 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.06.06  18:34:48
 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-   2 1.47   4 1.54   8 1.68   6 1.70
   2  0.375  0.375  0.875-   1 1.47   3 1.54   7 1.68   5 1.70
   3  0.125  0.625  0.125-   4 1.47   2 1.54   6 1.68   8 1.70
   4  0.375  0.875  0.375-   3 1.47   1 1.54   5 1.68   7 1.70
   5  0.625  0.125  0.125-   6 1.47   8 1.54   4 1.68   2 1.70
   6  0.875  0.375  0.375-   5 1.47   7 1.54   3 1.68   1 1.70
   7  0.625  0.625  0.625-   8 1.47   6 1.54   2 1.68   4 1.70
   8  0.875  0.875  0.875-   7 1.47   5 1.54   1 1.68   3 1.70
 
  LATTYP: Found a triclinic cell.
 ALAT       =     5.1082566573
 B/A-ratio  =     0.6019236225
 C/A-ratio  =     0.7250636690
 COS(alpha) =     0.0243846049
 COS(beta)  =     0.1413943497
 COS(gamma) =     0.5659800064
  
  Lattice vectors:
  
 A1 = (   4.9306271465,   0.7905099215,   1.0762416472)
 A2 = (   2.0177573239,   1.2877493228,  -1.9299303806)
 A3 = (  -0.3503576984,   3.2822797562,   1.6799128957)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.0117399487
 B/A-ratio  =     1.4179831906
 C/A-ratio  =     0.8839920372
 COS(alpha) =     0.0091426444
 COS(beta)  =     0.6377105932
 COS(gamma) =     0.6940756069
  
  Lattice vectors:
  
 A1 = (  -1.2812560621,  -1.3925201774,  -2.3430424617)
 A2 = (  -3.2990133860,  -2.6802695002,  -0.4131120811)
 A3 = (  -0.4475562493,   0.8924943620,  -2.4680512042)
 
   4 primitive cells build up your supercell.
 

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


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


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


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.0117399487
 B/A-ratio  =     1.4179831906
 C/A-ratio  =     0.8839920372
 COS(alpha) =     0.0091426444
 COS(beta)  =     0.6377105932
 COS(gamma) =     0.6940756069
  
  Lattice vectors:
  
 A1 = (  -1.2812560621,  -1.3925201774,  -2.3430424617)
 A2 = (  -3.2990133860,  -2.6802695002,  -0.4131120811)
 A3 = (  -0.4475562493,   0.8924943620,  -2.4680512042)
 
   4 primitive cells build up your supercell.
 

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


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


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


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.0117399487
 B/A-ratio  =     1.4179831906
 C/A-ratio  =     0.8839920372
 COS(alpha) =     0.0091426444
 COS(beta)  =     0.6377105932
 COS(gamma) =     0.6940756069
  
  Lattice vectors:
  
 A1 = (  -1.2812560621,  -1.3925201774,  -2.3430424617)
 A2 = (  -3.2990133860,  -2.6802695002,  -0.4131120811)
 A3 = (  -0.4475562493,   0.8924943620,  -2.4680512042)
 
   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 :      11.8420

  direct lattice vectors                    reciprocal lattice vectors
    -1.281256062 -1.392520177 -2.343042462     0.589741276 -0.671948405 -0.349932998
    -3.299013386 -2.680269500 -0.413112081    -0.466808175  0.178479504  0.149192556
    -0.447556249  0.892494362 -2.468051204    -0.481734234  0.608039089 -0.097941799

  length of vectors
     3.011739949  4.270596622  2.662354133     0.960084650  0.521558458  0.781902808

  position of ions in fractional coordinates (direct lattice)
     0.125000000  0.125000000  0.500000000
     0.375000000  0.375000000  0.500000000

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.056485265  0.031385010 -0.049540864     0.250000000 -0.000000000  0.000000000
     0.044850142 -0.014321274  0.037335280     0.000000000  0.250000000  0.000000000
     0.015366638 -0.061683613 -0.025092555     0.000000000 -0.000000000  0.250000000

  Length of vectors
     0.081424205  0.060087912  0.068342066

  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
  0.058351 -0.022310 -0.018649      2.000000
  0.114836  0.009075 -0.068190      2.000000
 -0.054620 -0.085080  0.080433      2.000000
  0.001866 -0.053695  0.030892      2.000000
  0.103201 -0.036631  0.018686      2.000000
  0.159686 -0.005246 -0.030855      2.000000
 -0.009769 -0.099401  0.117768      2.000000
  0.046716 -0.068016  0.068227      2.000000
 -0.031349  0.006333 -0.093320      2.000000
  0.025136  0.037718 -0.142860      2.000000
 -0.144320 -0.056437  0.005762      2.000000
 -0.087835 -0.025052 -0.043779      2.000000
  0.013501 -0.007989 -0.055984      2.000000
  0.069986  0.023396 -0.105525      2.000000
 -0.099470 -0.070759  0.043097      2.000000
 -0.042984 -0.039374 -0.006443      2.000000
  0.073718 -0.083994 -0.043742      2.000000
  0.130203 -0.052609 -0.093282      2.000000
 -0.039253 -0.146764  0.055340      2.000000
  0.017232 -0.115379  0.005799      2.000000
  0.118568 -0.098315 -0.006406      2.000000
  0.175053 -0.066930 -0.055947      2.000000
  0.005597 -0.161085  0.092675      2.000000
  0.062083 -0.129700  0.043135      2.000000
 -0.015983 -0.055351 -0.118412      2.000000
  0.040503 -0.023966 -0.167953      2.000000
 -0.128953 -0.118121 -0.019330      2.000000
 -0.072468 -0.086736 -0.068871      2.000000
  0.028868 -0.069672 -0.081077      2.000000
  0.085353 -0.038287 -0.130618      2.000000
 -0.084103 -0.132442  0.018005      2.000000
 -0.027618 -0.101057 -0.031536      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 =  30240
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   7732
   dimension x,y,z NGX =    28 NGY =   36 NGZ =   30
   dimension x,y,z NGXF=    56 NGYF=   72 NGZF=   60
   support grid    NGXF=    56 NGYF=   72 NGZF=   60
   ions per type =               8
   NGX,Y,Z   is equivalent  to a cutoff of  15.14, 14.20, 13.47 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  30.28, 28.40, 26.93 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  C                                       

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.   6.14  8.42  7.40*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=  -0.216E-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.               =       5.92        39.96
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.436468  2.714531 28.074806  2.063440
  Thomas-Fermi vector in A             =   2.555653
 
 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 :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.05835102 -0.02230994 -0.01864907       0.031
   0.11483629  0.00907507 -0.06818993       0.031
  -0.05461951 -0.08507996  0.08043266       0.031
   0.00186576 -0.05369495  0.03089179       0.031
   0.10320116 -0.03663121  0.01868621       0.031
   0.15968643 -0.00524620 -0.03085465       0.031
  -0.00976937 -0.09940123  0.11776794       0.031
   0.04671590 -0.06801622  0.06822707       0.031
  -0.03134926  0.00633261 -0.09331963       0.031
   0.02513600  0.03771762 -0.14286049       0.031
  -0.14431979 -0.05643741  0.00576210       0.031
  -0.08783453 -0.02505240 -0.04377877       0.031
   0.01350088 -0.00798866 -0.05598435       0.031
   0.06998614  0.02339635 -0.10552521       0.031
  -0.09946965 -0.07075868  0.04309738       0.031
  -0.04298438 -0.03937367 -0.00644349       0.031
   0.07371766 -0.08399355 -0.04374162       0.031
   0.13020292 -0.05260854 -0.09328249       0.031
  -0.03925287 -0.14676357  0.05534010       0.031
   0.01723239 -0.11537856  0.00579924       0.031
   0.11856780 -0.09831482 -0.00640634       0.031
   0.17505307 -0.06692981 -0.05594721       0.031
   0.00559727 -0.16108484  0.09267538       0.031
   0.06208254 -0.12969983  0.04313452       0.031
  -0.01598262 -0.05535100 -0.11841218       0.031
   0.04050264 -0.02396599 -0.16795305       0.031
  -0.12895315 -0.11812102 -0.01933046       0.031
  -0.07246789 -0.08673601 -0.06887132       0.031
   0.02886752 -0.06967228 -0.08107690       0.031
   0.08535278 -0.03828727 -0.13061777       0.031
  -0.08410301 -0.13244230  0.01800482       0.031
  -0.02761775 -0.10105729 -0.03153604       0.031
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.12500000  0.12500000  0.12500000       0.031
   0.37500000  0.12500000  0.12500000       0.031
  -0.37500000  0.12500000  0.12500000       0.031
  -0.12500000  0.12500000  0.12500000       0.031
   0.12500000  0.37500000  0.12500000       0.031
   0.37500000  0.37500000  0.12500000       0.031
  -0.37500000  0.37500000  0.12500000       0.031
  -0.12500000  0.37500000  0.12500000       0.031
   0.12500000 -0.37500000  0.12500000       0.031
   0.37500000 -0.37500000  0.12500000       0.031
  -0.37500000 -0.37500000  0.12500000       0.031
  -0.12500000 -0.37500000  0.12500000       0.031
   0.12500000 -0.12500000  0.12500000       0.031
   0.37500000 -0.12500000  0.12500000       0.031
  -0.37500000 -0.12500000  0.12500000       0.031
  -0.12500000 -0.12500000  0.12500000       0.031
   0.12500000  0.12500000  0.37500000       0.031
   0.37500000  0.12500000  0.37500000       0.031
  -0.37500000  0.12500000  0.37500000       0.031
  -0.12500000  0.12500000  0.37500000       0.031
   0.12500000  0.37500000  0.37500000       0.031
   0.37500000  0.37500000  0.37500000       0.031
  -0.37500000  0.37500000  0.37500000       0.031
  -0.12500000  0.37500000  0.37500000       0.031
   0.12500000 -0.37500000  0.37500000       0.031
   0.37500000 -0.37500000  0.37500000       0.031
  -0.37500000 -0.37500000  0.37500000       0.031
  -0.12500000 -0.37500000  0.37500000       0.031
   0.12500000 -0.12500000  0.37500000       0.031
   0.37500000 -0.12500000  0.37500000       0.031
  -0.37500000 -0.12500000  0.37500000       0.031
  -0.12500000 -0.12500000  0.37500000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.12500000  0.12500000  0.62500000
   0.37500000  0.37500000  0.87500000
   0.12500000  0.62500000  0.12500000
   0.37500000  0.87500000  0.37500000
   0.62500000  0.12500000  0.12500000
   0.87500000  0.37500000  0.37500000
   0.62500000  0.62500000  0.62500000
   0.87500000  0.87500000  0.87500000
 
 position of ions in cartesian coordinates  (Angst):
   0.83530195 -1.95261111 -0.91541535
   2.15554817 -2.57555357 -1.06633317
   2.11655802 -0.56009093  1.42762711
   3.43680423 -1.18303339  1.27670930
   1.66900177  0.33240343 -1.04042410
   2.98924798 -0.29053903 -1.19134191
   3.30061553 -1.55735615 -0.37729453
   4.62086174 -2.18029861 -0.52821234
 


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


 k-point   1 :   0.1250 0.1250 0.1250  plane waves:    1587
 k-point   2 :   0.3750 0.1250 0.1250  plane waves:    1578
 k-point   3 :  -0.3750 0.1250 0.1250  plane waves:    1583
 k-point   4 :  -0.1250 0.1250 0.1250  plane waves:    1581
 k-point   5 :   0.1250 0.3750 0.1250  plane waves:    1578
 k-point   6 :   0.3750 0.3750 0.1250  plane waves:    1577
 k-point   7 :  -0.3750 0.3750 0.1250  plane waves:    1590
 k-point   8 :  -0.1250 0.3750 0.1250  plane waves:    1574
 k-point   9 :   0.1250-0.3750 0.1250  plane waves:    1579
 k-point  10 :   0.3750-0.3750 0.1250  plane waves:    1582
 k-point  11 :  -0.3750-0.3750 0.1250  plane waves:    1590
 k-point  12 :  -0.1250-0.3750 0.1250  plane waves:    1582
 k-point  13 :   0.1250-0.1250 0.1250  plane waves:    1587
 k-point  14 :   0.3750-0.1250 0.1250  plane waves:    1584
 k-point  15 :  -0.3750-0.1250 0.1250  plane waves:    1592
 k-point  16 :  -0.1250-0.1250 0.1250  plane waves:    1584
 k-point  17 :   0.1250 0.1250 0.3750  plane waves:    1569
 k-point  18 :   0.3750 0.1250 0.3750  plane waves:    1581
 k-point  19 :  -0.3750 0.1250 0.3750  plane waves:    1578
 k-point  20 :  -0.1250 0.1250 0.3750  plane waves:    1580
 k-point  21 :   0.1250 0.3750 0.3750  plane waves:    1566
 k-point  22 :   0.3750 0.3750 0.3750  plane waves:    1574
 k-point  23 :  -0.3750 0.3750 0.3750  plane waves:    1574
 k-point  24 :  -0.1250 0.3750 0.3750  plane waves:    1574
 k-point  25 :   0.1250-0.3750 0.3750  plane waves:    1571
 k-point  26 :   0.3750-0.3750 0.3750  plane waves:    1574
 k-point  27 :  -0.3750-0.3750 0.3750  plane waves:    1591
 k-point  28 :  -0.1250-0.3750 0.3750  plane waves:    1577
 k-point  29 :   0.1250-0.1250 0.3750  plane waves:    1569
 k-point  30 :   0.3750-0.1250 0.3750  plane waves:    1588
 k-point  31 :  -0.3750-0.1250 0.3750  plane waves:    1591
 k-point  32 :  -0.1250-0.1250 0.3750  plane waves:    1571

 maximum and minimum number of plane-waves per node :      1592     1566

 maximum number of plane-waves:      1592
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    8   IZMAX=    7
   IXMIN=   -6   IYMIN=   -8   IZMIN=   -7


 serial   3D FFT for wavefunctions

 total amount of memory used by VASP MPI-rank0    54295. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3464. kBytes
   fftplans  :       4321. kBytes
   grid      :       7160. kBytes
   one-center:         24. kBytes
   wavefun   :       9326. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 17   NGZ = 15
  (NGX  = 56   NGY  = 72   NGZ  = 60)
  gives a total of   3315 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         3638 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.490
 Maximum number of real-space cells 3x 2x 3
 Maximum number of reciprocal cells 2x 3x 3

    FEWALD:  cpu time    0.0007: real time    0.0007


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


    POTLOK:  cpu time    0.0502: real time    0.0502
    SETDIJ:  cpu time    0.0045: real time    0.0045
     EDDAV:  cpu time    0.5343: real time    0.5345
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.5897: real time    0.5900

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.9331088E+02  (-0.1846776E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.98493319
  -Hartree energ DENC   =       -70.21045982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.28603273
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00510585
  eigenvalues    EBANDS =       151.58838153
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        93.31087913 eV

  energy without entropy =       93.31598498  energy(sigma->0) =       93.31343205


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




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


     EDDAV:  cpu time    0.6191: real time    0.6191
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6195: real time    0.6195

 eigenvalue-minimisations  :  1876
 total energy-change (2. order) :-0.1543784E+03  (-0.1444065E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.98493319
  -Hartree energ DENC   =       -70.21045982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.28603273
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00262715
  eigenvalues    EBANDS =        -2.79250268
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.06752639 eV

  energy without entropy =      -61.06489923  energy(sigma->0) =      -61.06621281


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




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


     EDDAV:  cpu time    0.6218: real time    0.6218
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.6222: real time    0.6222

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.6462500E+01  (-0.6344063E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.98493319
  -Hartree energ DENC   =       -70.21045982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.28603273
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00630829
  eigenvalues    EBANDS =        -9.25132165
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.53002649 eV

  energy without entropy =      -67.52371820  energy(sigma->0) =      -67.52687234


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




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


     EDDAV:  cpu time    0.7910: real time    0.7911
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7917: real time    0.7918

 eigenvalue-minimisations  :  1846
 total energy-change (2. order) :-0.9958012E-01  (-0.9928264E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.98493319
  -Hartree energ DENC   =       -70.21045982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.28603273
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00613886
  eigenvalues    EBANDS =        -9.35107120
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.62960661 eV

  energy without entropy =      -67.62346775  energy(sigma->0) =      -67.62653718


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




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


     EDDAV:  cpu time    0.9426: real time    0.9426
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0676: real time    0.0676
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    1.0123: real time    1.0124

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.2119955E-02  (-0.2118774E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7322229 magnetization 

 Broyden mixing:
  rms(total) = 0.10216E+01    rms(broyden)= 0.10215E+01
  rms(prec ) = 0.19027E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.98493319
  -Hartree energ DENC   =       -70.21045982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.28603273
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00612688
  eigenvalues    EBANDS =        -9.35320314
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.63172657 eV

  energy without entropy =      -67.62559969  energy(sigma->0) =      -67.62866313


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




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


    POTLOK:  cpu time    0.0394: real time    0.0394
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.7617: real time    0.7620
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0507: real time    0.0507
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.8566: real time    0.8568

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1570027E+01  (-0.1137411E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7095021 magnetization 

 Broyden mixing:
  rms(total) = 0.59698E+00    rms(broyden)= 0.59698E+00
  rms(prec ) = 0.10300E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2717
  2.2717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.98493319
  -Hartree energ DENC   =       -83.65102826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.48255107
  PAW double counting   =      1425.51568995    -1430.48903729
  entropy T*S    EENTRO =        -0.00078272
  eigenvalues    EBANDS =         4.87363067
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.06169957 eV

  energy without entropy =      -66.06091686  energy(sigma->0) =      -66.06130821


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




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


    POTLOK:  cpu time    0.0303: real time    0.0303
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.5754: real time    0.5754
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0472: real time    0.0472
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6570: real time    0.6570

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) : 0.4945571E+00  (-0.1272752E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6889313 magnetization 

 Broyden mixing:
  rms(total) = 0.13741E+00    rms(broyden)= 0.13740E+00
  rms(prec ) = 0.16207E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2807
  1.8892  2.6721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.98493319
  -Hartree energ DENC   =       -99.80830174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.96465666
  PAW double counting   =      2402.12036600    -2407.47400973
  entropy T*S    EENTRO =        -0.00444484
  eigenvalues    EBANDS =        20.42731420
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.56714243 eV

  energy without entropy =      -65.56269759  energy(sigma->0) =      -65.56492001


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




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


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6010: real time    0.6011
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0472: real time    0.0472
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6805: real time    0.6807

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.6783971E-02  (-0.5246846E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6886596 magnetization 

 Broyden mixing:
  rms(total) = 0.14443E-01    rms(broyden)= 0.14440E-01
  rms(prec ) = 0.22180E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8417
  1.0734  1.9990  2.4526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.98493319
  -Hartree energ DENC   =      -100.19668436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.02565378
  PAW double counting   =      2708.18994253    -2713.45429970
  entropy T*S    EENTRO =        -0.00404346
  eigenvalues    EBANDS =        20.65822780
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.57392640 eV

  energy without entropy =      -65.56988294  energy(sigma->0) =      -65.57190467


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




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


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7552: real time    0.7563
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0675: real time    0.0675
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.8557: real time    0.8569

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) : 0.8334521E-04  (-0.8701861E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6889043 magnetization 

 Broyden mixing:
  rms(total) = 0.63329E-02    rms(broyden)= 0.63326E-02
  rms(prec ) = 0.89069E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9072
  1.0167  2.4576  1.9208  2.2336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.98493319
  -Hartree energ DENC   =       -99.92819078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.00209311
  PAW double counting   =      2694.41657282    -2699.66890777
  entropy T*S    EENTRO =        -0.00386478
  eigenvalues    EBANDS =        20.40117733
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.57384306 eV

  energy without entropy =      -65.56997828  energy(sigma->0) =      -65.57191067


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




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


    POTLOK:  cpu time    0.0389: real time    0.0389
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.8265: real time    0.8265
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0709: real time    0.0709
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.9416: real time    0.9416

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.6286370E-04  (-0.6622065E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6889412 magnetization 

 Broyden mixing:
  rms(total) = 0.75513E-03    rms(broyden)= 0.75504E-03
  rms(prec ) = 0.12689E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8355
  2.6038  2.5077  1.9705  1.0478  1.0478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.98493319
  -Hartree energ DENC   =       -99.97127043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.00698256
  PAW double counting   =      2690.95860212    -2696.20784569
  entropy T*S    EENTRO =        -0.00383542
  eigenvalues    EBANDS =        20.43618393
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.57390592 eV

  energy without entropy =      -65.57007050  energy(sigma->0) =      -65.57198821


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




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


    POTLOK:  cpu time    0.0406: real time    0.0406
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.7076: real time    0.7077
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0504: real time    0.0504
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.8035: real time    0.8035

 eigenvalue-minimisations  :  1466
 total energy-change (2. order) :-0.2751560E-05  (-0.2295694E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6889380 magnetization 

