E-11 -.651E-12 0.327E-12   -.355E-14 -.711E-14 0.711E-14   0.139E-16 -.833E-16 0.666E-15   -.142E-12 0.570E-13 -.964E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38544     -1.09546      1.47316        -0.000968     -0.002685     -0.011750
      2.45026     -0.75800      2.73682         0.000968      0.002685      0.011750
      2.89105     -0.52422     -0.89442        -0.000968     -0.002685     -0.011750
      2.95587     -0.18676      0.36923         0.000968      0.002685      0.011750
      1.62863     -2.64780      0.37453        -0.000968     -0.002685     -0.011750
      1.69345     -2.31033      1.63818         0.000968      0.002685      0.011750
      4.16900     -2.42550      1.07743        -0.000968     -0.002685     -0.011750
      4.23382     -2.08804      2.34108         0.000968      0.002685      0.011750
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.64720254 eV

  energy  without entropy=      -54.63664864  energy(sigma->0) =      -54.64192559
 
 d Force = 0.2195691E-05[-0.226E-04, 0.270E-04]  d Energy = 0.1561608E-05 0.634E-06
 d Force =-0.1197008E+00[-0.120E+00,-0.120E+00]  d Ewald  =-0.1197008E+00 0.672E-08


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


    POTLOK:  cpu time    0.0260: real time    0.0260


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000002  1 .order   -0.000002   -0.000027    0.000023
  (g-gl).g = 0.547E-04      g.g   = 0.740E-04  gl.gl    = 0.157E-03
 g(Force)  = 0.740E-04   g(Stress)= 0.000E+00 ortho     = 0.672E-05
 gamma     =   0.34953
 trial     =   0.35328
 opt step  =   0.19229  (harmonic =   0.19229) maximal distance =0.00014076
 next E    =   -54.647208   (d E  =  -0.00001)


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


    WAVPRE:  cpu time    0.0055: real time    0.0055
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0248: real time    0.0248
     LOOP+:  cpu time    2.6887: real time    2.6896


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6465: real time    0.6465
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0574: real time    0.0574
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7324: real time    0.7324

 eigenvalue-minimisations  :  1618
 total energy-change (2. order) :-0.7094152E-05  (-0.3605725E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8096143 magnetization 

 Broyden mixing:
  rms(total) = 0.89752E-03    rms(broyden)= 0.89736E-03
  rms(prec ) = 0.19866E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.89428691
  -Hartree energ DENC   =      -121.51386221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22662047
  PAW double counting   =      3650.76098103    -3656.48391320
  entropy T*S    EENTRO =        -0.01051987
  eigenvalues    EBANDS =        42.73245729
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64720958 eV

  energy without entropy =      -54.63668971  energy(sigma->0) =      -54.64194964


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7072: real time    0.7072
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7983: real time    0.7983

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1284315E-05  (-0.6250755E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8096243 magnetization 

 Broyden mixing:
  rms(total) = 0.49166E-03    rms(broyden)= 0.49165E-03
  rms(prec ) = 0.10059E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7411
  1.7411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.89428691
  -Hartree energ DENC   =      -121.50262074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22580053
  PAW double counting   =      3650.51660853    -3656.23928936
  entropy T*S    EENTRO =        -0.01052548
  eigenvalues    EBANDS =        42.72179133
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64720829 eV

  energy without entropy =      -54.63668281  energy(sigma->0) =      -54.64194555


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




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.4423: real time    0.4424
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4746: real time    0.4746

 eigenvalue-minimisations  :   866
 total energy-change (2. order) : 0.6241198E-06  (-0.1205433E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.8096243 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33301175
  Ewald energy   TEWEN  =     -1385.89428691
  -Hartree energ DENC   =      -121.49330508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.22512116
  PAW double counting   =      3650.02915560    -3655.75161870
  entropy T*S    EENTRO =        -0.01053052
  eigenvalues    EBANDS =        42.71294296
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.64720767 eV

  energy without entropy =      -54.63667715  energy(sigma->0) =      -54.64194241


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.8172       2 -44.8172       3 -44.8172       4 -44.8172       5 -44.8172
       6 -44.8172       7 -44.8172       8 -44.8172
 
 
 
 E-fermi :  11.1210     XC(G=0): -13.6281     alpha+bet :-18.8091

 Fermi energy:        11.1210209623

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.7823      2.00000
      2      -6.1701      2.00000
      3      -3.8422      2.00000
      4      -3.7096      2.00000
      5      -2.7599      2.00000
      6      -1.8602      2.00000
      7      -1.5306      2.00000
      8       0.7809      2.00000
      9       3.2101      2.00000
     10       4.2003      2.00000
     11       4.7956      2.00000
     12       6.0624      2.00000
     13       7.2082      2.00000
     14       8.9064      2.00000
     15       9.7586      2.00000
     16       9.9579      2.00000
     17      10.9640      1.97362
     18      11.1757      0.43901
     19      11.6749      0.00000
     20      13.3387      0.00000
     21      16.8746      0.00000
     22      18.7646      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.5766      2.00000
      2      -7.5095      2.00000
      3      -6.6130      2.00000
      4      -3.6314      2.00000
      5      -3.3358      2.00000
      6      -0.1390      2.00000
      7       0.5569      2.00000
      8       1.1641      2.00000
      9       4.0009      2.00000
     10       4.4049      2.00000
     11       4.9911      2.00000
     12       5.1486      2.00000
     13       6.4356      2.00000
     14       7.5146      2.00000
     15       9.2255      2.00000
     16       9.2379      2.00000
     17      11.9528      0.00000
     18      12.4112      0.00000
     19      13.3367      0.00000
     20      15.2439      0.00000
     21      16.0805      0.00000
     22      19.1275      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2281      2.00000
      2      -8.1924      2.00000
      3      -6.5077      2.00000
      4      -4.4038      2.00000
      5      -2.6759      2.00000
      6      -0.7679      2.00000
      7       3.0354      2.00000
      8       3.5203      2.00000
      9       3.7765      2.00000
     10       4.0075      2.00000
     11       4.0157      2.00000
     12       4.7510      2.00000
     13       4.7681      2.00000
     14       5.3289      2.00000
     15       8.6454      2.00000
     16      10.2507      2.00000
     17      10.4237      2.00000
     18      15.1930      0.00000
     19      16.1062      0.00000
     20      16.1951      0.00000
     21      17.7796      0.00000
     22      18.4112      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6730      2.00000
      2      -5.5988      2.00000
      3      -5.2980      2.00000
      4      -5.0404      2.00000
      5      -1.8129      2.00000
      6      -0.9138      2.00000
      7       0.6198      2.00000
      8       0.7922      2.00000
      9       2.8127      2.00000
     10       3.3595      2.00000
     11       4.1373      2.00000
     12       5.0337      2.00000
     13       7.6778      2.00000
     14       8.2621      2.00000
     15       8.5021      2.00000
     16       9.5630      2.00000
     17      11.8158      0.00000
     18      12.4601      0.00000
     19      13.0714      0.00000
     20      14.1649      0.00000
     21      16.7404      0.00000
     22      19.0816      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5862      2.00000
      2      -8.6671      2.00000
      3      -3.7832      2.00000
      4      -2.9436      2.00000
      5      -2.7385      2.00000
      6      -1.9813      2.00000
      7      -1.2891      2.00000
      8       0.9126      2.00000
      9       3.4226      2.00000
     10       3.4236      2.00000
     11       4.1664      2.00000
     12       6.3989      2.00000
     13       7.1118      2.00000
     14       7.4652      2.00000
     15       9.9104      2.00000
     16      10.8061      1.99999
     17      11.8791      0.00000
     18      11.9100      0.00000
     19      14.7859      0.00000
     20      15.2047      0.00000
     21      16.8424      0.00000
     22      18.3566      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2029      2.00000
      2      -8.4587      2.00000
      3      -7.2397      2.00000
      4      -3.9611      2.00000
      5      -3.2141      2.00000
      6      -0.1907      2.00000
      7       1.2820      2.00000
      8       1.3468      2.00000
      9       2.2897      2.00000
     10       2.4790      2.00000
     11       3.7692      2.00000
     12       4.7552      2.00000
     13       7.2426      2.00000
     14       9.5793      2.00000
     15       9.6182      2.00000
     16      11.9998      0.00000
     17      12.3640      0.00000
     18      14.5970      0.00000
     19      15.2642      0.00000
     20      15.6782      0.00000
     21      16.0344      0.00000
     22      17.7825      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6372      2.00000
      2      -7.1810      2.00000
      3      -6.9985      2.00000
      4      -5.9385      2.00000
      5      -3.2416      2.00000
      6       0.5508      2.00000
      7       1.4395      2.00000
      8       1.9205      2.00000
      9       2.8879      2.00000
     10       3.4098      2.00000
     11       3.6687      2.00000
     12       4.7030      2.00000