 Broyden mixing:
  rms(total) = 0.26556E-03    rms(broyden)= 0.26555E-03
  rms(prec ) = 0.42521E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9024
  2.6564  2.4511  2.3514  1.9537  0.9929  1.0087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.98493319
  -Hartree energ DENC   =       -99.98365091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.00820679
  PAW double counting   =      2690.50510557    -2695.75412663
  entropy T*S    EENTRO =        -0.00383399
  eigenvalues    EBANDS =        20.44711348
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.57390867 eV

  energy without entropy =      -65.57007469  energy(sigma->0) =      -65.57199168


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




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


    POTLOK:  cpu time    0.0306: real time    0.0306
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.4723: real time    0.4724
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5058: real time    0.5059

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.8224993E-07  (-0.3923754E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6889380 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.98493319
  -Hartree energ DENC   =       -99.98800691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.00858814
  PAW double counting   =      2690.48533794    -2695.73439945
  entropy T*S    EENTRO =        -0.00383458
  eigenvalues    EBANDS =        20.45112908
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.57390875 eV

  energy without entropy =      -65.57007418  energy(sigma->0) =      -65.57199146


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.1481       2 -46.1481       3 -46.1481       4 -46.1481       5 -46.1481
       6 -46.1481       7 -46.1481       8 -46.1481
 
 
 
 E-fermi :  10.0716     XC(G=0): -13.1449     alpha+bet :-16.9267

 Fermi energy:        10.0716092927

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2876      2.00000
      2      -6.7742      2.00000
      3      -5.3801      2.00000
      4      -3.3361      2.00000
      5      -2.8591      2.00000
      6      -0.8629      2.00000
      7       0.6030      2.00000
      8       0.8768      2.00000
      9       2.2309      2.00000
     10       2.9536      2.00000
     11       4.0301      2.00000
     12       4.3191      2.00000
     13       5.6379      2.00000
     14       5.7504      2.00000
     15       8.5844      2.00000
     16       9.5707      2.00000
     17       9.6056      2.00000
     18      13.0413      0.00000
     19      14.1541      0.00000
     20      15.0493      0.00000
     21      15.3960      0.00000
     22      17.1065      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7117      2.00000
      2      -6.9939      2.00000
      3      -5.6999      2.00000
      4      -4.6303      2.00000
      5      -1.6493      2.00000
      6      -1.1492      2.00000
      7       0.2845      2.00000
      8       0.9033      2.00000
      9       1.9842      2.00000
     10       2.3454      2.00000
     11       3.6196      2.00000
     12       4.1276      2.00000
     13       4.5187      2.00000
     14       4.5428      2.00000
     15       5.1648      2.00000
     16       7.1635      2.00000
     17      11.7016      0.00000
     18      12.6275      0.00000
     19      16.5117      0.00000
     20      16.7862      0.00000
     21      18.3095      0.00000
     22      18.8161      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8577      2.00000
      2      -6.7539      2.00000
      3      -5.2853      2.00000
      4      -4.6352      2.00000
      5      -2.3722      2.00000
      6      -1.3440      2.00000
      7       0.3006      2.00000
      8       0.6774      2.00000
      9       2.0054      2.00000
     10       2.3593      2.00000
     11       3.8685      2.00000
     12       3.9207      2.00000
     13       4.6051      2.00000
     14       5.1478      2.00000
     15       5.3004      2.00000
     16       7.1907      2.00000
     17      11.4164      0.00000
     18      12.6733      0.00000
     19      17.1202      0.00000
     20      17.2606      0.00000
     21      17.7161      0.00000
     22      18.5031      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3365      2.00000
      2      -6.6105      2.00000
      3      -5.2942      2.00000
      4      -3.1218      2.00000
      5      -3.0404      2.00000
      6      -1.0580      2.00000
      7       0.4597      2.00000
      8       0.6873      2.00000
      9       2.2429      2.00000
     10       2.4194      2.00000
     11       3.7018      2.00000
     12       4.9890      2.00000
     13       5.5198      2.00000
     14       6.5904      2.00000
     15       8.6734      2.00000
     16       9.5103      2.00000
     17       9.7507      1.99999
     18      12.8428      0.00000
     19      14.7560      0.00000
     20      15.1101      0.00000
     21      15.3157      0.00000
     22      16.0888      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3435      2.00000
      2      -9.0975      2.00000
      3      -5.1788      2.00000
      4      -3.1397      2.00000
      5      -1.2164      2.00000
      6       0.2123      2.00000
      7       0.7084      2.00000
      8       1.0876      2.00000
      9       1.2479      2.00000
     10       3.0343      2.00000
     11       3.1989      2.00000
     12       4.2352      2.00000
     13       4.6130      2.00000
     14       6.7847      2.00000
     15       7.2299      2.00000
     16       8.2608      2.00000
     17      11.0003      0.00000
     18      13.9312      0.00000
     19      14.9285      0.00000
     20      16.5610      0.00000
     21      16.7725      0.00000
     22      17.1973      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7319      2.00000
      2      -7.7963      2.00000
      3      -6.3190      2.00000
      4      -5.2888      2.00000
      5      -1.7856      2.00000
      6      -0.2503      2.00000
      7       0.3873      2.00000
      8       1.5261      2.00000
      9       1.9017      2.00000
     10       1.9541      2.00000
     11       2.2334      2.00000
     12       4.5129      2.00000
     13       5.4706      2.00000
     14       5.7386      2.00000
     15       6.3065      2.00000
     16       6.7930      2.00000
     17      12.0206      0.00000
     18      12.3175      0.00000
     19      14.6833      0.00000
     20      16.8138      0.00000
     21      17.7313      0.00000
     22      17.7428      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0468      2.00000
      2      -7.4554      2.00000
      3      -5.7914      2.00000
      4      -5.6477      2.00000
      5      -1.7080      2.00000
      6      -0.3328      2.00000
      7      -0.0225      2.00000
      8       1.4359      2.00000
      9       1.6843      2.00000
     10       1.9837      2.00000
     11       1.9986      2.00000
     12       4.8186      2.00000
     13       5.2274      2.00000
     14       6.2169      2.00000
     15       6.7891      2.00000
     16       6.8235      2.00000
     17      11.5752      0.00000
     18      12.6796      0.00000
     19      15.3390      0.00000
     20      16.2366      0.00000
     21      17.1349      0.00000
     22      17.9088      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4484      2.00000
      2      -8.9796      2.00000
      3      -5.1827      2.00000
      4      -2.3944      2.00000
      5      -1.5624      2.00000
      6      -0.3902      2.00000
      7       0.3733      2.00000
      8       1.0223      2.00000
      9       1.3087      2.00000
     10       3.0327      2.00000
     11       3.0663      2.00000
     12       4.3625      2.00000
     13       4.8386      2.00000
     14       7.1642      2.00000
     15       7.4848      2.00000
     16       8.1362      2.00000
     17      10.6932      0.00000
     18      14.5794      0.00000
     19      15.5731      0.00000
     20      16.1313      0.00000
     21      17.1851      0.00000
     22      17.8283      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6546      2.00000
      2      -8.5800      2.00000
      3      -4.4344      2.00000
      4      -3.8112      2.00000
      5      -2.0093      2.00000
      6      -0.4677      2.00000
      7      -0.3644      2.00000
      8       1.5011      2.00000
      9       2.0268      2.00000
     10       3.5787      2.00000
     11       4.0498      2.00000
     12       4.6272      2.00000
     13       5.7283      2.00000
     14       5.8320      2.00000
     15       6.4362      2.00000
     16       8.5247      2.00000
     17      12.4797      0.00000
     18      13.6614      0.00000
     19      15.1769      0.00000
     20      15.6836      0.00000
     21      16.2915      0.00000
     22      17.0020      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2234      2.00000
      2      -6.9690      2.00000
      3      -6.2744      2.00000
      4      -5.0652      2.00000
      5      -2.0484      2.00000
      6      -1.2721      2.00000
      7      -0.5630      2.00000
      8       1.4840      2.00000
      9       1.7219      2.00000
     10       3.2407      2.00000
     11       3.2936      2.00000
     12       4.2324      2.00000
     13       4.7344      2.00000
     14       5.0871      2.00000
     15       6.7380      2.00000
     16       8.5597      2.00000
     17      12.8453      0.00000
     18      13.6319      0.00000
     19      14.0553      0.00000
     20      14.3923      0.00000
     21      15.9285      0.00000
     22      17.9802      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0345      2.00000
      2      -7.4544      2.00000
      3      -6.5664      2.00000
      4      -4.2207      2.00000
      5      -2.0236      2.00000
      6      -1.1397      2.00000
      7      -0.5015      2.00000
      8       1.1767      2.00000
      9       1.3893      2.00000
     10       3.0710      2.00000
     11       3.5615      2.00000
     12       4.3929      2.00000
     13       4.5476      2.00000
     14       4.7211      2.00000
     15       6.9404      2.00000
     16       8.8174      2.00000
     17      12.8142      0.00000
     18      13.1393      0.00000
     19      13.7181      0.00000
     20      15.3261      0.00000
     21      16.3336      0.00000
     22      17.8199      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5910      2.00000
      2      -8.7414      2.00000
      3      -4.5362      2.00000
      4      -3.4300      2.00000
      5      -2.0395      2.00000
      6      -0.7129      2.00000
      7      -0.1830      2.00000
      8       1.8355      2.00000
      9       2.2539      2.00000
     10       3.6319      2.00000
     11       3.6400      2.00000
     12       3.9628      2.00000
     13       5.1806      2.00000
     14       5.9408      2.00000
     15       6.8801      2.00000
     16       8.9357      2.00000
     17      12.5569      0.00000
     18      13.1652      0.00000
     19      15.1817      0.00000
     20      15.5429      0.00000
     21      15.6542      0.00000
     22      17.0696      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3915      2.00000
      2      -6.0565      2.00000
      3      -4.8929      2.00000
      4      -3.7725      2.00000
      5      -3.6724      2.00000
      6      -1.6739      2.00000
      7      -0.5420      2.00000
      8       2.4665      2.00000
      9       2.7094      2.00000
     10       2.7419      2.00000
     11       4.6098      2.00000
     12       4.8067      2.00000
     13       5.5581      2.00000
     14       6.0826      2.00000
     15       7.3813      2.00000
     16      10.1241      0.45770
     17      10.3195      0.00046
     18      13.3139      0.00000
     19      13.7348      0.00000
     20      15.0950      0.00000
     21      15.5777      0.00000
     22      15.8730      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8749      2.00000
      2      -6.9602      2.00000
      3      -4.5241      2.00000
      4      -4.2125      2.00000
      5      -3.1619      2.00000
      6      -2.3643      2.00000
      7       0.3587      2.00000
      8       1.7856      2.00000
      9       1.8655      2.00000
     10       2.7014      2.00000
     11       3.1157      2.00000
     12       3.7465      2.00000
     13       3.8560      2.00000
     14       5.4961      2.00000
     15       5.7339      2.00000
     16       8.6919      2.00000
     17      11.2895      0.00000
     18      12.6818      0.00000
     19      16.6378      0.00000
     20      16.8203      0.00000
     21      17.2219      0.00000
     22      17.7523      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8520      2.00000
      2      -7.0020      2.00000
      3      -5.2095      2.00000
      4      -3.5541      2.00000
      5      -2.6848      2.00000
      6      -2.3761      2.00000
      7       0.3585      2.00000
      8       1.3110      2.00000
      9       1.4647      2.00000
     10       2.6114      2.00000
     11       3.1013      2.00000
     12       3.7897      2.00000
     13       4.3540      2.00000
     14       5.4924      2.00000
     15       5.7792      2.00000
     16       8.6667      2.00000
     17      11.3336      0.00000
     18      12.5992      0.00000
     19      15.8875      0.00000
     20      16.1924      0.00000
     21      17.2353      0.00000
     22      18.6356      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3840      2.00000
      2      -6.2770      2.00000
      3      -4.7141      2.00000
      4      -3.7373      2.00000
      5      -3.5616      2.00000
      6      -1.7289      2.00000
      7      -0.4313      2.00000
      8       2.1693      2.00000
      9       2.9685      2.00000
     10       3.3444      2.00000
     11       3.8778      2.00000
     12       3.9722      2.00000
     13       5.8334      2.00000
     14       6.3754      2.00000
     15       7.7616      2.00000
     16      10.1680      0.17285
     17      10.3413      0.00014
     18      13.0927      0.00000
     19      13.7608      0.00000
     20      13.9027      0.00000
     21      15.3635      0.00000
     22      16.8003      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1017      2.00000
      2      -8.3488      2.00000
      3      -6.2990      2.00000
      4      -3.4757      2.00000
      5      -1.9881      2.00000
      6      -1.3487      2.00000
      7       0.6029      2.00000
      8       1.7946      2.00000
      9       2.9083      2.00000
     10       3.3491      2.00000
     11       4.1912      2.00000
     12       4.2372      2.00000
     13       5.5575      2.00000
     14       5.6712      2.00000
     15       6.0308      2.00000
     16       8.4165      2.00000
     17      11.8786      0.00000
     18      13.2343      0.00000
     19      14.8495      0.00000
     20      15.0928      0.00000
     21      16.6682      0.00000
     22      17.3643      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.5200      2.00000
      2      -7.0840      2.00000
      3      -6.1227      2.00000
      4      -5.7037      2.00000
      5      -1.9175      2.00000
      6      -0.8224      2.00000
      7      -0.4333      2.00000
      8       0.4189      2.00000
      9       0.8743      2.00000
     10       1.6780      2.00000
     11       2.1160      2.00000
     12       2.9033      2.00000
     13       7.0888      2.00000
     14       7.1033      2.00000
     15       7.4578      2.00000
     16       8.4463      2.00000
     17      12.9386      0.00000
     18      13.3451      0.00000
     19      16.4877      0.00000
     20      16.7690      0.00000
     21      16.8615      0.00000
     22      17.6756      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7886      2.00000
      2      -6.9095      2.00000
      3      -5.6852      2.00000
      4      -5.6078      2.00000
      5      -2.2531      2.00000
      6      -0.9496      2.00000
      7      -0.4727      2.00000
      8       0.1082      2.00000
      9       0.6397      2.00000
     10       1.3767      2.00000
     11       2.2999      2.00000
     12       3.4702      2.00000
     13       6.7972      2.00000
     14       7.0658      2.00000
     15       8.0031      2.00000
     16       8.7544      2.00000
     17      12.8784      0.00000
     18      13.3461      0.00000
     19      16.3758      0.00000
     20      16.8242      0.00000
     21      16.8961      0.00000
     22      18.1867      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1918      2.00000
      2      -8.2786      2.00000
      3      -6.1876      2.00000
      4      -3.0288      2.00000
      5      -2.1558      2.00000
      6      -1.7376      2.00000
      7       0.7786      2.00000
      8       1.6074      2.00000
      9       2.3214      2.00000
     10       3.3783      2.00000
     11       3.7947      2.00000
     12       3.8536      2.00000
     13       6.0236      2.00000
     14       6.4024      2.00000
     15       6.5418      2.00000
     16       8.4235      2.00000
     17      11.6901      0.00000
     18      13.3449      0.00000
     19      14.8875      0.00000
     20      15.4183      0.00000
     21      16.4993      0.00000
     22      17.2899      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0172      2.00000
      2      -8.4073      2.00000
      3      -7.9029      2.00000
      4      -5.0265      2.00000
      5      -1.3897      2.00000
      6       1.3564      2.00000
      7       1.4410      2.00000
      8       2.0200      2.00000
      9       2.5195      2.00000
     10       2.6857      2.00000
     11       4.0694      2.00000
     12       4.2957      2.00000
     13       5.3347      2.00000
     14       5.8025      2.00000
     15       6.4103      2.00000
     16       7.0216      2.00000
     17      11.6568      0.00000
     18      12.4621      0.00000
     19      15.5088      0.00000
     20      16.3269      0.00000
     21      16.4515      0.00000
     22      16.9447      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.3918      2.00000
      2      -7.2564      2.00000
      3      -6.8036      2.00000
      4      -5.4653      2.00000
      5      -3.0645      2.00000
      6      -2.4216      2.00000
      7      -2.0984      2.00000
      8      -0.3522      2.00000
      9       3.4193      2.00000
     10       3.6293      2.00000
     11       3.8604      2.00000
     12       4.4240      2.00000
     13       6.3565      2.00000
     14       7.4151      2.00000
     15       8.2764      2.00000
     16       8.7194      2.00000
     17      10.9655      0.00000
     18      12.3015      0.00000
     19      15.4425      0.00000
     20      16.1117      0.00000
     21      16.1144      0.00000
     22      16.3607      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.8452      2.00000
      2      -7.0520      2.00000
      3      -6.8389      2.00000
      4      -4.5330      2.00000
      5      -2.9731      2.00000
      6      -2.6118      2.00000
      7      -2.3288      2.00000
      8      -0.9721      2.00000
      9       3.0902      2.00000
     10       3.0921      2.00000
     11       4.1745      2.00000
     12       5.0755      2.00000
     13       6.0600      2.00000
     14       7.8194      2.00000
     15       8.4280      2.00000
     16       9.0671      2.00000
     17      11.3017      0.00000
     18      11.8488      0.00000
     19      15.7945      0.00000
     20      15.9274      0.00000
     21      15.9425      0.00000
     22      16.9155      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1652      2.00000
      2      -8.3305      2.00000
      3      -7.8927      2.00000
      4      -4.7071      2.00000
      5      -1.1798      2.00000
      6       0.8433      2.00000
      7       0.9463      2.00000
      8       1.6683      2.00000
      9       2.5156      2.00000
     10       3.0912      2.00000
     11       3.9401      2.00000
     12       4.1415      2.00000
     13       5.6845      2.00000
     14       5.7862      2.00000
     15       6.5026      2.00000
     16       7.5828      2.00000
     17      11.1709      0.00000
     18      13.0941      0.00000
     19      15.5933      0.00000
     20      16.0632      0.00000
     21      16.6693      0.00000
     22      17.6808      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7834      2.00000
      2      -7.1308      2.00000
      3      -6.8629      2.00000
      4      -6.7157      2.00000
      5      -0.6901      2.00000
      6      -0.1007      2.00000
      7      -0.0307      2.00000
      8       2.7563      2.00000
      9       3.6717      2.00000
     10       3.8668      2.00000
     11       4.2530      2.00000
     12       4.6566      2.00000
     13       5.0376      2.00000
     14       5.1374      2.00000
     15       5.8822      2.00000
     16       7.6848      2.00000
     17      12.6422      0.00000
     18      13.7431      0.00000
     19      14.1969      0.00000
     20      15.3267      0.00000
     21      16.1947      0.00000
     22      16.5651      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3969      2.00000
      2      -6.3910      2.00000
      3      -5.8128      2.00000
      4      -5.5021      2.00000
      5      -3.0282      2.00000
      6      -2.9637      2.00000
      7      -2.4341      2.00000
      8      -1.1751      2.00000
      9       2.7276      2.00000
     10       4.2171      2.00000
     11       4.4418      2.00000
     12       5.2163      2.00000
     13       6.0524      2.00000
     14       6.7847      2.00000
     15       8.6031      2.00000
     16       9.9372      1.94265
     17      12.2534      0.00000
     18      12.4447      0.00000
     19      13.9679      0.00000
     20      14.8979      0.00000
     21      16.4051      0.00000
     22      16.6026      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3230      2.00000
      2      -6.5236      2.00000
      3      -6.2064      2.00000
      4      -5.1002      2.00000
      5      -3.0008      2.00000
      6      -2.7045      2.00000
      7      -2.5671      2.00000
      8      -1.1406      2.00000
      9       3.1456      2.00000
     10       3.5692      2.00000
     11       4.4723      2.00000
     12       4.9279      2.00000
     13       5.8335      2.00000
     14       7.3109      2.00000
     15       8.5994      2.00000
     16      10.0318      1.42625
     17      11.3385      0.00000
     18      13.5181      0.00000
     19      14.1480      0.00000
     20      14.3269      0.00000
     21      16.1801      0.00000
     22      16.5908      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7603      2.00000
      2      -7.3430      2.00000
      3      -6.7611      2.00000
      4      -6.6627      2.00000
      5      -0.7103      2.00000
      6      -0.0577      2.00000
      7       0.4507      2.00000
      8       2.6774      2.00000
      9       3.2690      2.00000
     10       3.3981      2.00000
     11       3.9479      2.00000
     12       4.7590      2.00000
     13       5.0136      2.00000
     14       5.3914      2.00000
     15       6.6625      2.00000
     16       7.4139      2.00000
     17      12.0403      0.00000
     18      14.2513      0.00000
     19      14.2802      0.00000
     20      14.9863      0.00000
     21      15.9755      0.00000
     22      16.4326      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3570      2.00000
      2      -8.0002      2.00000
      3      -4.9726      2.00000
      4      -4.5221      2.00000
      5      -3.6045      2.00000
      6      -0.8887      2.00000
      7       1.4063      2.00000
      8       1.4860      2.00000
      9       2.3591      2.00000
     10       4.3031      2.00000
     11       4.3443      2.00000
     12       4.7120      2.00000
     13       5.3697      2.00000
     14       5.4467      2.00000
     15       5.7365      2.00000
     16       8.7604      2.00000
     17      13.3120      0.00000
     18      14.3128      0.00000
     19      14.6791      0.00000
     20      15.3142      0.00000
     21      15.4980      0.00000
     22      15.9992      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8492      2.00000
      2      -6.7530      2.00000
      3      -6.3609      2.00000
      4      -4.1809      2.00000
      5      -2.8841      2.00000
      6      -1.7039      2.00000
      7      -0.9141      2.00000
      8       0.0633      2.00000
      9       0.6028      2.00000
     10       2.0639      2.00000
     11       2.2943      2.00000
     12       4.4471      2.00000
     13       6.1980      2.00000
     14       6.7744      2.00000
     15       8.0131      2.00000
     16       9.6859      2.00000
     17      13.7826      0.00000
     18      14.2224      0.00000
     19      15.2200      0.00000
     20      15.3053      0.00000
     21      17.3768      0.00000
     22      17.5573      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9435      2.00000
      2      -6.3619      2.00000
      3      -6.2651      2.00000
      4      -4.8735      2.00000
      5      -2.9153      2.00000
      6      -1.7806      2.00000
      7      -0.3080      2.00000
      8       0.1790      2.00000
      9       0.9177      2.00000
     10       1.5958      2.00000
     11       2.4690      2.00000
     12       3.8519      2.00000
     13       5.9875      2.00000
     14       7.3730      2.00000
     15       7.8357      2.00000
     16       9.7773      1.99997
     17      13.7603      0.00000
     18      14.0694      0.00000
     19      14.4488      0.00000
     20      15.9025      0.00000
     21      16.6912      0.00000
     22      17.3955      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3904      2.00000
      2      -7.8690      2.00000
      3      -5.0266      2.00000
      4      -4.8642      2.00000
      5      -3.3924      2.00000
      6      -0.3757      2.00000
      7       1.0610      2.00000
      8       1.7690      2.00000
      9       1.8151      2.00000
     10       4.0771      2.00000
     11       4.2949      2.00000
     12       4.5535      2.00000
     13       5.7096      2.00000
     14       5.7547      2.00000
     15       6.0894      2.00000
     16       8.3486      2.00000
     17      13.3401      0.00000
     18      13.7478      0.00000
     19      14.6582      0.00000
     20      15.4841      0.00000
     21      15.6563      0.00000
     22      15.7286      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
  9.476  12.585   0.000  -0.000   0.000  -0.000   0.001  -0.003
 12.585  16.713   0.000  -0.000   0.001  -0.001   0.002  -0.004
  0.000   0.000  -3.704   0.000   0.001   7.258  -0.000  -0.001
 -0.000  -0.000   0.000  -3.705  -0.001  -0.000   7.260   0.003
  0.000   0.001   0.001  -0.001  -3.705  -0.001   0.003   7.259
 -0.000  -0.001   7.258  -0.000  -0.001 -16.319  -0.001  -0.000
  0.001   0.002  -0.000   7.260   0.003  -0.001 -16.327  -0.007
 -0.003  -0.004  -0.001   0.003   7.259  -0.000  -0.007 -16.322
 total augmentation occupancy for first ion, spin component:           1
  6.628  -2.830   0.033  -0.199   0.300   0.004  -0.030   0.046
 -2.830   1.322  -0.024   0.123  -0.178  -0.002   0.015  -0.023
  0.033  -0.024   1.509  -0.047  -0.120   0.117  -0.006  -0.018
 -0.199   0.123  -0.047   1.362  -0.023  -0.006   0.105   0.010
  0.300  -0.178  -0.120  -0.023   1.552  -0.018   0.010   0.124
  0.004  -0.002   0.117  -0.006  -0.018   0.011  -0.001  -0.002
 -0.030   0.015  -0.006   0.105   0.010  -0.001   0.010   0.001
  0.046  -0.023  -0.018   0.010   0.124  -0.002   0.001   0.012