     13       5.4776      2.00000
     14       6.2290      2.00000
     15      11.2977      0.01247
     16      12.1149      0.00000
     17      12.9042      0.00000
     18      15.9025      0.00000
     19      16.1501      0.00000
     20      16.9120      0.00000
     21      17.5974      0.00000
     22      18.0577      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7626      2.00000
      2      -7.7462      2.00000
      3      -5.1229      2.00000
      4      -4.8467      2.00000
      5      -1.8408      2.00000
      6      -0.1311      2.00000
      7       0.6485      2.00000
      8       0.6863      2.00000
      9       2.4478      2.00000
     10       2.4852      2.00000
     11       3.9868      2.00000
     12       5.0803      2.00000
     13       7.5288      2.00000
     14       7.6748      2.00000
     15       9.0348      2.00000
     16      10.7854      2.00000
     17      12.4855      0.00000
     18      14.0472      0.00000
     19      14.9233      0.00000
     20      16.4621      0.00000
     21      16.5578      0.00000
     22      18.0124      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7712      2.00000
      2      -8.4522      2.00000
      3      -4.0196      2.00000
      4      -2.7444      2.00000
      5      -2.4544      2.00000
      6      -1.5073      2.00000
      7      -0.1454      2.00000
      8       1.2356      2.00000
      9       1.6247      2.00000
     10       1.9523      2.00000
     11       2.3222      2.00000
     12       5.7622      2.00000
     13       8.8674      2.00000
     14       9.8402      2.00000
     15      10.2306      2.00000
     16      10.4071      2.00000
     17      12.3910      0.00000
     18      12.4368      0.00000
     19      14.0703      0.00000
     20      16.6235      0.00000
     21      17.2482      0.00000
     22      17.8636      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.1850      2.00000
      2      -7.3210      2.00000
      3      -6.0174      2.00000
      4      -5.3052      2.00000
      5      -1.2890      2.00000
      6      -1.1860      2.00000
      7      -0.2443      2.00000
      8       0.4256      2.00000
      9       2.1006      2.00000
     10       2.5629      2.00000
     11       3.8219      2.00000
     12       4.4733      2.00000
     13       7.6969      2.00000
     14       9.2038      2.00000
     15      11.1010      1.22302
     16      13.9139      0.00000
     17      13.9791      0.00000
     18      13.9840      0.00000
     19      14.7685      0.00000
     20      15.3737      0.00000
     21      18.0072      0.00000
     22      18.0238      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.3463      2.00000
      2      -8.1416      2.00000
      3      -7.9945      2.00000
      4      -6.3121      2.00000
      5      -1.3311      2.00000
      6      -0.1189      2.00000
      7       0.7305      2.00000
      8       2.7884      2.00000
      9       3.0744      2.00000
     10       3.3249      2.00000
     11       4.1784      2.00000
     12       4.4424      2.00000
     13       5.6067      2.00000
     14       6.7417      2.00000
     15       9.5446      2.00000
     16      11.3689      0.00045
     17      13.9639      0.00000
     18      14.6157      0.00000
     19      14.9051      0.00000
     20      16.2707      0.00000
     21      16.7096      0.00000
     22      17.8341      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.0643      2.00000
      2      -8.7991      2.00000
      3      -5.4612      2.00000
      4      -5.4286      2.00000
      5      -0.4314      2.00000
      6       0.5237      2.00000
      7       0.7938      2.00000
      8       1.2959      2.00000
      9       1.7450      2.00000
     10       3.1724      2.00000
     11       4.7583      2.00000
     12       5.1148      2.00000
     13       6.2309      2.00000
     14       7.0704      2.00000
     15       9.4566      2.00000
     16       9.7759      2.00000
     17      12.2999      0.00000
     18      12.8021      0.00000
     19      12.9380      0.00000
     20      15.1065      0.00000
     21      18.8427      0.00000
     22      19.1270      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8498      2.00000
      2      -6.1608      2.00000
      3      -4.3042      2.00000
      4      -3.0157      2.00000
      5      -1.8572      2.00000
      6      -1.6438      2.00000
      7      -1.1537      2.00000
      8       0.6845      2.00000
      9       1.1614      2.00000
     10       2.3373      2.00000
     11       4.3296      2.00000
     12       6.0380      2.00000
     13       9.0929      2.00000
     14       9.5236      2.00000
     15       9.9452      2.00000
     16      10.3494      2.00000
     17      10.9028      1.99797
     18      10.9681      1.96939
     19      12.7768      0.00000
     20      14.9911      0.00000
     21      16.3600      0.00000
     22      19.4657      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.9339      2.00000
      2      -6.7785      2.00000
      3      -6.2892      2.00000
      4      -4.3540      2.00000
      5      -1.3578      2.00000
      6      -0.7319      2.00000
      7      -0.2886      2.00000
      8       1.1931      2.00000
      9       1.5518      2.00000
     10       2.0892      2.00000
     11       5.1522      2.00000
     12       6.4531      2.00000
     13       8.2558      2.00000
     14       8.3399      2.00000
     15       8.7453      2.00000
     16      10.6318      2.00000
     17      12.1276      0.00000
     18      12.9295      0.00000
     19      13.5702      0.00000
     20      16.5389      0.00000
     21      17.2633      0.00000
     22      17.8279      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7014      2.00000
      2      -8.7508      2.00000
      3      -6.4597      2.00000
      4      -5.6563      2.00000
      5      -1.3094      2.00000
      6       0.1188      2.00000
      7       1.6560      2.00000
      8       2.9683      2.00000
      9       3.7496      2.00000
     10       4.4335      2.00000
     11       4.7694      2.00000
     12       4.9080      2.00000
     13       6.4105      2.00000
     14       6.5463      2.00000
     15       7.1328      2.00000
     16       7.3660      2.00000
     17      11.3818      0.00023
     18      13.6327      0.00000
     19      14.8671      0.00000
     20      15.8374      0.00000
     21      17.7537      0.00000
     22      18.2070      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4329      2.00000
      2      -6.1935      2.00000
      3      -5.8823      2.00000
      4      -5.5051      2.00000
      5      -1.2217      2.00000
      6       0.5629      2.00000
      7       0.9199      2.00000
      8       1.5021      2.00000
      9       2.9184      2.00000
     10       3.2811      2.00000
     11       3.6632      2.00000
     12       6.3013      2.00000
     13       7.1809      2.00000
     14       8.3703      2.00000
     15       8.7341      2.00000
     16       8.8416      2.00000
     17       9.5528      2.00000
     18      10.6321      2.00000
     19      11.5772      0.00000
     20      14.4836      0.00000
     21      18.9945      0.00000
     22      20.6192      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.9203      2.00000
      2      -7.1993      2.00000
      3      -6.2170      2.00000
      4      -4.1095      2.00000
      5      -2.4824      2.00000
      6      -0.8011      2.00000
      7       0.8949      2.00000
      8       2.6825      2.00000
      9       3.2717      2.00000
     10       3.2779      2.00000
     11       3.5257      2.00000
     12       4.4225      2.00000
     13       6.4889      2.00000
     14       8.2791      2.00000
     15       8.9860      2.00000
     16      10.9918      1.93239
     17      11.5379      0.00000
     18      13.0098      0.00000
     19      13.5797      0.00000
     20      14.5674      0.00000
     21      16.1325      0.00000
     22      20.7144      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2657      2.00000
      2      -7.9240      2.00000
      3      -5.1195      2.00000
      4      -4.5659      2.00000
      5      -3.1100      2.00000
      6      -1.9343      2.00000
      7      -0.3577      2.00000
      8       2.1190      2.00000
      9       2.3868      2.00000
     10       3.2838      2.00000
     11       4.5998      2.00000
     12       4.6685      2.00000
     13       8.9298      2.00000
     14       9.7434      2.00000
     15      10.0887      2.00000
     16      11.0468      1.70603
     17      11.6345      0.00000
     18      13.5682      0.00000
     19      14.7815      0.00000
     20      14.8672      0.00000
     21      16.0736      0.00000
     22      19.7829      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8524      2.00000
      2      -8.4915      2.00000
      3      -8.3197      2.00000
      4      -2.6565      2.00000
      5      -2.4896      2.00000
      6      -0.5816      2.00000
      7       0.8294      2.00000
      8       1.0180      2.00000
      9       1.0721      2.00000
     10       2.4950      2.00000
     11       5.1107      2.00000
     12       6.5891      2.00000
     13       7.4273      2.00000
     14       8.4700      2.00000
     15       8.7324      2.00000
     16      10.3436      2.00000
     17      11.9541      0.00000
     18      14.7879      0.00000
     19      17.0846      0.00000
     20      17.3541      0.00000
     21      17.3938      0.00000
     22      17.6663      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2800      2.00000
      2      -8.6498      2.00000
      3      -6.1587      2.00000
      4      -4.2977      2.00000
      5      -1.0233      2.00000
      6      -0.8017      2.00000
      7       1.0386      2.00000
      8       2.9682      2.00000
      9       3.5750      2.00000
     10       3.7631      2.00000
     11       4.2745      2.00000
     12       4.4464      2.00000
     13       5.2484      2.00000
     14       5.7587      2.00000
     15       9.6565      2.00000
     16      10.1360      2.00000
     17      10.9501      1.98433
     18      13.8698      0.00000
     19      14.0732      0.00000
     20      14.9062      0.00000
     21      18.9504      0.00000
     22      19.5697      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9364      2.00000