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


    CHARGE:  cpu time    0.0476: real time    0.0476
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1188: real time    0.1188
    STRESS:  cpu time    0.2567: real time    0.2568
    FORCOR:  cpu time    0.0280: real time    0.0280
    FORHAR:  cpu time    0.0070: real time    0.0070
    MIXING:  cpu time    0.0010: real time    0.0010
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -419.35358  -454.19827  -506.43508   -91.58521   -11.36398    60.08884
  Hartree    40.60209    35.21932    24.16564   -18.46704    -0.17305    14.23505
  E(xc)    -119.75275  -119.83765  -119.77793    -0.28338     0.09524     0.50967
  Local     -83.89810   -49.16970     9.83195   101.23627     9.32623   -71.37152
  n-local   -24.94720   -24.96914   -22.08968     0.11473     0.04538     3.62452
  augment    -2.58617    -2.55181    -2.57078     0.03111     0.00406    -0.03715
  Kinetic   502.09627   513.02965   490.37498     9.68979     1.09568   -41.23791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.15048     8.51232   -15.51099     0.73626    -0.97044   -34.18850
  in kB     106.56143   287.91985  -524.64248    24.90324   -32.82424 -1156.38911
  external pressure =      -43.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.205E+02 0.201E+01 -.140E+02   -.215E+02 -.212E+01 0.143E+02   0.240E+00 0.202E+00 -.409E+00   0.450E-04 0.105E-05 -.134E-03
   -.205E+02 -.201E+01 0.140E+02   0.215E+02 0.212E+01 -.143E+02   -.240E+00 -.202E+00 0.409E+00   -.450E-04 -.105E-05 0.134E-03
   0.205E+02 0.201E+01 -.140E+02   -.215E+02 -.212E+01 0.143E+02   0.240E+00 0.202E+00 -.409E+00   0.450E-04 0.105E-05 -.134E-03
   -.205E+02 -.201E+01 0.140E+02   0.215E+02 0.212E+01 -.143E+02   -.240E+00 -.202E+00 0.409E+00   -.450E-04 -.105E-05 0.134E-03
   0.205E+02 0.201E+01 -.140E+02   -.215E+02 -.212E+01 0.143E+02   0.240E+00 0.202E+00 -.409E+00   0.450E-04 0.105E-05 -.134E-03
   -.205E+02 -.201E+01 0.140E+02   0.215E+02 0.212E+01 -.143E+02   -.240E+00 -.202E+00 0.409E+00   -.450E-04 -.105E-05 0.134E-03
   0.205E+02 0.201E+01 -.140E+02   -.215E+02 -.212E+01 0.143E+02   0.240E+00 0.202E+00 -.409E+00   0.450E-04 0.105E-05 -.134E-03
   -.205E+02 -.201E+01 0.140E+02   0.215E+02 0.212E+01 -.143E+02   -.240E+00 -.202E+00 0.409E+00   -.450E-04 -.105E-05 0.134E-03
 -----------------------------------------------------------------------------------------------
   -.364E-12 0.171E-12 -.125E-11   0.000E+00 0.138E-13 0.000E+00   -.500E-15 0.833E-16 -.444E-15   0.413E-15 0.449E-14 -.602E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.83530     -1.95261     -0.91542        -0.723262      0.095177     -0.074746
      2.15555     -2.57555     -1.06633         0.723262     -0.095177      0.074746
      2.11656     -0.56009      1.42763        -0.723262      0.095177     -0.074746
      3.43680     -1.18303      1.27671         0.723262     -0.095177      0.074746
      1.66900      0.33240     -1.04042        -0.723262      0.095177     -0.074746
      2.98925     -0.29054     -1.19134         0.723262     -0.095177      0.074746
      3.30062     -1.55736     -0.37729        -0.723262      0.095177     -0.074746
      4.62086     -2.18030     -0.52821         0.723262     -0.095177      0.074746
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.57390875 eV

  energy  without entropy=      -65.57007418  energy(sigma->0) =      -65.57199146
 


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


    POTLOK:  cpu time    0.0297: real time    0.0297


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




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


    WAVPRE:  cpu time    0.0065: real time    0.0065
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0227: real time    0.0227
     LOOP+:  cpu time    9.4612: real time    9.4633


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


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5774: real time    0.5777
       DOS:  cpu time    0.0005: real time    0.0004
    CHARGE:  cpu time    0.0741: real time    0.0742
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6841: real time    0.6844

 eigenvalue-minimisations  :  1606
 total energy-change (2. order) : 0.6512718E-01  (-0.2479740E+01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6752775 magnetization 

 Broyden mixing:
  rms(total) = 0.11410E+00    rms(broyden)= 0.11406E+00
  rms(prec ) = 0.20671E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1384.29441536
  -Hartree energ DENC   =       -97.83176451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.87794352
  PAW double counting   =      2690.48694371    -2695.73594598
  entropy T*S    EENTRO =        -0.00165677
  eigenvalues    EBANDS =        22.79790368
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.50878149 eV

  energy without entropy =      -65.50712472  energy(sigma->0) =      -65.50795310


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




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


    POTLOK:  cpu time    0.0331: real time    0.0331
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.8483: real time    0.8483
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0750: real time    0.0750
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.9608: real time    0.9608

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.2369767E-01  (-0.4607959E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6755251 magnetization 

 Broyden mixing:
  rms(total) = 0.78306E-01    rms(broyden)= 0.78303E-01
  rms(prec ) = 0.14028E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0619
  1.0619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1384.29441536
  -Hartree energ DENC   =       -97.31169023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.83257552
  PAW double counting   =      2703.76907170    -2708.99495896
  entropy T*S    EENTRO =        -0.00212135
  eigenvalues    EBANDS =        22.27684930
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.53247916 eV

  energy without entropy =      -65.53035782  energy(sigma->0) =      -65.53141849


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




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


    POTLOK:  cpu time    0.0415: real time    0.0416
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.9407: real time    0.9409
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.0843: real time    0.0844
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.0745: real time    1.0748

 eigenvalue-minimisations  :  1674
 total energy-change (2. order) : 0.1165488E-01  (-0.1893516E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6760302 magnetization 

 Broyden mixing:
  rms(total) = 0.23758E-01    rms(broyden)= 0.23757E-01
  rms(prec ) = 0.35834E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6027
  1.0642  2.1411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1384.29441536
  -Hartree energ DENC   =       -96.99508551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.80451538
  PAW double counting   =      2659.21208996    -2664.42898714
  entropy T*S    EENTRO =        -0.00262023
  eigenvalues    EBANDS =        21.99146839
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.52082429 eV

  energy without entropy =      -65.51820406  energy(sigma->0) =      -65.51951417


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




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


    POTLOK:  cpu time    0.0549: real time    0.0549
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.7783: real time    0.7791
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0476: real time    0.0476
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8857: real time    0.8865

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) : 0.2410516E-04  (-0.4771537E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6760817 magnetization 

 Broyden mixing:
  rms(total) = 0.94243E-02    rms(broyden)= 0.94242E-02
  rms(prec ) = 0.11834E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7103
  0.9641  2.0833  2.0833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1384.29441536
  -Hartree energ DENC   =       -96.93361431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.79875548
  PAW double counting   =      2641.16661989    -2646.38188767
  entropy T*S    EENTRO =        -0.00273871
  eigenvalues    EBANDS =        21.93427029
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.52080018 eV

  energy without entropy =      -65.51806147  energy(sigma->0) =      -65.51943082


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




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


    POTLOK:  cpu time    0.0303: real time    0.0303
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5986: real time    0.5988
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0516: real time    0.0516
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6843: real time    0.6845

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1701428E-04  (-0.3034725E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6760553 magnetization 

 Broyden mixing:
  rms(total) = 0.31314E-02    rms(broyden)= 0.31314E-02
  rms(prec ) = 0.54477E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6313
  2.6211  0.9738  1.3662  1.5641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1384.29441536
  -Hartree energ DENC   =       -96.95908880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.80039082
  PAW double counting   =      2630.70841392    -2635.92484820
  entropy T*S    EENTRO =        -0.00270620
  eigenvalues    EBANDS =        21.95922642
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.52081719 eV

  energy without entropy =      -65.51811099  energy(sigma->0) =      -65.51946409


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




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


    POTLOK:  cpu time    0.0286: real time    0.0286
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6890: real time    0.6891
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0726: real time    0.0726
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.7944: real time    0.7945

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) : 0.1717827E-04  (-0.5078906E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6760869 magnetization 

 Broyden mixing:
  rms(total) = 0.49148E-03    rms(broyden)= 0.49147E-03
  rms(prec ) = 0.85034E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4490
  2.5716  1.6126  1.3884  0.9608  0.7115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1384.29441536
  -Hartree energ DENC   =       -96.94037372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.79870418
  PAW double counting   =      2627.55262221    -2632.76852379
  entropy T*S    EENTRO =        -0.00273433
  eigenvalues    EBANDS =        21.94171059
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.52080002 eV

  energy without entropy =      -65.51806568  energy(sigma->0) =      -65.51943285


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




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


    POTLOK:  cpu time    0.0394: real time    0.0394
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.7904: real time    0.7905
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.8338: real time    0.8339

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) : 0.7219273E-07  (-0.3405813E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6760869 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1384.29441536
  -Hartree energ DENC   =       -96.94064759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.79871581
  PAW double counting   =      2627.80549262    -2633.02141469
  entropy T*S    EENTRO =        -0.00273223
  eigenvalues    EBANDS =        21.94199128
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.52079994 eV

  energy without entropy =      -65.51806771  energy(sigma->0) =      -65.51943383


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.1662       2 -46.1662       3 -46.1662       4 -46.1662       5 -46.1662
       6 -46.1662       7 -46.1662       8 -46.1662
 
 
 