      2      -7.6102      2.00000
      3      -5.8076      2.00000
      4      -5.7221      2.00000
      5      -3.4688      2.00000
      6      -0.8823      2.00000
      7      -0.1876      2.00000
      8       2.3702      2.00000
      9       2.7355      2.00000
     10       4.5981      2.00000
     11       4.9998      2.00000
     12       5.6575      2.00000
     13       7.6736      2.00000
     14       8.1694      2.00000
     15       8.7812      2.00000
     16      11.0100      1.88350
     17      11.7616      0.00000
     18      12.8400      0.00000
     19      14.9651      0.00000
     20      15.5492      0.00000
     21      16.6903      0.00000
     22      19.2503      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1647      2.00000
      2      -8.2633      2.00000
      3      -5.0402      2.00000
      4      -4.9625      2.00000
      5      -3.7079      2.00000
      6      -3.1306      2.00000
      7      -0.3798      2.00000
      8      -0.3077      2.00000
      9       2.0304      2.00000
     10       4.6665      2.00000
     11       5.0515      2.00000
     12       7.8784      2.00000
     13       9.5456      2.00000
     14       9.9823      2.00000
     15      10.7727      2.00000
     16      11.1268      0.93540
     17      11.4048      0.00006
     18      14.0304      0.00000
     19      15.0416      0.00000
     20      15.7172      0.00000
     21      16.1927      0.00000
     22      18.6066      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2597      2.00000
      2      -7.9034      2.00000
      3      -7.8181      2.00000
      4      -4.7435      2.00000
      5      -3.7900      2.00000
      6      -1.4514      2.00000
      7      -0.6634      2.00000
      8       0.9375      2.00000
      9       1.7738      2.00000
     10       4.5688      2.00000
     11       5.1776      2.00000
     12       6.7491      2.00000
     13       8.1112      2.00000
     14       8.7708      2.00000
     15      10.7894      2.00000
     16      11.8114      0.00000
     17      11.8697      0.00000
     18      15.5744      0.00000
     19      16.6150      0.00000
     20      16.9284      0.00000
     21      17.2752      0.00000
     22      18.2571      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5610      2.00000
      2      -7.5014      2.00000
      3      -6.8621      2.00000
      4      -6.0786      2.00000
      5      -2.8835      2.00000
      6      -1.0022      2.00000
      7       0.5519      2.00000
      8       3.3360      2.00000
      9       3.9258      2.00000
     10       4.8503      2.00000
     11       5.1526      2.00000
     12       5.3590      2.00000
     13       5.4180      2.00000
     14       6.8381      2.00000
     15       7.3375      2.00000
     16      10.6996      2.00000
     17      12.6210      0.00000
     18      14.8613      0.00000
     19      16.1266      0.00000
     20      16.8966      0.00000
     21      17.8428      0.00000
     22      18.6560      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6213      2.00000
      2      -8.1256      2.00000
      3      -7.2132      2.00000
      4      -3.8936      2.00000
      5      -2.1059      2.00000
      6      -0.6436      2.00000
      7      -0.2253      2.00000
      8       0.3205      2.00000
      9       1.7539      2.00000
     10       3.6901      2.00000
     11       4.6647      2.00000
     12       7.6972      2.00000
     13       8.0839      2.00000
     14       8.5236      2.00000
     15       9.1075      2.00000
     16      10.6047      2.00000
     17      10.7111      2.00000
     18      14.8445      0.00000
     19      15.2501      0.00000
     20      16.0270      0.00000
     21      17.9494      0.00000
     22      18.7403      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.6057      2.00000
      2      -7.9103      2.00000
      3      -5.1007      2.00000
      4      -3.7585      2.00000
      5      -3.7426      2.00000
      6      -2.9086      2.00000
      7      -1.7263      2.00000
      8      -0.3429      2.00000
      9       2.2510      2.00000
     10       3.8070      2.00000
     11       3.9123      2.00000
     12       7.9765      2.00000
     13      10.1050      2.00000
     14      10.6611      2.00000
     15      10.8563      1.99982
     16      11.2165      0.17682
     17      12.8641      0.00000
     18      14.9394      0.00000
     19      15.9404      0.00000
     20      16.4561      0.00000
     21      17.5130      0.00000
     22      18.1202      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4379      2.00000
      2      -8.1302      2.00000
      3      -6.4619      2.00000
      4      -5.9970      2.00000
      5      -4.1055      2.00000
      6      -1.5560      2.00000
      7      -0.6507      2.00000
      8       1.9988      2.00000
      9       3.3211      2.00000
     10       3.3906      2.00000
     11       4.2931      2.00000
     12       8.1785      2.00000
     13       8.2592      2.00000
     14       9.0314      2.00000
     15       9.7949      2.00000
     16      10.1805      2.00000
     17      11.8120      0.00000
     18      14.9666      0.00000
     19      15.7118      0.00000
     20      16.0617      0.00000
     21      16.8878      0.00000
     22      19.6898      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3937      2.00000
      2      -8.1721      2.00000
      3      -7.8344      2.00000
      4      -6.4089      2.00000
      5      -2.9674      2.00000
      6       0.3237      2.00000
      7       2.7997      2.00000
      8       2.8424      2.00000
      9       3.2807      2.00000
     10       3.7562      2.00000
     11       4.6635      2.00000
     12       5.0992      2.00000
     13       5.7791      2.00000
     14       6.3279      2.00000
     15       8.9954      2.00000
     16       9.2501      2.00000
     17      13.6173      0.00000
     18      13.6861      0.00000
     19      14.2525      0.00000
     20      15.3696      0.00000
     21      17.4933      0.00000
     22      20.0235      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.8172      2.00000
      2      -7.7266      2.00000
      3      -6.4858      2.00000
      4      -3.2822      2.00000
      5      -0.2134      2.00000
      6       0.0850      2.00000
      7       0.3994      2.00000
      8       0.7731      2.00000
      9       0.8519      2.00000
     10       1.8706      2.00000
     11       3.5989      2.00000
     12       5.4488      2.00000
     13       7.8143      2.00000
     14       9.2594      2.00000
     15       9.9870      2.00000
     16      11.0832      1.40692
     17      11.1859      0.35857
     18      11.9865      0.00000
     19      12.2931      0.00000
     20      16.2224      0.00000
     21      18.5672      0.00000
     22      20.8792      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4434      2.00000
      2      -7.7777      2.00000
      3      -5.3057      2.00000
      4      -4.2862      2.00000
      5      -2.0130      2.00000
      6      -0.9243      2.00000
      7      -0.3818      2.00000
      8       0.3334      2.00000
      9       0.4542      2.00000
     10       2.7817      2.00000
     11       3.4373      2.00000
     12       7.5221      2.00000
     13       8.4746      2.00000
     14      10.4591      2.00000
     15      10.5942      2.00000
     16      10.7322      2.00000
     17      12.3395      0.00000
     18      13.6561      0.00000
     19      14.9105      0.00000
     20      15.8781      0.00000
     21      17.1310      0.00000
     22      18.8632      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8378      2.00000
      2      -8.8332      2.00000
      3      -7.6509      2.00000
      4      -4.3050      2.00000
      5      -1.5518      2.00000
      6      -1.1933      2.00000
      7       0.9236      2.00000
      8       2.0166      2.00000
      9       2.0703      2.00000
     10       2.8525      2.00000
     11       4.6220      2.00000
     12       5.3359      2.00000
     13       7.7406      2.00000
     14       8.5874      2.00000
     15       8.8475      2.00000
     16      10.1966      2.00000
     17      12.6286      0.00000
     18      12.6839      0.00000
     19      15.7745      0.00000
     20      16.0892      0.00000
     21      17.0132      0.00000
     22      19.8441      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.8793      2.00000
      2      -8.8991      2.00000
      3      -6.2548      2.00000
      4      -5.5578      2.00000
      5      -0.3664      2.00000
      6       1.0838      2.00000
      7       1.8962      2.00000
      8       2.2015      2.00000
      9       2.8907      2.00000
     10       3.5337      2.00000
     11       4.3770      2.00000
     12       4.7910      2.00000
     13       5.3058      2.00000
     14       6.4211      2.00000
     15       6.9510      2.00000
     16      10.7763      2.00000
     17      11.4239      0.00002
     18      12.9447      0.00000
     19      13.5665      0.00000
     20      13.8958      0.00000
     21      18.9255      0.00000
     22      21.9566      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
  9.413  12.499  -0.000   0.000   0.000   0.001  -0.004  -0.000
 12.499  16.596  -0.000   0.000   0.000   0.001  -0.005  -0.000
 -0.000  -0.000  -3.626   0.002  -0.003   7.092  -0.005   0.004
  0.000   0.000   0.002  -3.630   0.002  -0.005   7.098  -0.005
  0.000   0.000  -0.003   0.002  -3.622   0.004  -0.005   7.087
  0.001   0.001   7.092  -0.005   0.004 -15.963   0.013  -0.004
 -0.004  -0.005  -0.005   7.098  -0.005   0.013 -15.971   0.010
 -0.000  -0.000   0.004  -0.005   7.087  -0.004   0.010 -15.958
 total augmentation occupancy for first ion, spin component:           1
  8.631  -4.001  -0.069   0.670  -0.119  -0.015   0.110  -0.020
 -4.001   1.985   0.039  -0.389   0.065   0.009  -0.060   0.011
 -0.069   0.039   1.680   0.137   0.225   0.142  -0.005   0.036
  0.670  -0.389   0.137   1.917   0.024  -0.005   0.174  -0.012
 -0.119   0.065   0.225   0.024   1.379   0.036  -0.012   0.097
 -0.015   0.009   0.142  -0.005   0.036   0.015  -0.001   0.005
  0.110  -0.060  -0.005   0.174  -0.012  -0.001   0.019  -0.002
 -0.020   0.011   0.036  -0.012   0.097   0.005  -0.002   0.009