 E-fermi :   9.9638     XC(G=0): -13.1667     alpha+bet :-16.9267

 Fermi energy:         9.9638204149

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2515      2.00000
      2      -6.7184      2.00000
      3      -5.2835      2.00000
      4      -3.1510      2.00000
      5      -2.7602      2.00000
      6      -0.8553      2.00000
      7       0.2479      2.00000
      8       0.8851      2.00000
      9       2.7284      2.00000
     10       3.0262      2.00000
     11       4.0654      2.00000
     12       4.5303      2.00000
     13       5.5308      2.00000
     14       5.9256      2.00000
     15       8.5450      2.00000
     16       9.2669      2.00000
     17       9.5738      2.00000
     18      12.7167      0.00000
     19      13.9534      0.00000
     20      15.4818      0.00000
     21      15.5480      0.00000
     22      16.9504      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.6673      2.00000
      2      -6.9239      2.00000
      3      -5.6403      2.00000
      4      -4.4143      2.00000
      5      -1.5501      2.00000
      6      -1.4664      2.00000
      7       0.4675      2.00000
      8       1.1349      2.00000
      9       1.9636      2.00000
     10       2.1323      2.00000
     11       3.7167      2.00000
     12       4.2361      2.00000
     13       4.2370      2.00000
     14       4.9405      2.00000
     15       5.5477      2.00000
     16       7.0106      2.00000
     17      11.7453      0.00000
     18      12.1290      0.00000
     19      16.5964      0.00000
     20      16.7949      0.00000
     21      18.2568      0.00000
     22      19.1896      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8160      2.00000
      2      -6.6930      2.00000
      3      -5.1312      2.00000
      4      -4.5725      2.00000
      5      -2.3772      2.00000
      6      -1.1974      2.00000
      7       0.4416      2.00000
      8       0.5196      2.00000
      9       1.9572      2.00000
     10       2.8591      2.00000
     11       3.6945      2.00000
     12       4.0411      2.00000
     13       4.4066      2.00000
     14       4.8794      2.00000
     15       5.3379      2.00000
     16       7.4759      2.00000
     17      11.0005      0.00000
     18      13.2156      0.00000
     19      17.1247      0.00000
     20      17.6710      0.00000
     21      18.3050      0.00000
     22      18.5922      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3020      2.00000
      2      -6.5376      2.00000
      3      -5.2288      2.00000
      4      -3.0438      2.00000
      5      -2.9477      2.00000
      6      -0.9046      2.00000
      7       0.5901      2.00000
      8       0.8852      2.00000
      9       2.2282      2.00000
     10       2.2995      2.00000
     11       3.5147      2.00000
     12       4.9642      2.00000
     13       5.8038      2.00000
     14       6.8270      2.00000
     15       8.0063      2.00000
     16       9.1473      2.00000
     17      10.0183      0.44091
     18      13.3325      0.00000
     19      15.2298      0.00000
     20      15.2543      0.00000
     21      15.2910      0.00000
     22      16.3342      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3006      2.00000
      2      -9.0554      2.00000
      3      -5.0708      2.00000
      4      -2.8942      2.00000
      5      -1.3833      2.00000
      6      -0.0466      2.00000
      7       0.8175      2.00000
      8       1.1195      2.00000
      9       1.6250      2.00000
     10       3.2744      2.00000
     11       3.3376      2.00000
     12       4.2508      2.00000
     13       4.8829      2.00000
     14       6.4982      2.00000
     15       7.0070      2.00000
     16       8.4682      2.00000
     17      10.7767      0.00000
     18      13.7330      0.00000
     19      14.5002      0.00000
     20      16.7084      0.00000
     21      16.7796      0.00000
     22      17.0693      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.6772      2.00000
      2      -7.7503      2.00000
      3      -6.2406      2.00000
      4      -5.0946      2.00000
      5      -2.0553      2.00000
      6      -0.2606      2.00000
      7       0.3080      2.00000
      8       1.7610      2.00000
      9       2.2099      2.00000
     10       2.2316      2.00000
     11       2.3919      2.00000
     12       4.4086      2.00000
     13       5.5096      2.00000
     14       5.8171      2.00000
     15       5.9350      2.00000
     16       6.9492      2.00000
     17      11.5692      0.00000
     18      12.7520      0.00000
     19      14.3839      0.00000
     20      17.3789      0.00000
     21      17.8069      0.00000
     22      17.9712      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0015      2.00000
      2      -7.3745      2.00000
      3      -5.7165      2.00000
      4      -5.5872      2.00000
      5      -1.6748      2.00000
      6      -0.3690      2.00000
      7       0.2526      2.00000
      8       1.6332      2.00000
      9       1.7958      2.00000
     10       1.8744      2.00000
     11       1.9829      2.00000
     12       4.6127      2.00000
     13       5.3597      2.00000
     14       6.0459      2.00000
     15       6.7960      2.00000
     16       7.0090      2.00000
     17      11.0470      0.00000
     18      13.3106      0.00000
     19      16.0887      0.00000
     20      16.1579      0.00000
     21      17.2726      0.00000
     22      17.9251      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4095      2.00000
      2      -8.9299      2.00000
      3      -5.1201      2.00000
      4      -2.3472      2.00000
      5      -1.2679      2.00000
      6      -0.1992      2.00000
      7       0.5005      2.00000
      8       0.8885      2.00000
      9       1.2212      2.00000
     10       3.1302      2.00000
     11       3.2854      2.00000
     12       4.1624      2.00000
     13       4.8814      2.00000
     14       6.7065      2.00000
     15       7.7208      2.00000
     16       8.3753      2.00000
     17      10.2774      0.00001
     18      14.8960      0.00000
     19      15.8771      0.00000
     20      16.7765      0.00000
     21      17.2973      0.00000
     22      17.7532      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6193      2.00000
      2      -8.5257      2.00000
      3      -4.2818      2.00000
      4      -3.6208      2.00000
      5      -2.0846      2.00000
      6      -0.7317      2.00000
      7      -0.2195      2.00000
      8       1.5541      2.00000
      9       2.4593      2.00000
     10       3.5447      2.00000
     11       4.0640      2.00000
     12       4.6372      2.00000
     13       5.7305      2.00000
     14       6.2126      2.00000
     15       6.5410      2.00000
     16       8.1068      2.00000
     17      12.1039      0.00000
     18      13.7258      0.00000
     19      15.3700      0.00000
     20      15.8832      0.00000
     21      16.2436      0.00000
     22      16.9200      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1841      2.00000
      2      -6.9001      2.00000
      3      -6.1542      2.00000
      4      -4.9326      2.00000
      5      -2.0990      2.00000
      6      -1.4524      2.00000
      7      -0.3516      2.00000
      8       1.4485      2.00000
      9       1.7249      2.00000
     10       3.2413      2.00000
     11       3.4859      2.00000
     12       4.7137      2.00000
     13       4.7244      2.00000
     14       5.0674      2.00000
     15       6.8996      2.00000
     16       8.1038      2.00000
     17      12.3964      0.00000
     18      14.1578      0.00000
     19      14.2161      0.00000
     20      14.6419      0.00000
     21      16.4028      0.00000
     22      17.3312      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.9786      2.00000
      2      -7.3949      2.00000
      3      -6.5142      2.00000
      4      -4.1598      2.00000
      5      -1.7323      2.00000
      6      -1.1073      2.00000
      7      -0.3817      2.00000
      8       1.0969      2.00000
      9       1.2122      2.00000
     10       3.1985      2.00000
     11       3.2919      2.00000
     12       4.5010      2.00000
     13       4.6208      2.00000
     14       4.9823      2.00000
     15       6.8005      2.00000
     16       9.0755      2.00000
     17      12.4732      0.00000
     18      13.4512      0.00000
     19      13.4615      0.00000
     20      15.7592      0.00000
     21      16.7050      0.00000
     22      17.0737      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5520      2.00000
      2      -8.6923      2.00000
      3      -4.4707      2.00000
      4      -3.3699      2.00000
      5      -1.8122      2.00000
      6      -0.5908      2.00000
      7      -0.0372      2.00000
      8       1.7023      2.00000
      9       2.1669      2.00000
     10       3.7814      2.00000
     11       3.8027      2.00000
     12       4.0752      2.00000
     13       4.8872      2.00000
     14       5.7189      2.00000
     15       7.1187      2.00000
     16       9.1830      2.00000
     17      12.4097      0.00000
     18      12.7086      0.00000
     19      15.4175      0.00000
     20      15.5666      0.00000
     21      15.7145      0.00000
     22      17.2261      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3579      2.00000
      2      -5.9872      2.00000
      3      -4.7818      2.00000
      4      -3.6811      2.00000
      5      -3.4692      2.00000
      6      -1.6589      2.00000
      7      -0.8212      2.00000
      8       2.4589      2.00000
      9       2.7830      2.00000
     10       3.1481      2.00000
     11       4.6153      2.00000
     12       4.9569      2.00000
     13       5.4161      2.00000
     14       6.0839      2.00000
     15       8.0174      2.00000
     16       9.6114      2.00000
     17       9.7441      1.99811
     18      13.7182      0.00000
     19      13.8974      0.00000
     20      15.1084      0.00000
     21      15.9399      0.00000
     22      16.0598      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8357      2.00000
      2      -6.8784      2.00000
      3      -4.4709      2.00000
      4      -3.9464      2.00000
      5      -2.9859      2.00000
      6      -2.5438      2.00000
      7       0.1915      2.00000
      8       1.7063      2.00000
      9       1.8971      2.00000
     10       2.9069      2.00000
     11       3.0837      2.00000
     12       3.6567      2.00000
     13       3.8365      2.00000
     14       6.1097      2.00000
     15       6.1205      2.00000
     16       8.2306      2.00000
     17      11.0119      0.00000
     18      12.8209      0.00000
     19      16.9033      0.00000
     20      16.9897      0.00000
     21      17.3484      0.00000
     22      17.6196      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8071      2.00000
      2      -6.9496      2.00000
      3      -5.0894      2.00000
      4      -3.5776      2.00000
      5      -2.6208      2.00000
      6      -1.9780      2.00000
      7       0.3969      2.00000
      8       1.2069      2.00000
      9       1.2184      2.00000
     10       2.4864      2.00000
     11       2.9929      2.00000
     12       4.2259      2.00000
     13       4.5673      2.00000
     14       5.5011      2.00000
     15       5.5374      2.00000
     16       9.0384      2.00000
     17      11.2311      0.00000
     18      12.5272      0.00000
     19      15.6650      0.00000
     20      16.4390      0.00000
     21      17.1860      0.00000
     22      18.7417      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3494      2.00000
      2      -6.2043      2.00000
      3      -4.6426      2.00000
      4      -3.6627      2.00000
      5      -3.4784      2.00000
      6      -1.5692      2.00000
      7      -0.3098      2.00000
      8       2.2183      2.00000
      9       3.0006      2.00000
     10       3.2694      2.00000
     11       3.7609      2.00000
     12       3.9296      2.00000
     13       6.0481      2.00000
     14       6.6106      2.00000
     15       7.3895      2.00000
     16       9.9106      1.54820
     17      10.7254      0.00000
     18      13.1209      0.00000
     19      13.6695      0.00000
     20      13.8527      0.00000
     21      15.7832      0.00000
     22      17.5907      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0593      2.00000
      2      -8.2946      2.00000
      3      -6.2471      2.00000
      4      -3.0706      2.00000
      5      -2.2684      2.00000
      6      -1.2565      2.00000
      7       0.4143      2.00000
      8       2.0418      2.00000
      9       2.5920      2.00000
     10       3.6840      2.00000
     11       4.5640      2.00000
     12       4.5690      2.00000
     13       5.3148      2.00000
     14       5.8326      2.00000
     15       6.3369      2.00000
     16       7.9235      2.00000
     17      11.5318      0.00000
     18      12.8266      0.00000
     19      14.6473      0.00000
     20      15.7187      0.00000
     21      17.2746      0.00000
     22      17.2767      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4717      2.00000
      2      -6.9851      2.00000
      3      -5.9998      2.00000
      4      -5.6614      2.00000
      5      -1.8760      2.00000
      6      -0.9566      2.00000
      7      -0.6927      2.00000
      8       0.7647      2.00000
      9       0.7853      2.00000
     10       1.8274      2.00000
     11       2.4249      2.00000
     12       3.0952      2.00000
     13       7.1047      2.00000
     14       7.3311      2.00000
     15       7.4611      2.00000
     16       8.0589      2.00000
     17      12.6069      0.00000
     18      13.3623      0.00000
     19      16.5644      0.00000
     20      16.6898      0.00000
     21      16.9494      0.00000
     22      18.1829      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7335      2.00000
      2      -6.8643      2.00000
      3      -5.6453      2.00000
      4      -5.3916      2.00000
      5      -2.5416      2.00000
      6      -0.8677      2.00000
      7      -0.0874      2.00000
      8       0.1486      2.00000
      9       0.6553      2.00000
     10       1.3831      2.00000
     11       2.7012      2.00000
     12       3.2378      2.00000
     13       6.5129      2.00000
     14       6.6417      2.00000
     15       8.2943      2.00000
     16       9.0722      2.00000
     17      12.5996      0.00000
     18      13.6412      0.00000
     19      16.9379      0.00000
     20      16.9917      0.00000
     21      16.9976      0.00000
     22      18.2117      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1503      2.00000
      2      -8.2329      2.00000
      3      -6.0990      2.00000
      4      -3.0928      2.00000
      5      -1.8187      2.00000
      6      -1.6736      2.00000
      7       0.9411      2.00000
      8       1.4101      2.00000
      9       2.5273      2.00000
     10       3.5155      2.00000
     11       3.6256      2.00000
     12       3.9980      2.00000
     13       6.0276      2.00000
     14       6.1977      2.00000
     15       6.3148      2.00000
     16       8.8298      2.00000
     17      11.3958      0.00000
     18      13.6747      0.00000
     19      15.0594      0.00000
     20      15.2674      0.00000
     21      17.0916      0.00000
     22      17.0972      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9658      2.00000
      2      -8.3660      2.00000
      3      -7.8442      2.00000
      4      -4.9032      2.00000
      5      -1.3681      2.00000
      6       1.1843      2.00000
      7       1.3383      2.00000
      8       2.2572      2.00000
      9       2.3132      2.00000
     10       3.2362      2.00000
     11       4.3138      2.00000
     12       4.6771      2.00000
     13       5.4507      2.00000
     14       6.0083      2.00000
     15       6.0860      2.00000
     16       6.7371      2.00000
     17      11.4134      0.00000
     18      12.0786      0.00000
     19      15.5133      0.00000
     20      16.6192      0.00000
     21      16.6916      0.00000
     22      16.9851      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.3368      2.00000
      2      -7.2145      2.00000
      3      -6.6685      2.00000
      4      -5.2840      2.00000
      5      -3.1822      2.00000
      6      -2.6296      2.00000
      7      -2.0720      2.00000
      8      -0.0679      2.00000
      9       3.3028      2.00000
     10       3.9315      2.00000
     11       3.9724      2.00000
     12       4.6259      2.00000
     13       6.7128      2.00000
     14       7.1734      2.00000
     15       8.2321      2.00000
     16       8.4959      2.00000
     17      10.5257      0.00000
     18      12.6299      0.00000
     19      15.7286      0.00000
     20      16.0564      0.00000
     21      16.2265      0.00000
     22      16.2999      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.7792      2.00000
      2      -6.9321      2.00000
      3      -6.7967      2.00000
      4      -4.5874      2.00000
      5      -2.5915      2.00000
      6      -2.5648      2.00000
      7      -2.5010      2.00000
      8      -0.9497      2.00000
      9       3.1290      2.00000
     10       3.2201      2.00000
     11       4.6141      2.00000
     12       4.6790      2.00000
     13       5.8596      2.00000
     14       7.9982      2.00000
     15       8.1575      2.00000
     16       9.3604      2.00000
     17      10.8945      0.00000
     18      12.3489      0.00000
     19      15.8143      0.00000
     20      16.2819      0.00000
     21      16.5318      0.00000
     22      17.0079      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1158      2.00000
      2      -8.2762      2.00000
      3      -7.8495      2.00000
      4      -4.6507      2.00000
      5      -0.9023      2.00000
      6       0.8779      2.00000
      7       1.0178      2.00000
      8       1.8478      2.00000
      9       2.6183      2.00000
     10       2.9353      2.00000
     11       3.7662      2.00000
     12       4.4331      2.00000
     13       5.2241      2.00000
     14       5.6180      2.00000
     15       6.8140      2.00000
     16       7.9420      2.00000
     17      10.7925      0.00000
     18      13.2251      0.00000
     19      15.7433      0.00000
     20      16.5475      0.00000
     21      17.0672      0.00000
     22      17.6504      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7469      2.00000
      2      -7.0683      2.00000
      3      -6.7882      2.00000
      4      -6.6363      2.00000
      5      -0.5032      2.00000
      6      -0.2251      2.00000
      7       0.0259      2.00000
      8       2.7150      2.00000
      9       3.5940      2.00000
     10       4.0503      2.00000
     11       4.0507      2.00000
     12       5.0564      2.00000
     13       5.2681      2.00000
     14       5.6523      2.00000
     15       5.8290      2.00000
     16       7.2076      2.00000
     17      12.7360      0.00000
     18      13.4505      0.00000
     19      14.2669      0.00000
     20      15.3899      0.00000
     21      16.1036      0.00000
     22      16.6472      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3577      2.00000
      2      -6.2104      2.00000
      3      -5.6642      2.00000
      4      -5.4706      2.00000
      5      -3.2719      2.00000
      6      -3.0480      2.00000
      7      -2.1518      2.00000
      8      -1.1446      2.00000
      9       2.8315      2.00000
     10       4.0152      2.00000
     11       4.2784      2.00000
     12       5.8732      2.00000
     13       6.4372      2.00000
     14       6.5528      2.00000
     15       8.9188      2.00000
     16       9.3459      2.00000
     17      12.1408      0.00000
     18      12.7594      0.00000
     19      14.1921      0.00000
     20      14.6924      0.00000
     21      16.3753      0.00000
     22      16.6752      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2496      2.00000
      2      -6.4815      2.00000
      3      -6.0933      2.00000
      4      -5.0960      2.00000
      5      -2.9562      2.00000
      6      -2.7183      2.00000
      7      -2.2314      2.00000
      8      -1.2785      2.00000
      9       2.8392      2.00000
     10       3.6652      2.00000
     11       4.9725      2.00000
     12       5.0392      2.00000
     13       5.6581      2.00000
     14       7.6125      2.00000
     15       8.1110      2.00000
     16      10.3269      0.00000
     17      10.9377      0.00000
     18      13.7511      0.00000
     19      14.2769      0.00000
     20      14.6586      0.00000
     21      16.0289      0.00000
     22      16.9685      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7179      2.00000
      2      -7.2763      2.00000
      3      -6.7147      2.00000
      4      -6.6010      2.00000
      5      -0.5604      2.00000
      6      -0.0097      2.00000
      7       0.7907      2.00000
      8       2.6225      2.00000
      9       2.9505      2.00000
     10       3.7813      2.00000
     11       3.9134      2.00000
     12       4.6208      2.00000
     13       4.8116      2.00000
     14       5.2904      2.00000
     15       6.9899      2.00000
     16       7.7795      2.00000
     17      11.5884      0.00000
     18      14.1055      0.00000
     19      14.3923      0.00000
     20      15.3529      0.00000
     21      16.1702      0.00000
     22      16.2079      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3198      2.00000
      2      -7.9411      2.00000
      3      -4.8298      2.00000
      4      -4.4957      2.00000
      5      -3.4394      2.00000
      6      -1.0285      2.00000
      7       1.3249      2.00000
      8       1.5404      2.00000
      9       2.5451      2.00000
     10       4.3076      2.00000
     11       4.4939      2.00000
     12       4.6877      2.00000
     13       5.1558      2.00000
     14       5.7217      2.00000
     15       6.4607      2.00000
     16       8.1879      2.00000
     17      12.9722      0.00000
     18      14.7362      0.00000
     19      14.8938      0.00000
     20      15.0337      0.00000
     21      15.2629      0.00000
     22      16.1477      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8075      2.00000
      2      -6.6552      2.00000
      3      -6.2210      2.00000
      4      -4.2661      2.00000
      5      -2.4704      2.00000
      6      -1.9370      2.00000
      7      -0.9817      2.00000
      8       0.1087      2.00000
      9       0.6470      2.00000
     10       2.1091      2.00000
     11       2.1330      2.00000
     12       5.0226      2.00000
     13       6.4848      2.00000
     14       6.5062      2.00000
     15       8.4189      2.00000
     16       9.1005      2.00000
     17      13.7214      0.00000
     18      14.1455      0.00000
     19      15.1654      0.00000
     20      15.5022      0.00000
     21      17.5419      0.00000
     22      17.7626      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8863      2.00000
      2      -6.3158      2.00000
      3      -6.2216      2.00000
      4      -4.5775      2.00000
      5      -3.1255      2.00000
      6      -1.7160      2.00000
      7       0.0146      2.00000
      8       0.0985      2.00000
      9       0.7468      2.00000
     10       1.5973      2.00000
     11       2.8903      2.00000
     12       3.9055      2.00000
     13       5.6690      2.00000
     14       7.4154      2.00000
     15       7.6556      2.00000
     16      10.1399      0.01278
     17      13.6789      0.00000
     18      14.1568      0.00000
     19      14.2434      0.00000
     20      15.8974      0.00000
     21      16.9405      0.00000
     22      17.7679      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3514      2.00000
      2      -7.8162      2.00000
      3      -4.9732      2.00000
      4      -4.7132      2.00000
      5      -3.3733      2.00000
      6      -0.3532      2.00000
      7       1.4608      2.00000
      8       1.5445      2.00000
      9       2.1919      2.00000
     10       4.0052      2.00000
     11       4.0712      2.00000
     12       4.5303      2.00000
     13       5.4903      2.00000
     14       5.6211      2.00000
     15       6.3927      2.00000
     16       8.7249      2.00000
     17      13.1532      0.00000
     18      13.3316      0.00000
     19      14.7316      0.00000
     20      15.4659      0.00000
     21      15.7614      0.00000
     22      16.3323      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
  9.476  12.585   0.000  -0.000   0.000  -0.002   0.001  -0.001
 12.585  16.712   0.000  -0.000   0.000  -0.002   0.001  -0.001
  0.000   0.000  -3.705   0.000   0.001   7.261   0.000  -0.001
 -0.000  -0.000   0.000  -3.707  -0.001   0.000   7.266   0.002
  0.000   0.000   0.001  -0.001  -3.706  -0.001   0.002   7.262
 -0.002  -0.002   7.261   0.000  -0.001 -16.327  -0.002   0.000
  0.001   0.001   0.000   7.266   0.002  -0.002 -16.340  -0.005
 -0.001  -0.001  -0.001   0.002   7.262   0.000  -0.005 -16.329
 total augmentation occupancy for first ion, spin component:           1
  6.497  -2.759   0.092  -0.248   0.170   0.013  -0.037   0.027
 -2.759   1.290  -0.054   0.154  -0.111  -0.006   0.019  -0.014
  0.092  -0.054   1.535  -0.066  -0.063   0.120  -0.007  -0.010
 -0.248   0.154  -0.066   1.345   0.006  -0.007   0.105   0.013
  0.170  -0.111  -0.063   0.006   1.497  -0.010   0.012   0.117
  0.013  -0.006   0.120  -0.007  -0.010   0.011  -0.001  -0.001
 -0.037   0.019  -0.007   0.105   0.012  -0.001   0.010   0.002
  0.027  -0.014  -0.010   0.013   0.117  -0.001   0.002   0.011


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


    CHARGE:  cpu time    0.0750: real time    0.0750
    FORLOC:  cpu time    0.0035: real time    0.0036
    FORNL :  cpu time    0.1731: real time    0.1732
    STRESS:  cpu time    0.3875: real time    0.3875
    FORCOR:  cpu time    0.0534: real time    0.0536
    FORHAR:  cpu time    0.0113: real time    0.0113
    MIXING:  cpu time    0.0043: real time    0.0043
    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   110.98991   110.98991   110.98991
  Ewald    -444.86958  -437.14576  -502.28096   -55.73502   -16.56467    71.12349
  Hartree    36.93985    37.18643    22.81398   -12.47342    -0.84675    15.78065
  E(xc)    -119.54472  -119.54908  -119.50068    -0.18333     0.09383     0.51468
  Local     -60.02234   -66.90349     9.83837    63.45533    14.90638   -82.91886
  n-local   -24.08961   -24.72130   -20.68414    -0.00136     0.45754     3.14248
  augment    -2.49314    -2.48574    -2.53361     0.01690     0.00154    -0.03238
  Kinetic   502.41325   510.59522   486.50680     6.90296     0.64359   -39.58909
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.67637     7.96618   -14.85032     1.98206    -1.30854   -31.97901
  in kB     -22.87746   269.44749  -502.29614    67.04087   -44.25998 -1081.65547
  external pressure =      -85.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.140E+02 0.494E+01 -.174E+02   -.140E+02 -.559E+01 0.174E+02   0.105E+01 -.862E-01 -.772E+00   -.200E-02 0.606E-03 -.694E-03
   -.140E+02 -.494E+01 0.174E+02   0.140E+02 0.559E+01 -.174E+02   -.105E+01 0.862E-01 0.772E+00   0.200E-02 -.606E-03 0.694E-03
   0.140E+02 0.494E+01 -.174E+02   -.140E+02 -.559E+01 0.174E+02   0.105E+01 -.862E-01 -.772E+00   -.200E-02 0.606E-03 -.694E-03
   -.140E+02 -.494E+01 0.174E+02   0.140E+02 0.559E+01 -.174E+02   -.105E+01 0.862E-01 0.772E+00   0.200E-02 -.606E-03 0.694E-03
   0.140E+02 0.494E+01 -.174E+02   -.140E+02 -.559E+01 0.174E+02   0.105E+01 -.862E-01 -.772E+00   -.200E-02 0.606E-03 -.694E-03
   -.140E+02 -.494E+01 0.174E+02   0.140E+02 0.559E+01 -.174E+02   -.105E+01 0.862E-01 0.772E+00   0.200E-02 -.606E-03 0.694E-03
   0.140E+02 0.494E+01 -.174E+02   -.140E+02 -.559E+01 0.174E+02   0.105E+01 -.862E-01 -.772E+00   -.200E-02 0.606E-03 -.694E-03
   -.140E+02 -.494E+01 0.174E+02   0.140E+02 0.559E+01 -.174E+02   -.105E+01 0.862E-01 0.772E+00   0.200E-02 -.606E-03 0.694E-03
 -----------------------------------------------------------------------------------------------
   -.115E-11 0.497E-12 -.127E-11   0.711E-14 0.355E-14 -.142E-13   0.000E+00 -.278E-16 -.222E-15   0.847E-14 0.828E-14 -.108E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80041     -1.94802     -0.91902         1.039943     -0.739651     -0.742435
      2.19044     -2.58015     -1.06273        -1.039943      0.739651      0.742435
      2.08167     -0.55550      1.42402         1.039943     -0.739651     -0.742435
      3.47170     -1.18762      1.28032        -1.039943      0.739651      0.742435
      1.63411      0.33700     -1.04403         1.039943     -0.739651     -0.742435
      3.02414     -0.29513     -1.18774        -1.039943      0.739651      0.742435
      3.26572     -1.55276     -0.38090         1.039943     -0.739651     -0.742435
      4.65575     -2.18489     -0.52461        -1.039943      0.739651      0.742435
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.52079994 eV

  energy  without entropy=      -65.51806771  energy(sigma->0) =      -65.51943383
 
 d Force =-0.4424837E-01[-0.296E+00, 0.208E+00]  d Energy =-0.5310881E-01 0.886E-02
 d Force = 0.4342823E+01[ 0.319E+01, 0.550E+01]  d Ewald  = 0.4309482E+01 0.333E-01


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


    POTLOK:  cpu time    0.0491: real time    0.0491


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


 Steepest descent step on ions:
 trial-energy change:    0.053109  1 .order    0.044248   -0.207541    0.296038
  (g-gl).g = 0.208E+00      g.g   = 0.208E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.208E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.38709  (harmonic =   0.41213) maximal distance =0.01350623
 next E    =   -65.613563   (d E  =  -0.03965)


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


    WAVPRE:  cpu time    0.0079: real time    0.0079
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0299: real time    0.0299
     LOOP+:  cpu time    6.7190: real time    6.7212


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


    POTLOK:  cpu time    0.0332: real time    0.0332
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.6215: real time    0.6215
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0517: real time    0.0517
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7104: real time    0.7104

 eigenvalue-minimisations  :  1636
 total energy-change (2. order) :-0.8743939E-01  (-0.9249930E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6837521 magnetization 

 Broyden mixing:
  rms(total) = 0.69672E-01    rms(broyden)= 0.69650E-01
  rms(prec ) = 0.12866E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1381.92853726
  -Hartree energ DENC   =       -98.05103296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.86551522
  PAW double counting   =      2628.05304893    -2633.26899487
  entropy T*S    EENTRO =        -0.00525618
  eigenvalues    EBANDS =        20.53480750
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.60823941 eV

  energy without entropy =      -65.60298323  energy(sigma->0) =      -65.60561132


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




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


    POTLOK:  cpu time    0.0298: real time    0.0298
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6169: real time    0.6169
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0509: real time    0.0509
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7014: real time    0.7014

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.6357602E-02  (-0.1511036E-01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6846654 magnetization 

 Broyden mixing:
  rms(total) = 0.45309E-01    rms(broyden)= 0.45307E-01
  rms(prec ) = 0.84303E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9500
  1.9500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1381.92853726
  -Hartree energ DENC   =       -98.31471545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.88742842
  PAW double counting   =      2643.94178821    -2649.16493131
  entropy T*S    EENTRO =        -0.00534169
  eigenvalues    EBANDS =        20.77750186
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.61459701 eV

  energy without entropy =      -65.60925533  energy(sigma->0) =      -65.61192617


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




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


    POTLOK:  cpu time    0.0293: real time    0.0293
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6241: real time    0.6246
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0569: real time    0.0569
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7142: real time    0.7148

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.4295129E-02  (-0.1323223E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6838135 magnetization 

 Broyden mixing:
  rms(total) = 0.66047E-02    rms(broyden)= 0.66040E-02
  rms(prec ) = 0.14634E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5856
  0.9885  2.1826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1381.92853726
  -Hartree energ DENC   =       -98.77763228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.92623233
  PAW double counting   =      2660.58886846    -2665.82694413
  entropy T*S    EENTRO =        -0.00571113
  eigenvalues    EBANDS =        21.22121192
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.61030188 eV

  energy without entropy =      -65.60459076  energy(sigma->0) =      -65.60744632


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




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


    POTLOK:  cpu time    0.0361: real time    0.0361
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.9609: real time    0.9613
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0749: real time    0.0749
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.0768: real time    1.0772

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2105964E-05  (-0.2029607E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6839244 magnetization 

 Broyden mixing:
  rms(total) = 0.43759E-02    rms(broyden)= 0.43759E-02
  rms(prec ) = 0.61675E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7456
  2.5817  1.3275  1.3275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1381.92853726
  -Hartree energ DENC   =       -98.71107660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.92081263
  PAW double counting   =      2660.14807048    -2665.38352637
  entropy T*S    EENTRO =        -0.00564148
  eigenvalues    EBANDS =        21.15738441
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.61030399 eV

  energy without entropy =      -65.60466251  energy(sigma->0) =      -65.60748325


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




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


    POTLOK:  cpu time    0.0404: real time    0.0404
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.8918: real time    0.8918
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0522: real time    0.0522
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.9890: real time    0.9891

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) : 0.1658161E-05  (-0.3602338E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6839396 magnetization 

 Broyden mixing:
  rms(total) = 0.74050E-03    rms(broyden)= 0.74049E-03
  rms(prec ) = 0.15313E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6084
  2.5277  1.8228  1.1372  0.9459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1381.92853726
  -Hartree energ DENC   =       -98.71580455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.92149013
  PAW double counting   =      2663.19516005    -2668.43011841
  entropy T*S    EENTRO =        -0.00564305
  eigenvalues    EBANDS =        21.16094055
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.61030233 eV

  energy without entropy =      -65.60465928  energy(sigma->0) =      -65.60748080


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




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


    POTLOK:  cpu time    0.0312: real time    0.0312
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.5889: real time    0.5889
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0482: real time    0.0482
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.6722: real time    0.6722

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) : 0.1822097E-05  (-0.4596909E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6839503 magnetization 

 Broyden mixing:
  rms(total) = 0.14855E-03    rms(broyden)= 0.14854E-03
  rms(prec ) = 0.24584E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6345
  2.5132  1.7603  1.7603  1.0042  1.1346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1381.92853726
  -Hartree energ DENC   =       -98.70817307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.92087090
  PAW double counting   =      2663.08150803    -2668.31618488
  entropy T*S    EENTRO =        -0.00563546
  eigenvalues    EBANDS =        21.15364102
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.61030051 eV

  energy without entropy =      -65.60466505  energy(sigma->0) =      -65.60748278


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




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


    POTLOK:  cpu time    0.0299: real time    0.0299
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.4131: real time    0.4135
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4459: real time    0.4462

 eigenvalue-minimisations  :  1004
 total energy-change (2. order) :-0.6474124E-07  (-0.7391176E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6839503 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1381.92853726
  -Hartree energ DENC   =       -98.70823365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.92089026
  PAW double counting   =      2663.06871979    -2668.30337431
  entropy T*S    EENTRO =        -0.00563520
  eigenvalues    EBANDS =        21.15365959
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.61030057 eV

  energy without entropy =      -65.60466537  energy(sigma->0) =      -65.60748297


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.1510       2 -46.1510       3 -46.1510       4 -46.1510       5 -46.1510
       6 -46.1510       7 -46.1510       8 -46.1510
 
 
 
 E-fermi :  10.0018     XC(G=0): -13.1533     alpha+bet :-16.9267

 Fermi energy:        10.0018181670

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2698      2.00000
      2      -6.7431      2.00000
      3      -5.3341      2.00000
      4      -3.2507      2.00000
      5      -2.8237      2.00000
      6      -0.8469      2.00000
      7       0.4707      2.00000
      8       0.8744      2.00000
      9       2.4208      2.00000
     10       2.9686      2.00000
     11       4.0463      2.00000
     12       4.4031      2.00000
     13       5.6726      2.00000
     14       5.7607      2.00000
     15       8.6350      2.00000
     16       9.4777      2.00000
     17       9.5131      2.00000
     18      12.9193      0.00000
     19      14.0784      0.00000
     20      15.2001      0.00000
     21      15.4871      0.00000
     22      17.0496      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.6900      2.00000
      2      -6.9606      2.00000
      3      -5.6656      2.00000
      4      -4.5367      2.00000
      5      -1.6140      2.00000
      6      -1.2674      2.00000
      7       0.3523      2.00000
      8       0.9940      2.00000
      9       2.0199      2.00000
     10       2.2352      2.00000
     11       3.6597      2.00000
     12       4.1862      2.00000
     13       4.4151      2.00000
     14       4.6870      2.00000
     15       5.3225      2.00000
     16       7.0938      2.00000
     17      11.7276      0.00000
     18      12.4321      0.00000
     19      16.6126      0.00000
     20      16.7179      0.00000
     21      18.3583      0.00000
     22      18.9828      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8372      2.00000
      2      -6.7236      2.00000
      3      -5.2119      2.00000
      4      -4.5973      2.00000
      5      -2.3804      2.00000
      6      -1.2879      2.00000
      7       0.3576      2.00000
      8       0.6201      2.00000
      9       1.9906      2.00000
     10       2.5623      2.00000
     11       3.8294      2.00000
     12       3.9478      2.00000
     13       4.5243      2.00000
     14       5.1452      2.00000
     15       5.2251      2.00000
     16       7.2894      2.00000
     17      11.2541      0.00000
     18      12.8873      0.00000
     19      17.1416      0.00000
     20      17.4422      0.00000
     21      18.0113      0.00000
     22      18.5625      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3194      2.00000
      2      -6.5719      2.00000
      3      -5.2597      2.00000
      4      -3.0958      2.00000
      5      -2.9871      2.00000
      6      -0.9896      2.00000
      7       0.5883      2.00000
      8       0.6861      2.00000
      9       2.2394      2.00000
     10       2.3685      2.00000
     11       3.6355      2.00000
     12       4.9657      2.00000
     13       5.6395      2.00000
     14       6.6839      2.00000
     15       8.4217      2.00000
     16       9.3692      2.00000
     17       9.8422      1.97604
     18      13.0508      0.00000
     19      14.9306      0.00000
     20      15.1962      0.00000
     21      15.3557      0.00000
     22      16.2170      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3226      2.00000
      2      -9.0761      2.00000
      3      -5.1282      2.00000
      4      -3.0280      2.00000
      5      -1.2816      2.00000
      6       0.1250      2.00000
      7       0.7545      2.00000
      8       1.1092      2.00000
      9       1.3844      2.00000
     10       3.1325      2.00000
     11       3.2379      2.00000
     12       4.2418      2.00000
     13       4.7167      2.00000
     14       6.6827      2.00000
     15       7.1602      2.00000
     16       8.3399      2.00000
     17      10.9214      0.00000
     18      13.8560      0.00000
     19      14.7651      0.00000
     20      16.6171      0.00000
     21      16.7937      0.00000
     22      17.1643      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7055      2.00000
      2      -7.7724      2.00000
      3      -6.2814      2.00000
      4      -5.2054      2.00000
      5      -1.8874      2.00000
      6      -0.2486      2.00000
      7       0.3543      2.00000
      8       1.6201      2.00000
      9       2.0682      2.00000
     10       2.0975      2.00000
     11       2.2363      2.00000
     12       4.4823      2.00000
     13       5.4696      2.00000
     14       5.7718      2.00000
     15       6.1668      2.00000
     16       6.8528      2.00000
     17      11.8411      0.00000
     18      12.4962      0.00000
     19      14.5662      0.00000
     20      17.0365      0.00000
     21      17.7553      0.00000
     22      17.8334      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0245      2.00000
      2      -7.4175      2.00000
      3      -5.7539      2.00000
      4      -5.6145      2.00000
      5      -1.6953      2.00000
      6      -0.3419      2.00000
      7       0.0887      2.00000
      8       1.5226      2.00000
      9       1.7350      2.00000
     10       1.9557      2.00000
     11       1.9854      2.00000
     12       4.7586      2.00000
     13       5.2764      2.00000
     14       6.1384      2.00000
     15       6.7679      2.00000
     16       6.8994      2.00000
     17      11.3674      0.00000
     18      12.9311      0.00000
     19      15.6437      0.00000
     20      16.2167      0.00000
     21      17.1891      0.00000
     22      18.0738      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4292      2.00000
      2      -8.9551      2.00000
      3      -5.1491      2.00000
      4      -2.3389      2.00000
      5      -1.4674      2.00000
      6      -0.3102      2.00000
      7       0.4249      2.00000
      8       0.9677      2.00000
      9       1.2830      2.00000
     10       3.0684      2.00000
     11       3.1561      2.00000
     12       4.2920      2.00000
     13       4.8382      2.00000
     14       6.9959      2.00000
     15       7.5771      2.00000
     16       8.2264      2.00000
     17      10.5337      0.00000
     18      14.7100      0.00000
     19      15.7739      0.00000
     20      16.3792      0.00000
     21      17.4254      0.00000
     22      17.6835      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6369      2.00000
      2      -8.5532      2.00000
      3      -4.3655      2.00000
      4      -3.7226      2.00000
      5      -2.0367      2.00000
      6      -0.5656      2.00000
      7      -0.3068      2.00000
      8       1.5252      2.00000
      9       2.1972      2.00000
     10       3.5602      2.00000
     11       4.0644      2.00000
     12       4.6186      2.00000
     13       5.8124      2.00000
     14       5.9112      2.00000
     15       6.4693      2.00000
     16       8.3730      2.00000
     17      12.3370      0.00000
     18      13.7265      0.00000
     19      15.2908      0.00000
     20      15.7662      0.00000
     21      16.2881      0.00000
     22      16.9480      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2034      2.00000
      2      -6.9348      2.00000
      3      -6.2206      2.00000
      4      -5.0030      2.00000
      5      -2.0671      2.00000
      6      -1.3381      2.00000
      7      -0.4798      2.00000
      8       1.4736      2.00000
      9       1.7328      2.00000
     10       3.2812      2.00000
     11       3.3438      2.00000
     12       4.4316      2.00000
     13       4.7281      2.00000
     14       5.0657      2.00000
     15       6.7961      2.00000
     16       8.3754      2.00000
     17      12.6742      0.00000
     18      13.8736      0.00000
     19      14.2909      0.00000
     20      14.3003      0.00000
     21      16.1120      0.00000
     22      17.7639      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0079      2.00000
      2      -7.4248      2.00000
      3      -6.5389      2.00000
      4      -4.1808      2.00000
      5      -1.9166      2.00000
      6      -1.1249      2.00000
      7      -0.4526      2.00000
      8       1.1536      2.00000
      9       1.3245      2.00000
     10       3.1745      2.00000
     11       3.4243      2.00000
     12       4.4404      2.00000
     13       4.5782      2.00000
     14       4.8220      2.00000
     15       6.8638      2.00000
     16       8.9181      2.00000
     17      12.6796      0.00000
     18      13.2924      0.00000
     19      13.6192      0.00000
     20      15.5054      0.00000
     21      16.4735      0.00000
     22      17.5356      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5718      2.00000
      2      -8.7169      2.00000
      3      -4.4997      2.00000
      4      -3.3870      2.00000
      5      -1.9533      2.00000
      6      -0.6640      2.00000
      7      -0.1251      2.00000
      8       1.7784      2.00000
      9       2.2514      2.00000
     10       3.6543      2.00000
     11       3.7115      2.00000
     12       4.0071      2.00000
     13       5.0738      2.00000
     14       5.8629      2.00000
     15       6.9738      2.00000
     16       9.0277      2.00000
     17      12.5165      0.00000
     18      12.9916      0.00000
     19      15.2980      0.00000
     20      15.5884      0.00000
     21      15.6847      0.00000
     22      17.1502      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3747      2.00000
      2      -6.0151      2.00000
      3      -4.8397      2.00000
      4      -3.7455      2.00000
      5      -3.5826      2.00000
      6      -1.6605      2.00000
      7      -0.6455      2.00000
      8       2.4919      2.00000
      9       2.7601      2.00000
     10       2.8450      2.00000
     11       4.5990      2.00000
     12       4.8760      2.00000
     13       5.5024      2.00000
     14       6.0940      2.00000
     15       7.6284      2.00000
     16       9.9801      1.24161
     17      10.0350      0.63846
     18      13.4957      0.00000
     19      13.8245      0.00000
     20      15.2023      0.00000
     21      15.6651      0.00000
     22      15.9357      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8553      2.00000
      2      -6.9222      2.00000
      3      -4.4767      2.00000
      4      -4.0980      2.00000
      5      -3.1131      2.00000
      6      -2.4312      2.00000
      7       0.3009      2.00000
      8       1.8057      2.00000
      9       1.8319      2.00000
     10       2.7764      2.00000
     11       3.1077      2.00000
     12       3.7840      2.00000
     13       3.7952      2.00000
     14       5.7461      2.00000
     15       5.8664      2.00000
     16       8.5023      2.00000
     17      11.1950      0.00000
     18      12.7580      0.00000
     19      16.7565      0.00000
     20      17.0640      0.00000
     21      17.1184      0.00000
     22      17.7087      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8302      2.00000
      2      -6.9753      2.00000
      3      -5.1479      2.00000
      4      -3.5403      2.00000
      5      -2.6680      2.00000
      6      -2.2343      2.00000
      7       0.3780      2.00000
      8       1.2790      2.00000
      9       1.3686      2.00000
     10       2.5628      2.00000
     11       3.0731      2.00000
     12       3.9780      2.00000
     13       4.4392      2.00000
     14       5.5160      2.00000
     15       5.6518      2.00000
     16       8.7995      2.00000
     17      11.3061      0.00000
     18      12.5906      0.00000
     19      15.8032      0.00000
     20      16.2684      0.00000
     21      17.2573      0.00000
     22      18.6993      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3668      2.00000
      2      -6.2363      2.00000
      3      -4.6754      2.00000
      4      -3.6946      2.00000
      5      -3.5359      2.00000
      6      -1.6605      2.00000
      7      -0.3833      2.00000
      8       2.2381      2.00000
      9       2.9269      2.00000
     10       3.3128      2.00000
     11       3.8937      2.00000
     12       3.8965      2.00000
     13       5.9335      2.00000
     14       6.4684      2.00000
     15       7.6238      2.00000
     16      10.0718      0.32263
     17      10.4755      0.00000
     18      13.1218      0.00000
     19      13.8133      0.00000
     20      13.8226      0.00000
     21      15.5118      0.00000
     22      17.1325      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0808      2.00000
      2      -8.3225      2.00000
      3      -6.2698      2.00000
      4      -3.3090      2.00000
      5      -2.0967      2.00000
      6      -1.3139      2.00000
      7       0.5320      2.00000
      8       1.8916      2.00000
      9       2.8209      2.00000
     10       3.4534      2.00000
     11       4.3378      2.00000
     12       4.3792      2.00000
     13       5.4700      2.00000
     14       5.7301      2.00000
     15       6.1472      2.00000
     16       8.2211      2.00000
     17      11.7476      0.00000
     18      13.0841      0.00000
     19      14.7909      0.00000
     20      15.3231      0.00000
     21      16.8927      0.00000
     22      17.3374      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.4959      2.00000
      2      -7.0394      2.00000
      3      -6.0677      2.00000
      4      -5.6766      2.00000
      5      -1.9024      2.00000
      6      -0.8621      2.00000
      7      -0.5263      2.00000
      8       0.5526      2.00000
      9       0.8311      2.00000
     10       1.7336      2.00000
     11       2.2674      2.00000
     12       2.9522      2.00000
     13       7.1861      2.00000
     14       7.2445      2.00000
     15       7.3284      2.00000
     16       8.3060      2.00000
     17      12.8083      0.00000
     18      13.3589      0.00000
     19      16.5588      0.00000
     20      16.6999      0.00000
     21      16.9097      0.00000
     22      17.8736      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7623      2.00000
      2      -6.8848      2.00000
      3      -5.6606      2.00000
      4      -5.5163      2.00000
      5      -2.3624      2.00000
      6      -0.9130      2.00000
      7      -0.3181      2.00000
      8       0.1245      2.00000
      9       0.6423      2.00000
     10       1.3968      2.00000
     11       2.4537      2.00000
     12       3.3683      2.00000
     13       6.6957      2.00000
     14       6.9035      2.00000
     15       8.1186      2.00000
     16       8.8810      2.00000
     17      12.7671      0.00000
     18      13.4653      0.00000
     19      16.6034      0.00000
     20      16.9204      0.00000
     21      17.0582      0.00000
     22      18.0749      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1714      2.00000
      2      -8.2555      2.00000
      3      -6.1436      2.00000
      4      -3.0161      2.00000
      5      -2.0543      2.00000
      6      -1.7154      2.00000
      7       0.8441      2.00000
      8       1.5360      2.00000
      9       2.4207      2.00000
     10       3.4348      2.00000
     11       3.7700      2.00000
     12       3.8876      2.00000
     13       6.1373      2.00000
     14       6.3006      2.00000
     15       6.3342      2.00000
     16       8.5791      2.00000
     17      11.5756      0.00000
     18      13.5157      0.00000
     19      14.9255      0.00000
     20      15.4542      0.00000
     21      16.6516      0.00000
     22      17.2476      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9921      2.00000
      2      -8.3858      2.00000
      3      -7.8745      2.00000
      4      -4.9673      2.00000
      5      -1.3817      2.00000
      6       1.3001      2.00000
      7       1.3975      2.00000
      8       2.1386      2.00000
      9       2.4183      2.00000
     10       2.9060      2.00000
     11       4.1788      2.00000
     12       4.4445      2.00000
     13       5.3600      2.00000
     14       5.8956      2.00000
     15       6.2912      2.00000
     16       6.9069      2.00000
     17      11.5677      0.00000
     18      12.3136      0.00000
     19      15.6170      0.00000
     20      16.4216      0.00000
     21      16.4621      0.00000
     22      16.9993      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.3638      2.00000
      2      -7.2332      2.00000
      3      -6.7449      2.00000
      4      -5.3861      2.00000
      5      -3.1079      2.00000
      6      -2.4985      2.00000
      7      -2.0866      2.00000
      8      -0.2372      2.00000
      9       3.4998      2.00000
     10       3.6172      2.00000
     11       3.9092      2.00000
     12       4.5034      2.00000
     13       6.4977      2.00000
     14       7.3288      2.00000
     15       8.3604      2.00000
     16       8.5361      2.00000
     17      10.7924      0.00000
     18      12.4363      0.00000
     19      15.6626      0.00000
     20      15.9910      0.00000
     21      16.1544      0.00000
     22      16.4018      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.8139      2.00000
      2      -6.9990      2.00000
      3      -6.8149      2.00000
      4      -4.5414      2.00000
      5      -2.8271      2.00000
      6      -2.5924      2.00000
      7      -2.3924      2.00000
      8      -0.9577      2.00000
      9       3.1103      2.00000
     10       3.1423      2.00000
     11       4.3758      2.00000
     12       4.8903      2.00000
     13       5.9879      2.00000
     14       7.9513      2.00000
     15       8.2505      2.00000
     16       9.1796      2.00000
     17      11.1413      0.00000
     18      12.0574      0.00000
     19      16.0192      0.00000
     20      16.0877      0.00000
     21      16.1713      0.00000
     22      16.9485      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1411      2.00000
      2      -8.3039      2.00000
      3      -7.8702      2.00000
      4      -4.6723      2.00000
      5      -1.0757      2.00000
      6       0.8632      2.00000
      7       0.9803      2.00000
      8       1.7431      2.00000
      9       2.5630      2.00000
     10       3.0337      2.00000
     11       3.8711      2.00000
     12       4.2915      2.00000
     13       5.5077      2.00000
     14       5.6775      2.00000
     15       6.6204      2.00000
     16       7.7225      2.00000
     17      11.0247      0.00000
     18      13.1602      0.00000
     19      15.7664      0.00000
     20      16.2450      0.00000
     21      16.8734      0.00000
     22      17.5805      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7648      2.00000
      2      -7.0991      2.00000
      3      -6.8270      2.00000
      4      -6.6781      2.00000
      5      -0.6172      2.00000
      6      -0.1427      2.00000
      7      -0.0015      2.00000
      8       2.7441      2.00000
      9       3.6520      2.00000
     10       3.9427      2.00000
     11       4.1927      2.00000
     12       4.7981      2.00000
     13       5.1038      2.00000
     14       5.4025      2.00000
     15       5.7986      2.00000
     16       7.5050      2.00000
     17      12.7023      0.00000
     18      13.6304      0.00000
     19      14.2646      0.00000
     20      15.4028      0.00000
     21      16.1564      0.00000
     22      16.5877      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3762      2.00000
      2      -6.3151      2.00000
      3      -5.7465      2.00000
      4      -5.4785      2.00000
      5      -3.1189      2.00000
      6      -2.9940      2.00000
      7      -2.3263      2.00000
      8      -1.1601      2.00000
      9       2.7694      2.00000
     10       4.2482      2.00000
     11       4.2688      2.00000
     12       5.4702      2.00000
     13       6.2050      2.00000
     14       6.7029      2.00000
     15       8.7168      2.00000
     16       9.7007      1.99998
     17      12.3246      0.00000
     18      12.4654      0.00000
     19      14.1021      0.00000
     20      14.9170      0.00000
     21      16.3640      0.00000
     22      16.6291      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2892      2.00000
      2      -6.4988      2.00000
      3      -6.1538      2.00000
      4      -5.0871      2.00000
      5      -2.9833      2.00000
      6      -2.7084      2.00000
      7      -2.4378      2.00000
      8      -1.1890      2.00000
      9       3.0263      2.00000
     10       3.6102      2.00000
     11       4.6946      2.00000
     12       4.9517      2.00000
     13       5.7682      2.00000
     14       7.4294      2.00000
     15       8.4033      2.00000
     16      10.1368      0.05620
     17      11.1809      0.00000
     18      13.6188      0.00000
     19      14.3678      0.00000
     20      14.3791      0.00000
     21      16.1116      0.00000
     22      16.8244      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7394      2.00000
      2      -7.3102      2.00000
      3      -6.7361      2.00000
      4      -6.6314      2.00000
      5      -0.6525      2.00000
      6      -0.0353      2.00000
      7       0.5863      2.00000
      8       2.6683      2.00000
      9       3.1509      2.00000
     10       3.5969      2.00000
     11       3.9024      2.00000
     12       4.7629      2.00000
     13       4.8614      2.00000
     14       5.3580      2.00000
     15       6.7918      2.00000
     16       7.5440      2.00000
     17      11.8682      0.00000
     18      14.2174      0.00000
     19      14.3389      0.00000
     20      15.1642      0.00000
     21      16.0526      0.00000
     22      16.3592      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3384      2.00000
      2      -7.9717      2.00000
      3      -4.9069      2.00000
      4      -4.4762      2.00000
      5      -3.5691      2.00000
      6      -0.9401      2.00000
      7       1.3752      2.00000
      8       1.5240      2.00000
      9       2.4344      2.00000
     10       4.3340      2.00000
     11       4.4500      2.00000
     12       4.6229      2.00000
     13       5.2932      2.00000
     14       5.5431      2.00000
     15       6.0228      2.00000
     16       8.5291      2.00000
     17      13.1878      0.00000
     18      14.6059      0.00000
     19      14.8160      0.00000
     20      15.1553      0.00000
     21      15.4105      0.00000
     22      15.9476      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8280      2.00000
      2      -6.7084      2.00000
      3      -6.3000      2.00000
      4      -4.1955      2.00000
      5      -2.7337      2.00000
      6      -1.7893      2.00000
      7      -0.9307      2.00000
      8       0.0825      2.00000
      9       0.6256      2.00000
     10       2.0826      2.00000
     11       2.2253      2.00000
     12       4.6686      2.00000
     13       6.3113      2.00000
     14       6.6782      2.00000
     15       8.1682      2.00000
     16       9.4611      2.00000
     17      13.7820      0.00000
     18      14.2297      0.00000
     19      15.2544      0.00000
     20      15.3528      0.00000
     21      17.5103      0.00000
     22      17.5240      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9165      2.00000
      2      -6.3361      2.00000
      3      -6.2400      2.00000
      4      -4.7503      2.00000
      5      -2.9939      2.00000
      6      -1.7533      2.00000
      7      -0.1461      2.00000
      8       0.1142      2.00000
      9       0.8618      2.00000
     10       1.5948      2.00000
     11       2.6317      2.00000
     12       3.8711      2.00000
     13       5.8692      2.00000
     14       7.4855      2.00000
     15       7.6797      2.00000
     16       9.9178      1.76507
     17      13.7360      0.00000
     18      14.1568      0.00000
     19      14.3365      0.00000
     20      15.9080      0.00000
     21      16.7771      0.00000
     22      17.5427      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3711      2.00000
      2      -7.8426      2.00000
      3      -4.9950      2.00000
      4      -4.7816      2.00000
      5      -3.4029      2.00000
      6      -0.3683      2.00000
      7       1.2166      2.00000
      8       1.6872      2.00000
      9       1.9729      2.00000
     10       4.0808      2.00000
     11       4.1865      2.00000
     12       4.5831      2.00000
     13       5.6121      2.00000
     14       5.6794      2.00000
     15       6.2090      2.00000
     16       8.4866      2.00000
     17      13.2713      0.00000
     18      13.5860      0.00000
     19      14.7615      0.00000
     20      15.5210      0.00000
     21      15.6367      0.00000
     22      15.9298      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
  9.476  12.585   0.000  -0.000   0.000  -0.001   0.001  -0.002
 12.585  16.712   0.000  -0.000   0.000  -0.001   0.001  -0.002
  0.000   0.000  -3.704   0.000   0.001   7.259   0.000  -0.001
 -0.000  -0.000   0.000  -3.705  -0.001   0.000   7.262   0.003
  0.000   0.000   0.001  -0.001  -3.705  -0.001   0.003   7.260
 -0.001  -0.001   7.259   0.000  -0.001 -16.322  -0.001  -0.000
  0.001   0.001   0.000   7.262   0.003  -0.001 -16.331  -0.006
 -0.002  -0.002  -0.001   0.003   7.260  -0.000  -0.006 -16.324
 total augmentation occupancy for first ion, spin component:           1
  6.570  -2.798   0.058  -0.217   0.247   0.008  -0.032   0.038
 -2.798   1.307  -0.037   0.134  -0.151  -0.004   0.016  -0.019
  0.058  -0.037   1.518  -0.054  -0.099   0.118  -0.006  -0.015
 -0.217   0.134  -0.054   1.355  -0.012  -0.006   0.105   0.011
  0.247  -0.151  -0.099  -0.012   1.530  -0.015   0.011   0.121
  0.008  -0.004   0.118  -0.006  -0.015   0.011  -0.001  -0.002
 -0.032   0.016  -0.006   0.105   0.011  -0.001   0.010   0.001
  0.038  -0.019  -0.015   0.011   0.121  -0.002   0.001   0.012