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


    CHARGE:  cpu time    0.0447: real time    0.0447
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.1046: real time    0.1046
    STRESS:  cpu time    0.2430: real time    0.2430
    FORCOR:  cpu time    0.0215: real time    0.0215
    FORHAR:  cpu time    0.0052: real time    0.0052
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   123.33301   123.33301   123.33301
  Ewald    -712.33694  -404.13931  -269.42019   235.87732    33.44833   -43.23395
  Hartree    -9.89484    57.53876    73.85164    51.25903    15.74759    -5.51816
  E(xc)    -124.79493  -123.76956  -123.58213     0.73905    -0.20368    -0.33667
  Local     220.03424  -124.93917  -253.24249  -263.82370   -46.62481    42.90378
  n-local   -28.88659   -30.22384   -31.64088     0.05012    -8.71894    -4.71449
  augment    -3.15892    -3.29247    -3.48989    -0.10042     0.01470     0.04705
  Kinetic   563.32694   535.05506   515.04943   -27.04021    60.56428    38.90443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      27.62197    29.56248    30.85849    -3.03880    54.22746    28.05199
  in kB    1038.18415  1111.11896  1159.83025  -114.21480  2038.16325  1054.34648
  external pressure =     1103.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       42.63
      direct lattice vectors                 reciprocal lattice vectors
     0.521135183 -3.453614079  0.873214790     0.043531180 -0.298864593 -0.062812260
     3.045984138  0.793530834 -1.664690718     0.241616742 -0.004144049 -0.160586987
     2.034762972 -0.348947487  3.070478285     0.118615097  0.082747507  0.256481517