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


    CHARGE:  cpu time    0.0487: real time    0.0489
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1202: real time    0.1202
    STRESS:  cpu time    0.2578: real time    0.2578
    FORCOR:  cpu time    0.0276: real time    0.0276
    FORHAR:  cpu time    0.0073: real time    0.0073
    MIXING:  cpu time    0.0010: real time    0.0010
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -429.37937  -447.89720  -504.65397   -77.63727   -13.62042    64.81035
  Hartree    39.19422    35.91361    23.60043   -16.19345    -0.48033    14.91993
  E(xc)    -119.66499  -119.71925  -119.66324    -0.24496     0.09345     0.51422
  Local     -74.74657   -55.71532     9.84646    86.80439    11.71111   -76.28730
  n-local   -24.65050   -24.89083   -21.55757     0.11161     0.19367     3.47235
  augment    -2.54691    -2.52525    -2.55662     0.02332     0.00379    -0.03620
  Kinetic   502.05938   512.01874   488.92627     8.47412     1.15562   -40.83172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.25517     8.17440   -15.06833     1.33775    -0.94310   -33.43837
  in kB      42.45476   276.49039  -509.66985    45.24787   -31.89932 -1131.01655
  external pressure =      -63.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.179E+02 0.329E+01 -.153E+02   -.184E+02 -.363E+01 0.155E+02   0.569E+00 0.817E-01 -.529E+00   0.481E-04 0.609E-05 0.111E-04
   -.179E+02 -.329E+01 0.153E+02   0.184E+02 0.363E+01 -.155E+02   -.569E+00 -.817E-01 0.529E+00   -.481E-04 -.609E-05 -.111E-04
   0.179E+02 0.329E+01 -.153E+02   -.184E+02 -.363E+01 0.155E+02   0.569E+00 0.817E-01 -.529E+00   0.481E-04 0.609E-05 0.111E-04
   -.179E+02 -.329E+01 0.153E+02   0.184E+02 0.363E+01 -.155E+02   -.569E+00 -.817E-01 0.529E+00   -.481E-04 -.609E-05 -.111E-04
   0.179E+02 0.329E+01 -.153E+02   -.184E+02 -.363E+01 0.155E+02   0.569E+00 0.817E-01 -.529E+00   0.481E-04 0.609E-05 0.111E-04
   -.179E+02 -.329E+01 0.153E+02   0.184E+02 0.363E+01 -.155E+02   -.569E+00 -.817E-01 0.529E+00   -.481E-04 -.609E-05 -.111E-04
   0.179E+02 0.329E+01 -.153E+02   -.184E+02 -.363E+01 0.155E+02   0.569E+00 0.817E-01 -.529E+00   0.481E-04 0.609E-05 0.111E-04
   -.179E+02 -.329E+01 0.153E+02   0.184E+02 0.363E+01 -.155E+02   -.569E+00 -.817E-01 0.529E+00   -.481E-04 -.609E-05 -.111E-04
 -----------------------------------------------------------------------------------------------
   -.904E-12 -.158E-11 -.295E-11   -.355E-14 0.577E-14 0.107E-13   -.111E-15 0.416E-16 0.000E+00   0.124E-14 0.832E-14 -.686E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.82180     -1.95083     -0.91681         0.042073     -0.254507     -0.359596
      2.16905     -2.57733     -1.06494        -0.042073      0.254507      0.359596
      2.10305     -0.55831      1.42623         0.042073     -0.254507     -0.359596
      3.45031     -1.18481      1.27811        -0.042073      0.254507      0.359596
      1.65550      0.33418     -1.04182         0.042073     -0.254507     -0.359596
      3.00275     -0.29232     -1.18995        -0.042073      0.254507      0.359596
      3.28711     -1.55558     -0.37869         0.042073     -0.254507     -0.359596
      4.63437     -2.18208     -0.52682        -0.042073      0.254507      0.359596
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.61030057 eV

  energy  without entropy=      -65.60466537  energy(sigma->0) =      -65.60748297
 
 d Force = 0.9400795E-01[ 0.657E-02, 0.181E+00]  d Energy = 0.8950063E-01 0.451E-02
 d Force =-0.2373471E+01[-0.279E+01,-0.195E+01]  d Ewald  =-0.2365878E+01-0.759E-02


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


    POTLOK:  cpu time    0.0296: real time    0.0296


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




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


    WAVPRE:  cpu time    0.0062: real time    0.0062
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0225: real time    0.0225
     LOOP+:  cpu time    5.8379: real time    5.8394


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


    POTLOK:  cpu time    0.0280: real time    0.0280
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6855: real time    0.6867
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0673: real time    0.0673
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.7848: real time    0.7860

 eigenvalue-minimisations  :  1498
 total energy-change (2. order) :-0.6450330E-01  (-0.8785053E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6803161 magnetization 

 Broyden mixing:
  rms(total) = 0.61018E-01    rms(broyden)= 0.60999E-01
  rms(prec ) = 0.11490E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1381.46630009
  -Hartree energ DENC   =       -98.89095827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.93289540
  PAW double counting   =      2663.07389490    -2668.30853486
  entropy T*S    EENTRO =        -0.00311692
  eigenvalues    EBANDS =        20.79510583
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.67480380 eV

  energy without entropy =      -65.67168689  energy(sigma->0) =      -65.67324535


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




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


    POTLOK:  cpu time    0.0387: real time    0.0387
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.8649: real time    0.8649
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0699: real time    0.0699
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.9786: real time    0.9786

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6744895E-02  (-0.1332108E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6812219 magnetization 

 Broyden mixing:
  rms(total) = 0.38643E-01    rms(broyden)= 0.38642E-01
  rms(prec ) = 0.72352E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8267
  1.8267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1381.46630009
  -Hartree energ DENC   =       -98.76374411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.92171132
  PAW double counting   =      2671.48892255    -2676.71853607
  entropy T*S    EENTRO =        -0.00323431
  eigenvalues    EBANDS =        20.66742181
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.68154870 eV

  energy without entropy =      -65.67831439  energy(sigma->0) =      -65.67993154


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




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


    POTLOK:  cpu time    0.0404: real time    0.0404
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.7708: real time    0.7710
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0502: real time    0.0502
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8663: real time    0.8664

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) : 0.2920314E-02  (-0.9207585E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6813545 magnetization 

 Broyden mixing:
  rms(total) = 0.50109E-02    rms(broyden)= 0.50102E-02
  rms(prec ) = 0.94644E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6139
  1.0185  2.2093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1381.46630009
  -Hartree energ DENC   =       -98.71089616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.91675938
  PAW double counting   =      2667.40954392    -2672.64001401
  entropy T*S    EENTRO =        -0.00336996
  eigenvalues    EBANDS =        20.62343832
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.67862839 eV

  energy without entropy =      -65.67525843  energy(sigma->0) =      -65.67694341


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




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


    POTLOK:  cpu time    0.0292: real time    0.0292
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6157: real time    0.6158
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0496: real time    0.0496
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6981: real time    0.6983

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) :-0.7186111E-04  (-0.1229760E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6813365 magnetization 

 Broyden mixing:
  rms(total) = 0.39058E-02    rms(broyden)= 0.39058E-02
  rms(prec ) = 0.58424E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5382
  2.2276  1.1031  1.2837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1381.46630009
  -Hartree energ DENC   =       -98.71598534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.91718253
  PAW double counting   =      2667.07139753    -2672.30210786
  entropy T*S    EENTRO =        -0.00335894
  eigenvalues    EBANDS =        20.62826172
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.67870025 eV

  energy without entropy =      -65.67534130  energy(sigma->0) =      -65.67702078


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




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


    POTLOK:  cpu time    0.0292: real time    0.0292
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6267: real time    0.6268
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.7152: real time    0.7152

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2422732E-05  (-0.2209227E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6813254 magnetization 

 Broyden mixing:
  rms(total) = 0.78478E-03    rms(broyden)= 0.78477E-03
  rms(prec ) = 0.11493E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6392
  2.5583  1.9342  1.0427  1.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1381.46630009
  -Hartree energ DENC   =       -98.71909092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.91740867
  PAW double counting   =      2665.56554614    -2670.79665874
  entropy T*S    EENTRO =        -0.00335418
  eigenvalues    EBANDS =        20.63154108
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.67869782 eV

  energy without entropy =      -65.67534365  energy(sigma->0) =      -65.67702074


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




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


    POTLOK:  cpu time    0.0515: real time    0.0516
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.6512: real time    0.6513
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7066: real time    0.7068

 eigenvalue-minimisations  :  1404
 total energy-change (2. order) :-0.7113006E-06  (-0.2685278E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6813254 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1381.46630009
  -Hartree energ DENC   =       -98.71828350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.91732923
  PAW double counting   =      2665.18413591    -2670.41530421
  entropy T*S    EENTRO =        -0.00335410
  eigenvalues    EBANDS =        20.63086801
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.67869854 eV

  energy without entropy =      -65.67534444  energy(sigma->0) =      -65.67702149


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.1686       2 -46.1686       3 -46.1686       4 -46.1686       5 -46.1686
       6 -46.1686       7 -46.1686       8 -46.1686
 
 
 
 E-fermi :  10.1212     XC(G=0): -13.1562     alpha+bet :-16.9267

 Fermi energy:        10.1211713755

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2803      2.00000
      2      -6.7639      2.00000
      3      -5.3338      2.00000
      4      -3.2409      2.00000
      5      -2.8175      2.00000
      6      -0.9152      2.00000
      7       0.1724      2.00000
      8       0.9800      2.00000
      9       2.5762      2.00000
     10       2.8124      2.00000
     11       4.2299      2.00000
     12       4.5500      2.00000
     13       5.4636      2.00000
     14       5.7547      2.00000
     15       8.5273      2.00000
     16       9.4190      2.00000
     17       9.5945      2.00000
     18      12.6579      0.00000
     19      14.0240      0.00000
     20      15.4798      0.00000
     21      15.5430      0.00000
     22      17.0247      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7022      2.00000
      2      -6.9691      2.00000
      3      -5.7165      2.00000
      4      -4.4595      2.00000
      5      -1.5442      2.00000
      6      -1.5239      2.00000
      7       0.2876      2.00000
      8       1.1230      2.00000
      9       1.9467      2.00000
     10       2.1336      2.00000
     11       3.8873      2.00000
     12       4.1158      2.00000
     13       4.1739      2.00000
     14       4.8136      2.00000
     15       5.4722      2.00000
     16       6.9722      2.00000
     17      11.7648      0.00000
     18      12.2767      0.00000
     19      16.5107      0.00000
     20      16.8442      0.00000
     21      18.2986      0.00000
     22      19.3913      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8474      2.00000
      2      -6.7419      2.00000
      3      -5.1661      2.00000
      4      -4.6975      2.00000
      5      -2.4903      2.00000
      6      -1.0674      2.00000
      7       0.4088      2.00000
      8       0.4804      2.00000
      9       1.9119      2.00000
     10       2.7116      2.00000
     11       3.5556      2.00000
     12       4.0098      2.00000
     13       4.4141      2.00000
     14       4.8554      2.00000
     15       5.4205      2.00000
     16       7.4194      2.00000
     17      11.1626      0.00000
     18      13.0779      0.00000
     19      17.0351      0.00000
     20      17.4765      0.00000
     21      18.1417      0.00000
     22      18.1697      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3295      2.00000
      2      -6.5762      2.00000
      3      -5.2976      2.00000
      4      -3.1198      2.00000
      5      -3.0260      2.00000
      6      -0.9484      2.00000
      7       0.3951      2.00000
      8       0.9342      2.00000
      9       2.3059      2.00000
     10       2.3539      2.00000
     11       3.4652      2.00000
     12       4.7421      2.00000
     13       5.6937      2.00000
     14       6.8648      2.00000
     15       7.9615      2.00000
     16       9.3047      2.00000
     17      10.1467      0.71790
     18      13.1578      0.00000
     19      14.9824      0.00000
     20      15.1995      0.00000
     21      15.3085      0.00000
     22      16.2128      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3327      2.00000
      2      -9.0908      2.00000
      3      -5.1172      2.00000
      4      -3.0638      2.00000
      5      -1.3137      2.00000
      6      -0.0602      2.00000
      7       0.7761      2.00000
      8       1.2639      2.00000
      9       1.3627      2.00000
     10       3.0585      2.00000
     11       3.0956      2.00000
     12       4.4198      2.00000
     13       4.8433      2.00000
     14       6.4525      2.00000
     15       6.9439      2.00000
     16       8.6482      2.00000
     17      10.9511      0.00000
     18      13.4708      0.00000
     19      14.4605      0.00000
     20      16.9363      0.00000
     21      17.0979      0.00000
     22      17.2521      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7148      2.00000
      2      -7.8014      2.00000
      3      -6.3008      2.00000
      4      -5.1208      2.00000
      5      -2.1543      2.00000
      6      -0.2478      2.00000
      7       0.4857      2.00000
      8       1.5693      2.00000
      9       1.9715      2.00000
     10       2.1782      2.00000
     11       2.3230      2.00000
     12       4.3961      2.00000
     13       5.2271      2.00000
     14       5.8493      2.00000
     15       6.0400      2.00000
     16       7.1722      2.00000
     17      11.4531      0.00000
     18      12.8050      0.00000
     19      14.3054      0.00000
     20      17.4593      0.00000
     21      18.0586      0.00000
     22      18.1059      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0371      2.00000
      2      -7.4091      2.00000
      3      -5.7579      2.00000
      4      -5.6988      2.00000
      5      -1.4977      2.00000
      6      -0.5070      2.00000
      7       0.0215      2.00000
      8       1.5570      2.00000
      9       1.7925      2.00000
     10       1.8422      2.00000
     11       1.9185      2.00000
     12       4.7100      2.00000
     13       5.5478      2.00000
     14       5.8337      2.00000
     15       6.5631      2.00000
     16       7.1501      2.00000
     17      11.0113      0.00000
     18      13.3192      0.00000
     19      15.9011      0.00000
     20      15.9607      0.00000
     21      17.5535      0.00000
     22      17.7996      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4399      2.00000
      2      -8.9635      2.00000
      3      -5.2021      2.00000
      4      -2.3167      2.00000
      5      -1.5036      2.00000
      6      -0.1557      2.00000
      7       0.3823      2.00000
      8       0.7630      2.00000
      9       1.2817      2.00000
     10       3.2173      2.00000
     11       3.2929      2.00000
     12       4.1402      2.00000
     13       4.6245      2.00000
     14       6.6311      2.00000
     15       7.7647      2.00000
     16       8.4244      2.00000
     17      10.3636      0.00061
     18      14.9116      0.00000
     19      15.9433      0.00000
     20      16.3685      0.00000
     21      17.1810      0.00000
     22      17.3843      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6492      2.00000
      2      -8.5629      2.00000
      3      -4.3225      2.00000
      4      -3.7301      2.00000
      5      -2.1130      2.00000
      6      -0.8377      2.00000
      7      -0.3392      2.00000
      8       1.7400      2.00000
      9       2.2513      2.00000
     10       3.7341      2.00000
     11       4.1227      2.00000
     12       4.3661      2.00000
     13       5.6876      2.00000
     14       6.0260      2.00000
     15       6.6037      2.00000
     16       8.0645      2.00000
     17      12.1349      0.00000
     18      13.8420      0.00000
     19      15.3491      0.00000
     20      15.8762      0.00000
     21      16.0082      0.00000
     22      16.7779      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2230      2.00000
      2      -6.9394      2.00000
      3      -6.1866      2.00000
      4      -5.0300      2.00000
      5      -2.0732      2.00000
      6      -1.5513      2.00000
      7      -0.5687      2.00000
      8       1.5960      2.00000
      9       1.8642      2.00000
     10       3.2800      2.00000
     11       3.2900      2.00000
     12       4.5300      2.00000
     13       4.8148      2.00000
     14       4.8153      2.00000
     15       7.1282      2.00000
     16       7.9426      2.00000
     17      12.3383      0.00000
     18      14.0257      0.00000
     19      14.1976      0.00000
     20      14.6653      0.00000
     21      16.3297      0.00000
     22      17.4819      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0112      2.00000
      2      -7.4415      2.00000
      3      -6.5917      2.00000
      4      -4.1684      2.00000
      5      -1.9573      2.00000
      6      -0.9630      2.00000
      7      -0.3813      2.00000
      8       0.9813      2.00000
      9       1.1602      2.00000
     10       3.1889      2.00000
     11       3.2091      2.00000
     12       4.3656      2.00000
     13       4.8040      2.00000
     14       4.9054      2.00000
     15       6.5200      2.00000
     16       9.3035      2.00000
     17      12.3860      0.00000
     18      13.2702      0.00000
     19      13.5767      0.00000
     20      15.8019      0.00000
     21      16.7019      0.00000
     22      17.3078      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5814      2.00000
      2      -8.7290      2.00000
      3      -4.5791      2.00000
      4      -3.4232      2.00000
      5      -1.8979      2.00000
      6      -0.4293      2.00000
      7      -0.0960      2.00000
      8       1.5286      2.00000
      9       2.1718      2.00000
     10       3.4701      2.00000
     11       3.6217      2.00000
     12       4.2372      2.00000
     13       4.8033      2.00000
     14       5.7310      2.00000
     15       7.1762      2.00000
     16       9.2569      2.00000
     17      12.5948      0.00000
     18      12.6636      0.00000
     19      15.1238      0.00000
     20      15.5173      0.00000
     21      16.0330      0.00000
     22      17.0012      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3858      2.00000
      2      -6.0266      2.00000
      3      -4.8428      2.00000
      4      -3.7626      2.00000
      5      -3.5105      2.00000
      6      -1.7298      2.00000
      7      -0.9685      2.00000
      8       2.6304      2.00000
      9       2.9584      2.00000
     10       2.9665      2.00000
     11       4.3850      2.00000
     12       5.0035      2.00000
     13       5.3434      2.00000
     14       6.1580      2.00000
     15       7.7781      2.00000
     16       9.5322      2.00000
     17       9.8462      1.99990
     18      13.7835      0.00000
     19      13.8456      0.00000
     20      15.1156      0.00000
     21      15.7332      0.00000
     22      15.9899      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8703      2.00000
      2      -6.9166      2.00000
      3      -4.4887      2.00000
      4      -4.0618      2.00000
      5      -3.1531      2.00000
      6      -2.5314      2.00000
      7       0.0973      2.00000
      8       1.7841      2.00000
      9       2.0113      2.00000
     10       2.7981      2.00000
     11       3.2253      2.00000
     12       3.5932      2.00000
     13       3.7542      2.00000
     14       5.8347      2.00000
     15       6.1573      2.00000
     16       8.0824      2.00000
     17      11.0443      0.00000
     18      12.9529      0.00000
     19      16.7284      0.00000
     20      17.0795      0.00000
     21      17.2283      0.00000
     22      17.4302      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8380      2.00000
      2      -7.0074      2.00000
      3      -5.1629      2.00000
      4      -3.6413      2.00000
      5      -2.6289      2.00000
      6      -2.1082      2.00000
      7       0.5243      2.00000
      8       1.1346      2.00000
      9       1.2322      2.00000
     10       2.5280      2.00000
     11       2.8862      2.00000
     12       4.0301      2.00000
     13       4.6108      2.00000
     14       5.3257      2.00000
     15       5.4502      2.00000
     16       9.1319      2.00000
     17      11.4158      0.00000
     18      12.4405      0.00000
     19      15.6015      0.00000
     20      16.3592      0.00000
     21      17.2247      0.00000
     22      18.6520      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3768      2.00000
      2      -6.2508      2.00000
      3      -4.7076      2.00000
      4      -3.7823      2.00000
      5      -3.5319      2.00000
      6      -1.6262      2.00000
      7      -0.1194      2.00000
      8       2.0121      2.00000
      9       2.8817      2.00000
     10       3.1705      2.00000
     11       3.6931      2.00000
     12       3.9750      2.00000
     13       5.8525      2.00000
     14       6.6566      2.00000
     15       7.4056      2.00000
     16      10.0962      1.27571
     17      10.9115      0.00000
     18      12.8633      0.00000
     19      13.6928      0.00000
     20      13.8000      0.00000
     21      15.6577      0.00000
     22      17.4299      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0929      2.00000
      2      -8.3294      2.00000
      3      -6.3022      2.00000
      4      -3.1793      2.00000
      5      -2.2574      2.00000
      6      -1.2952      2.00000
      7       0.3216      2.00000
      8       2.0275      2.00000
      9       2.5852      2.00000
     10       3.4279      2.00000
     11       4.3884      2.00000
     12       4.6076      2.00000
     13       5.2537      2.00000
     14       5.9669      2.00000
     15       6.4437      2.00000
     16       7.7697      2.00000
     17      11.6146      0.00000
     18      12.8587      0.00000
     19      14.7266      0.00000
     20      15.8301      0.00000
     21      17.0592      0.00000
     22      17.3859      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.5154      2.00000
      2      -7.0195      2.00000
      3      -6.0469      2.00000
      4      -5.7705      2.00000
      5      -1.6940      2.00000
      6      -0.9567      2.00000
      7      -0.7509      2.00000
      8       0.5743      2.00000
      9       0.6771      2.00000
     10       1.7008      2.00000
     11       2.2510      2.00000
     12       3.1839      2.00000
     13       7.0344      2.00000
     14       7.4585      2.00000
     15       7.5554      2.00000
     16       7.8966      2.00000
     17      12.7309      0.00000
     18      13.2188      0.00000
     19      16.3228      0.00000
     20      16.9525      0.00000
     21      17.2025      0.00000
     22      18.2428      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7666      2.00000
      2      -6.9353      2.00000
      3      -5.7126      2.00000
      4      -5.4206      2.00000
      5      -2.6342      2.00000
      6      -0.7451      2.00000
      7      -0.2664      2.00000
      8       0.1063      2.00000
      9       0.7948      2.00000
     10       1.3520      2.00000
     11       2.5291      2.00000
     12       3.1366      2.00000
     13       6.3671      2.00000
     14       6.5533      2.00000
     15       8.3727      2.00000
     16       9.2703      2.00000
     17      12.7746      0.00000
     18      13.4076      0.00000
     19      16.5010      0.00000
     20      16.5711      0.00000
     21      17.1639      0.00000
     22      18.1315      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1808      2.00000
      2      -8.2749      2.00000
      3      -6.1367      2.00000
      4      -3.1511      2.00000
      5      -1.9717      2.00000
      6      -1.7726      2.00000
      7       1.0620      2.00000
      8       1.3952      2.00000
      9       2.5990      2.00000
     10       3.4385      2.00000
     11       3.5123      2.00000
     12       3.9019      2.00000
     13       5.9249      2.00000
     14       6.0070      2.00000
     15       6.3305      2.00000
     16       8.9909      2.00000
     17      11.5490      0.00000
     18      13.5468      0.00000
     19      14.8605      0.00000
     20      15.3717      0.00000
     21      16.8630      0.00000
     22      16.9809      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0036      2.00000
      2      -8.4066      2.00000
      3      -7.8786      2.00000
      4      -4.9685      2.00000
      5      -1.3838      2.00000
      6       1.1072      2.00000
      7       1.4905      2.00000
      8       2.1088      2.00000
      9       2.1201      2.00000
     10       2.9518      2.00000
     11       4.1368      2.00000
     12       4.7337      2.00000
     13       5.5589      2.00000
     14       6.0809      2.00000
     15       6.1564      2.00000
     16       6.6714      2.00000
     17      11.5127      0.00000
     18      11.9845      0.00000
     19      15.4805      0.00000
     20      16.5634      0.00000
     21      16.9502      0.00000
     22      17.1185      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.3810      2.00000
      2      -7.2904      2.00000
      3      -6.6956      2.00000
      4      -5.3682      2.00000
      5      -3.1536      2.00000
      6      -2.7079      2.00000
      7      -1.9373      2.00000
      8      -0.2601      2.00000
      9       3.2241      2.00000
     10       3.7046      2.00000
     11       3.8150      2.00000
     12       4.8115      2.00000
     13       6.7647      2.00000
     14       7.0435      2.00000
     15       8.2034      2.00000
     16       8.6437      2.00000
     17      10.4470      0.00000
     18      12.6207      0.00000
     19      15.5579      0.00000
     20      16.0635      0.00000
     21      16.5694      0.00000
     22      16.5996      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.8195      2.00000
      2      -6.9597      2.00000
      3      -6.8897      2.00000
      4      -4.5975      2.00000
      5      -2.7983      2.00000
      6      -2.5873      2.00000
      7      -2.4236      2.00000
      8      -0.9668      2.00000
      9       3.0468      2.00000
     10       3.3626      2.00000
     11       4.4978      2.00000
     12       4.5266      2.00000
     13       5.7478      2.00000
     14       7.8793      2.00000
     15       8.2878      2.00000
     16       9.4370      2.00000
     17      10.8737      0.00000
     18      12.3494      0.00000
     19      15.8268      0.00000
     20      15.9044      0.00000
     21      16.1508      0.00000
     22      17.0737      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1506      2.00000
      2      -8.3091      2.00000
      3      -7.8956      2.00000
      4      -4.6944      2.00000
      5      -1.0994      2.00000
      6       0.7315      2.00000
      7       1.1258      2.00000
      8       1.7870      2.00000
      9       2.7479      2.00000
     10       2.9785      2.00000
     11       3.6894      2.00000
     12       4.3263      2.00000
     13       5.0726      2.00000
     14       5.4199      2.00000
     15       6.7899      2.00000
     16       8.1165      2.00000
     17      10.8872      0.00000
     18      13.1972      0.00000
     19      15.8536      0.00000
     20      16.1626      0.00000
     21      16.7801      0.00000
     22      17.5483      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7806      2.00000
      2      -7.1111      2.00000
      3      -6.8337      2.00000
      4      -6.6721      2.00000
      5      -0.6622      2.00000
      6      -0.3320      2.00000
      7      -0.0446      2.00000
      8       2.8611      2.00000
      9       3.6240      2.00000
     10       4.0863      2.00000
     11       4.2160      2.00000
     12       4.9911      2.00000
     13       5.1710      2.00000
     14       5.4585      2.00000
     15       5.5119      2.00000
     16       7.2409      2.00000
     17      12.8177      0.00000
     18      13.4479      0.00000
     19      14.1620      0.00000
     20      15.4667      0.00000
     21      16.1080      0.00000
     22      16.4461      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4111      2.00000
      2      -6.2305      2.00000
      3      -5.7330      2.00000
      4      -5.5015      2.00000
      5      -3.3611      2.00000
      6      -3.0438      2.00000
      7      -2.3586      2.00000
      8      -1.0340      2.00000
      9       3.0264      2.00000
     10       3.9880      2.00000
     11       4.1629      2.00000
     12       5.6095      2.00000
     13       6.4048      2.00000
     14       6.4289      2.00000
     15       9.0158      2.00000
     16       9.2843      2.00000
     17      12.0807      0.00000
     18      12.7846      0.00000
     19      14.0132      0.00000
     20      14.9753      0.00000
     21      16.3307      0.00000
     22      16.7039      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2793      2.00000
      2      -6.5927      2.00000
      3      -6.1547      2.00000
      4      -5.1303      2.00000
      5      -2.7961      2.00000
      6      -2.7089      2.00000
      7      -2.4064      2.00000
      8      -1.3579      2.00000
      9       2.7397      2.00000
     10       3.7711      2.00000
     11       4.8048      2.00000
     12       4.8514      2.00000
     13       5.6114      2.00000
     14       7.7359      2.00000
     15       8.0290      2.00000
     16      10.4500      0.00000
     17      10.8579      0.00000
     18      13.7541      0.00000
     19      14.4179      0.00000
     20      14.4746      0.00000
     21      16.0312      0.00000
     22      16.7008      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7479      2.00000
      2      -7.3197      2.00000
      3      -6.7737      2.00000
      4      -6.6477      2.00000
      5      -0.6021      2.00000
      6       0.1215      2.00000
      7       0.6179      2.00000
      8       2.5027      2.00000
      9       2.8262      2.00000
     10       3.5888      2.00000
     11       3.7015      2.00000
     12       4.6521      2.00000
     13       4.9460      2.00000
     14       5.3012      2.00000
     15       7.1043      2.00000
     16       7.7290      2.00000
     17      11.5556      0.00000
     18      14.0892      0.00000
     19      14.4360      0.00000
     20      15.2034      0.00000
     21      16.2640      0.00000
     22      16.4655      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3517      2.00000
      2      -7.9790      2.00000
      3      -4.8668      2.00000
      4      -4.5195      2.00000
      5      -3.5661      2.00000
      6      -1.1680      2.00000
      7       1.3569      2.00000
      8       1.4364      2.00000
      9       2.6282      2.00000
     10       4.4564      2.00000
     11       4.5013      2.00000
     12       4.6708      2.00000
     13       5.0475      2.00000
     14       5.6982      2.00000
     15       6.1398      2.00000
     16       8.1158      2.00000
     17      13.0162      0.00000
     18      14.7979      0.00000
     19      14.8946      0.00000
     20      14.9755      0.00000
     21      15.3291      0.00000
     22      16.0545      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8524      2.00000
      2      -6.6981      2.00000
      3      -6.2526      2.00000
      4      -4.3247      2.00000
      5      -2.6471      2.00000
      6      -2.0199      2.00000
      7      -1.0155      2.00000
      8       0.2666      2.00000
      9       0.7568      2.00000
     10       2.0415      2.00000
     11       2.0568      2.00000
     12       4.7612      2.00000
     13       6.3836      2.00000
     14       6.5744      2.00000
     15       8.4882      2.00000
     16       9.0016      2.00000
     17      13.5493      0.00000
     18      14.3850      0.00000
     19      15.2213      0.00000
     20      15.4343      0.00000
     21      17.3109      0.00000
     22      17.5603      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9169      2.00000
      2      -6.3753      2.00000
      3      -6.3134      2.00000
      4      -4.6713      2.00000
      5      -3.0868      2.00000
      6      -1.5690      2.00000
      7      -0.0839      2.00000
      8      -0.0609      2.00000
      9       0.6711      2.00000
     10       1.7251      2.00000
     11       2.6689      2.00000
     12       3.8152      2.00000
     13       5.5649      2.00000
     14       7.3263      2.00000
     15       7.7619      2.00000
     16      10.3159      0.00588
     17      13.9059      0.00000
     18      13.9325      0.00000
     19      14.1541      0.00000
     20      15.6701      0.00000
     21      16.8655      0.00000
     22      18.0305      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3804      2.00000
      2      -7.8594      2.00000
      3      -5.0581      2.00000
      4      -4.7747      2.00000
      5      -3.4122      2.00000
      6      -0.1712      2.00000
      7       1.2038      2.00000
      8       1.4711      2.00000
      9       2.0425      2.00000
     10       3.9620      2.00000
     11       4.1778      2.00000
     12       4.4100      2.00000
     13       5.3657      2.00000
     14       5.5639      2.00000
     15       6.4504      2.00000
     16       8.7683      2.00000
     17      13.3102      0.00000
     18      13.3359      0.00000
     19      14.6684      0.00000
     20      15.4440      0.00000
     21      15.6773      0.00000
     22      16.2082      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
  9.477  12.586   0.000  -0.000   0.000  -0.001   0.001  -0.002
 12.586  16.714   0.000  -0.000   0.000  -0.001   0.002  -0.002
  0.000   0.000  -3.705   0.000   0.001   7.260   0.000  -0.001
 -0.000  -0.000   0.000  -3.707  -0.001   0.000   7.265   0.003
  0.000   0.000   0.001  -0.001  -3.706  -0.001   0.003   7.262
 -0.001  -0.001   7.260   0.000  -0.001 -16.324  -0.002   0.001
  0.001   0.002   0.000   7.265   0.003  -0.002 -16.336  -0.006
 -0.002  -0.002  -0.001   0.003   7.262   0.001  -0.006 -16.327
 total augmentation occupancy for first ion, spin component:           1
  6.579  -2.803   0.047  -0.259   0.200   0.007  -0.038   0.031
 -2.803   1.311  -0.030   0.162  -0.125  -0.003   0.019  -0.016
  0.047  -0.030   1.541  -0.060  -0.070   0.121  -0.007  -0.011
 -0.259   0.162  -0.060   1.322   0.007  -0.007   0.100   0.013
  0.200  -0.125  -0.070   0.007   1.539  -0.011   0.013   0.123
  0.007  -0.003   0.121  -0.007  -0.011   0.011  -0.001  -0.001
 -0.038   0.019  -0.007   0.100   0.013  -0.001   0.009   0.002
  0.031  -0.016  -0.011   0.013   0.123  -0.001   0.002   0.012