  length of vectors
     3.600213348  3.560745110  3.699981297     0.308480775  0.290144798  0.294447719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.949E+01 -.110E+02 0.533E+02   0.944E+01 0.112E+02 -.549E+02   0.556E-01 -.180E+00 0.152E+01   0.828E-04 0.183E-03 -.254E-03
   0.949E+01 0.110E+02 -.533E+02   -.944E+01 -.112E+02 0.549E+02   -.556E-01 0.180E+00 -.152E+01   -.828E-04 -.183E-03 0.254E-03
   -.949E+01 -.110E+02 0.533E+02   0.944E+01 0.112E+02 -.549E+02   0.556E-01 -.180E+00 0.152E+01   0.828E-04 0.183E-03 -.254E-03
   0.949E+01 0.110E+02 -.533E+02   -.944E+01 -.112E+02 0.549E+02   -.556E-01 0.180E+00 -.152E+01   -.828E-04 -.183E-03 0.254E-03
   -.949E+01 -.110E+02 0.533E+02   0.944E+01 0.112E+02 -.549E+02   0.556E-01 -.180E+00 0.152E+01   0.828E-04 0.183E-03 -.254E-03
   0.949E+01 0.110E+02 -.533E+02   -.944E+01 -.112E+02 0.549E+02   -.556E-01 0.180E+00 -.152E+01   -.828E-04 -.183E-03 0.254E-03
   -.949E+01 -.110E+02 0.533E+02   0.944E+01 0.112E+02 -.549E+02   0.556E-01 -.180E+00 0.152E+01   0.828E-04 0.183E-03 -.254E-03
   0.949E+01 0.110E+02 -.533E+02   -.944E+01 -.112E+02 0.549E+02   -.556E-01 0.180E+00 -.152E+01   -.828E-04 -.183E-03 0.254E-03
 -----------------------------------------------------------------------------------------------
   0.438E-11 -.940E-12 0.666E-12   -.355E-14 0.000E+00 -.142E-13   -.139E-16 -.555E-16 0.222E-15   -.101E-12 0.434E-13 -.311E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.38543     -1.09542      1.47305        -0.000382     -0.000285     -0.000505
      2.45027     -0.75804      2.73693         0.000382      0.000285      0.000505
      2.89104     -0.52418     -0.89454        -0.000382     -0.000285     -0.000505
      2.95588     -0.18680      0.36935         0.000382      0.000285      0.000505
      1.62862     -2.64776      0.37441        -0.000382     -0.000285     -0.000505
      1.69346     -2.31037      1.63830         0.000382      0.000285      0.000505
      4.16899     -2.42546      1.07731        -0.000382     -0.000285     -0.000505
      4.23383     -2.08808      2.34120         0.000382      0.000285      0.000505
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.64720767 eV

  energy  without entropy=      -54.63667715  energy(sigma->0) =      -54.64194241
 
 d Force = 0.5356707E-05[ 0.416E-06, 0.103E-04]  d Energy = 0.5128888E-05 0.228E-06
 d Force = 0.5458061E-01[ 0.546E-01, 0.546E-01]  d Ewald  = 0.5458061E-01-0.633E-09


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


    POTLOK:  cpu time    0.0221: real time    0.0221


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    2.4534: real time    2.4535
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    51173. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3129. kBytes
   fftplans  :       3594. kBytes
   grid      :       5967. kBytes
   one-center:         24. kBytes
   wavefun   :       8459. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      215.856
                            User time (sec):      212.838
                          System time (sec):        3.018
                         Elapsed time (sec):      216.360
  
                   Maximum memory used (kb):      138064.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       472749
                          Major page faults:           11
                 Voluntary context switches:          641