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


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.0034: real time    0.0034
    FORNL :  cpu time    0.1688: real time    0.1688
    STRESS:  cpu time    0.3709: real time    0.3709
    FORCOR:  cpu time    0.0380: real time    0.0380
    FORHAR:  cpu time    0.0096: real time    0.0096
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -420.06419  -434.29158  -527.11241   -60.76153   -15.06600    73.03362
  Hartree    41.18725    38.57348    18.95583   -12.96350    -0.85968    16.39642
  E(xc)    -119.61980  -119.67432  -119.72190    -0.19871     0.09447     0.52205
  Local     -85.65801   -71.21410    35.76358    67.89054    13.81154   -85.31702
  n-local   -24.21479   -24.88210   -21.22515    -0.10538     0.33706     3.15673
  augment    -2.53444    -2.51253    -2.55316     0.02438     0.00040    -0.03341
  Kinetic   499.70561   510.49513   492.06234     7.44791     0.86688   -40.11385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20845     7.48389   -12.84096     1.33371    -0.81533   -32.35545
  in kB      -7.05054   253.13436  -434.33154    45.11117   -27.57748 -1094.38815
  external pressure =      -62.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.150E+02 0.307E+01 -.175E+02   -.155E+02 -.329E+01 0.178E+02   0.663E+00 0.895E-01 -.701E+00   0.272E-03 -.432E-03 -.145E-03
   -.150E+02 -.307E+01 0.175E+02   0.155E+02 0.329E+01 -.178E+02   -.663E+00 -.895E-01 0.701E+00   -.272E-03 0.432E-03 0.145E-03
   0.150E+02 0.307E+01 -.175E+02   -.155E+02 -.329E+01 0.178E+02   0.663E+00 0.895E-01 -.701E+00   0.272E-03 -.432E-03 -.145E-03
   -.150E+02 -.307E+01 0.175E+02   0.155E+02 0.329E+01 -.178E+02   -.663E+00 -.895E-01 0.701E+00   -.272E-03 0.432E-03 0.145E-03
   0.150E+02 0.307E+01 -.175E+02   -.155E+02 -.329E+01 0.178E+02   0.663E+00 0.895E-01 -.701E+00   0.272E-03 -.432E-03 -.145E-03
   -.150E+02 -.307E+01 0.175E+02   0.155E+02 0.329E+01 -.178E+02   -.663E+00 -.895E-01 0.701E+00   -.272E-03 0.432E-03 0.145E-03
   0.150E+02 0.307E+01 -.175E+02   -.155E+02 -.329E+01 0.178E+02   0.663E+00 0.895E-01 -.701E+00   0.272E-03 -.432E-03 -.145E-03
   -.150E+02 -.307E+01 0.175E+02   0.155E+02 0.329E+01 -.178E+02   -.663E+00 -.895E-01 0.701E+00   -.272E-03 0.432E-03 0.145E-03
 -----------------------------------------------------------------------------------------------
   0.194E-12 0.256E-12 0.141E-12   0.711E-14 0.400E-14 0.000E+00   -.222E-15 -.139E-16 -.444E-15   -.223E-14 -.349E-14 -.933E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.81085     -1.95993     -0.93335         0.163313     -0.135976     -0.393344
      2.18000     -2.56823     -1.04840        -0.163313      0.135976      0.393344
      2.09210     -0.56741      1.40969         0.163313     -0.135976     -0.393344
      3.46126     -1.17571      1.29464        -0.163313      0.135976      0.393344
      1.64455      0.32508     -1.05836         0.163313     -0.135976     -0.393344
      3.01370     -0.28322     -1.17341        -0.163313      0.135976      0.393344
      3.27616     -1.56468     -0.39523         0.163313     -0.135976     -0.393344
      4.64532     -2.17298     -0.51028        -0.163313      0.135976      0.393344
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.67869854 eV

  energy  without entropy=      -65.67534444  energy(sigma->0) =      -65.67702149
 
 d Force = 0.5501928E-01[ 0.476E-01, 0.624E-01]  d Energy = 0.6839796E-01-0.134E-01
 d Force =-0.4639715E+00[-0.757E+00,-0.171E+00]  d Ewald  =-0.4622372E+00-0.173E-02


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


    POTLOK:  cpu time    0.0405: real time    0.0405


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.068398  1 .order   -0.055019   -0.062411   -0.047628
  (g-gl).g = 0.863E-01      g.g   = 0.756E-01  gl.gl    = 0.208E+00
 g(Force)  = 0.756E-01   g(Stress)= 0.000E+00 ortho     =-0.107E-01
 gamma     =   0.41586
 trial     =   0.87742
 opt step  =   3.50967  (harmonic =   3.70423) maximal distance =0.06614823
 next E    =   -65.742042   (d E  =  -0.13174)


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


    WAVPRE:  cpu time    0.0088: real time    0.0088
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0313: real time    0.0313
     LOOP+:  cpu time    5.4955: real time    5.4973


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


    POTLOK:  cpu time    0.0397: real time    0.0397
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.7699: real time    0.7699
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.8729: real time    0.8730

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1405960E+00  (-0.7920749E+01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6695817 magnetization 

 Broyden mixing:
  rms(total) = 0.20111E+00    rms(broyden)= 0.20106E+00
  rms(prec ) = 0.33934E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1376.37307890
  -Hartree energ DENC   =      -100.43340045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.02824573
  PAW double counting   =      2665.15857171    -2670.38970058
  entropy T*S    EENTRO =        -0.00590421
  eigenvalues    EBANDS =        17.28495464
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.53810184 eV

  energy without entropy =      -65.53219763  energy(sigma->0) =      -65.53514974


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




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


    POTLOK:  cpu time    0.0317: real time    0.0317
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6397: real time    0.6398
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7286: real time    0.7286

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.8823373E-01  (-0.1391868E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6773775 magnetization 

 Broyden mixing:
  rms(total) = 0.10845E+00    rms(broyden)= 0.10844E+00
  rms(prec ) = 0.20635E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0767
  1.0767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1376.37307890
  -Hartree energ DENC   =      -100.18029174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.00391310
  PAW double counting   =      2756.00930816    -2761.22156829
  entropy T*S    EENTRO =        -0.00635316
  eigenvalues    EBANDS =        16.94952504
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.62633558 eV

  energy without entropy =      -65.61998241  energy(sigma->0) =      -65.62315899


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




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


    POTLOK:  cpu time    0.0311: real time    0.0311
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5852: real time    0.5852
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0480: real time    0.0480
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6679: real time    0.6680

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.2298600E-01  (-0.4317481E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6765241 magnetization 

 Broyden mixing:
  rms(total) = 0.39581E-01    rms(broyden)= 0.39581E-01
  rms(prec ) = 0.67163E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5944
  1.0203  2.1685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1376.37307890
  -Hartree energ DENC   =      -100.56746586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.03359180
  PAW double counting   =      2743.50895490    -2748.74502782
  entropy T*S    EENTRO =        -0.00680019
  eigenvalues    EBANDS =        17.35426629
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.60334958 eV

  energy without entropy =      -65.59654938  energy(sigma->0) =      -65.59994948


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




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


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7208: real time    0.7210
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0729: real time    0.0731
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.8263: real time    0.8266

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.8153158E-03  (-0.1252144E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6760459 magnetization 

 Broyden mixing:
  rms(total) = 0.10623E-01    rms(broyden)= 0.10623E-01
  rms(prec ) = 0.16188E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8700
  0.9996  2.3052  2.3052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1376.37307890
  -Hartree energ DENC   =      -100.74220065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.04734366
  PAW double counting   =      2734.24810881    -2739.49383114
  entropy T*S    EENTRO =        -0.00701465
  eigenvalues    EBANDS =        17.52592840
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.60253426 eV

  energy without entropy =      -65.59551961  energy(sigma->0) =      -65.59902694


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




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


    POTLOK:  cpu time    0.0398: real time    0.0398
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.8876: real time    0.8876
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0767: real time    0.0767
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.0093: real time    1.0093

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1291120E-03  (-0.1344663E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6760375 magnetization 

 Broyden mixing:
  rms(total) = 0.38606E-02    rms(broyden)= 0.38606E-02
  rms(prec ) = 0.77702E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6656
  2.7082  0.9828  1.1220  1.8496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1376.37307890
  -Hartree energ DENC   =      -100.69407090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.04335712
  PAW double counting   =      2728.21194486    -2733.45616547
  entropy T*S    EENTRO =        -0.00693800
  eigenvalues    EBANDS =        17.48007770
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.60266337 eV

  energy without entropy =      -65.59572537  energy(sigma->0) =      -65.59919437


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




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


    POTLOK:  cpu time    0.0411: real time    0.0411
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.8404: real time    0.8425
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0551: real time    0.0551
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.9414: real time    0.9435

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.4250518E-04  (-0.1000121E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6759898 magnetization 

 Broyden mixing:
  rms(total) = 0.66659E-03    rms(broyden)= 0.66657E-03
  rms(prec ) = 0.93158E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6094
  2.5905  0.9857  0.9857  1.7424  1.7424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1376.37307890
  -Hartree energ DENC   =      -100.71852484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.04530917
  PAW double counting   =      2727.47770021    -2732.72309591
  entropy T*S    EENTRO =        -0.00697346
  eigenvalues    EBANDS =        17.50383265
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.60262087 eV

  energy without entropy =      -65.59564741  energy(sigma->0) =      -65.59913414


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




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


    POTLOK:  cpu time    0.0382: real time    0.0382
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6184: real time    0.6184
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0522: real time    0.0522
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7126: real time    0.7126

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1009798E-05  (-0.8661607E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6759847 magnetization 

 Broyden mixing:
  rms(total) = 0.49247E-03    rms(broyden)= 0.49247E-03
  rms(prec ) = 0.78661E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6956
  2.7980  2.5799  1.7852  1.0523  1.0523  0.9061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1376.37307890
  -Hartree energ DENC   =      -100.71826353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.04529257
  PAW double counting   =      2727.61170106    -2732.85694044
  entropy T*S    EENTRO =        -0.00697451
  eigenvalues    EBANDS =        17.50343166
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.60262188 eV

  energy without entropy =      -65.59564736  energy(sigma->0) =      -65.59913462


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




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


    POTLOK:  cpu time    0.0415: real time    0.0415
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.4622: real time    0.4622
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5070: real time    0.5070

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.9903192E-07  (-0.6775868E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6759847 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1376.37307890
  -Hartree energ DENC   =      -100.71621401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.04513182
  PAW double counting   =      2727.61066072    -2732.85571136
  entropy T*S    EENTRO =        -0.00697165
  eigenvalues    EBANDS =        17.50135139
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.60262178 eV

  energy without entropy =      -65.59565013  energy(sigma->0) =      -65.59913595


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2322       2 -46.2322       3 -46.2322       4 -46.2322       5 -46.2322
       6 -46.2322       7 -46.2322       8 -46.2322
 
 
 
 E-fermi :  10.0318     XC(G=0): -13.1555     alpha+bet :-16.9267

 Fermi energy:        10.0317816824

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3475      2.00000
      2      -6.9202      2.00000
      3      -5.4125      2.00000
      4      -3.3288      2.00000
      5      -2.7494      2.00000
      6      -1.2317      2.00000
      7      -0.7772      2.00000
      8       1.2203      2.00000
      9       2.4217      2.00000
     10       3.2221      2.00000
     11       4.7216      2.00000
     12       4.7569      2.00000
     13       4.9058      2.00000
     14       5.6712      2.00000
     15       7.4782      2.00000
     16       8.9932      2.00000
     17      10.1347      0.14572
     18      12.3067      0.00000
     19      13.6765      0.00000
     20      15.4422      0.00000
     21      16.5653      0.00000
     22      17.0441      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7810      2.00000
      2      -7.0584      2.00000
      3      -5.9584      2.00000
      4      -4.2810      2.00000
      5      -2.3750      2.00000
      6      -1.2906      2.00000
      7       0.1646      2.00000
      8       1.0737      2.00000
      9       1.4498      2.00000
     10       2.3392      2.00000
     11       3.3816      2.00000
     12       3.7403      2.00000
     13       4.4500      2.00000
     14       5.2179      2.00000
     15       5.4587      2.00000
     16       6.9412      2.00000
     17      11.7843      0.00000
     18      12.0059      0.00000
     19      15.8565      0.00000
     20      17.7411      0.00000
     21      17.9623      0.00000
     22      19.3626      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9208      2.00000
      2      -6.8595      2.00000
      3      -5.1661      2.00000
      4      -5.0463      2.00000
      5      -2.7627      2.00000
      6      -0.4899      2.00000
      7       0.0536      2.00000
      8       0.5838      2.00000
      9       1.4384      2.00000
     10       2.6907      2.00000
     11       2.9865      2.00000
     12       3.6858      2.00000
     13       4.3404      2.00000
     14       4.3558      2.00000
     15       5.8948      2.00000
     16       7.7408      2.00000
     17      10.8644      0.00000
     18      13.6328      0.00000
     19      16.9520      0.00000
     20      17.3104      0.00000
     21      17.3778      0.00000
     22      17.5154      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3959      2.00000
      2      -6.6965      2.00000
      3      -5.4823      2.00000
      4      -3.2611      2.00000
      5      -3.1316      2.00000
      6      -0.9461      2.00000
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      8       1.4353      2.00000
      9       2.5301      2.00000
     10       2.6744      2.00000
     11       2.8908      2.00000
     12       4.1368      2.00000
     13       5.8955      2.00000
     14       6.5264      2.00000
     15       7.2914      2.00000
     16       8.8712      2.00000
     17      10.6263      0.00000
     18      13.3003      0.00000
     19      14.9264      0.00000
     20      15.2082      0.00000
     21      15.6202      0.00000
     22      15.9984      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4023      2.00000
      2      -9.1858      2.00000
      3      -5.1713      2.00000
      4      -3.3189      2.00000
      5      -1.4626      2.00000
      6      -0.7631      2.00000
      7       0.8410      2.00000
      8       1.3963      2.00000
      9       1.4159      2.00000
     10       2.9540      2.00000
     11       2.9671      2.00000
     12       4.9274      2.00000
     13       5.0978      2.00000
     14       5.6967      2.00000
     15       6.1070      2.00000
     16       9.4947      2.00000
     17      10.7143      0.00000
     18      12.5722      0.00000
     19      13.4841      0.00000
     20      16.8490      0.00000
     21      17.6597      0.00000
     22      17.7796      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7904      2.00000
      2      -7.9449      2.00000
      3      -6.4296      2.00000
      4      -4.8751      2.00000
      5      -3.0715      2.00000
      6      -0.3272      2.00000
      7       0.8100      2.00000
      8       1.4655      2.00000
      9       1.6465      2.00000
     10       2.3741      2.00000
     11       2.4864      2.00000
     12       3.9461      2.00000
     13       4.7699      2.00000
     14       4.7886      2.00000
     15       6.7144      2.00000
     16       8.3120      2.00000
     17      10.3035      0.00012
     18      13.4612      0.00000
     19      13.5812      0.00000
     20      16.9127      0.00000
     21      17.7835      0.00000
     22      18.8726      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1221      2.00000
      2      -7.4494      2.00000
      3      -5.9989      2.00000
      4      -5.8458      2.00000
      5      -1.0597      2.00000
      6      -0.9935      2.00000
      7      -0.2682      2.00000
      8       1.4488      2.00000
      9       1.6318      2.00000
     10       1.7619      2.00000
     11       1.9351      2.00000
     12       4.0704      2.00000
     13       4.9567      2.00000
     14       6.4186      2.00000
     15       6.5020      2.00000
     16       7.7262      2.00000
     17       9.9052      1.92666
     18      14.1952      0.00000
     19      15.2346      0.00000
     20      16.0724      0.00000
     21      17.2086      0.00000
     22      17.6601      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5112      2.00000
      2      -9.0415      2.00000
      3      -5.4343      2.00000
      4      -2.4717      2.00000
      5      -1.6547      2.00000
      6       0.0915      2.00000
      7       0.2110      2.00000
      8       0.2364      2.00000
      9       1.3364      2.00000
     10       3.4661      2.00000
     11       3.6339      2.00000
     12       4.0735      2.00000
     13       4.1150      2.00000
     14       5.3719      2.00000
     15       8.1566      2.00000
     16       8.8851      2.00000
     17       9.5765      2.00000
     18      14.7262      0.00000
     19      15.3983      0.00000
     20      16.6030      0.00000
     21      16.6861      0.00000
     22      17.5420      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7258      2.00000
      2      -8.6441      2.00000
      3      -4.2804      2.00000
      4      -3.8862      2.00000
      5      -2.3441      2.00000
      6      -1.7005      2.00000
      7      -0.4317      2.00000
      8       2.2615      2.00000
      9       2.3387      2.00000
     10       3.7748      2.00000
     11       4.2375      2.00000
     12       4.3388      2.00000
     13       5.0122      2.00000
     14       6.2648      2.00000
     15       7.0540      2.00000
     16       7.1085      2.00000
     17      11.3473      0.00000
     18      13.4630      0.00000
     19      14.9026      0.00000
     20      15.4682      0.00000
     21      16.5383      0.00000
     22      16.6734      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3276      2.00000
      2      -7.0207      2.00000
      3      -6.1491      2.00000
      4      -5.2111      2.00000
      5      -2.2606      2.00000
      6      -2.1012      2.00000
      7      -0.8073      2.00000
      8       1.8432      2.00000
      9       2.0811      2.00000
     10       2.9198      2.00000
     11       3.1687      2.00000
     12       4.2493      2.00000
     13       4.9224      2.00000
     14       5.2432      2.00000
     15       6.5946      2.00000
     16       8.1043      2.00000
     17      11.3260      0.00000
     18      13.3608      0.00000
     19      14.7917      0.00000
     20      15.7236      0.00000
     21      16.3735      0.00000
     22      16.9121      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0705      2.00000
      2      -7.5528      2.00000
      3      -6.8067      2.00000
      4      -4.2690      2.00000
      5      -2.0431      2.00000
      6      -0.5652      2.00000
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      8       0.3583      2.00000
      9       0.5986      2.00000
     10       2.2694      2.00000
     11       3.2276      2.00000
     12       4.2227      2.00000
     13       5.2143      2.00000
     14       5.4673      2.00000
     15       5.6080      2.00000
     16      10.2130      0.01037
     17      11.5870      0.00000
     18      12.5111      0.00000
     19      14.1982      0.00000
     20      16.1787      0.00000
     21      16.5852      0.00000
     22      17.3782      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6510      2.00000
      2      -8.8162      2.00000
      3      -4.8885      2.00000
      4      -3.6468      2.00000
      5      -1.7820      2.00000
      6       0.0081      2.00000
      7       0.1988      2.00000
      8       0.8039      2.00000
      9       1.6556      2.00000
     10       3.2089      2.00000
     11       3.2106      2.00000
     12       3.9278      2.00000
     13       4.9549      2.00000
     14       5.3909      2.00000
     15       7.6506      2.00000
     16       9.6017      2.00000
     17      11.5950      0.00000
     18      12.4991      0.00000
     19      15.0199      0.00000
     20      15.3393      0.00000
     21      16.0607      0.00000
     22      16.9260      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4550      2.00000
      2      -6.2007      2.00000
      3      -4.9375      2.00000
      4      -3.7198      2.00000
      5      -3.3083      2.00000
      6      -2.0605      2.00000
      7      -1.9969      2.00000
      8       2.6975      2.00000
      9       3.4206      2.00000
     10       3.7381      2.00000
     11       3.8846      2.00000
     12       4.5389      2.00000
     13       5.5507      2.00000
     14       6.2028      2.00000
     15       7.9391      2.00000
     16       8.2803      2.00000
     17       9.2270      2.00000
     18      13.8983      0.00000
     19      14.4240      0.00000
     20      14.5187      0.00000
     21      15.5286      0.00000
     22      16.5884      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9572      2.00000
      2      -6.9642      2.00000
      3      -4.7625      2.00000
      4      -4.1190      2.00000
      5      -3.0735      2.00000
      6      -2.7784      2.00000
      7      -0.6158      2.00000
      8       1.4293      2.00000
      9       2.3755      2.00000
     10       3.0432      2.00000
     11       3.1089      2.00000
     12       3.3801      2.00000
     13       3.6951      2.00000
     14       6.1922      2.00000
     15       6.7924      2.00000
     16       6.9647      2.00000
     17      10.5485      0.00000
     18      13.4671      0.00000
     19      16.5983      0.00000
     20      16.7176      0.00000
     21      16.8475      0.00000
     22      16.9869      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9052      2.00000
      2      -7.1624      2.00000
      3      -5.3496      2.00000
      4      -4.0301      2.00000
      5      -2.3882      2.00000
      6      -1.7093      2.00000
      7       0.3604      2.00000
      8       0.7182      2.00000
      9       0.8148      2.00000
     10       2.1449      2.00000
     11       2.6838      2.00000
     12       4.1509      2.00000
     13       4.4216      2.00000
     14       5.0349      2.00000
     15       5.3790      2.00000
     16       9.7940      1.99923
     17      11.6765      0.00000
     18      12.2220      0.00000
     19      15.0089      0.00000
     20      16.8741      0.00000
     21      16.9658      0.00000
     22      17.8826      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4431      2.00000
      2      -6.4152      2.00000
      3      -4.8821      2.00000
      4      -4.1208      2.00000
      5      -3.4436      2.00000
      6      -1.6109      2.00000
      7       0.4326      2.00000
      8       1.3869      2.00000
      9       2.5723      2.00000
     10       2.8956      2.00000
     11       3.0253      2.00000
     12       4.3951      2.00000
     13       5.2605      2.00000
     14       7.0258      2.00000
     15       7.1119      2.00000
     16       9.9462      1.77381
     17      11.2613      0.00000
     18      13.0180      0.00000
     19      13.1810      0.00000
     20      13.7537      0.00000
     21      16.5483      0.00000
     22      16.8122      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1681      2.00000
      2      -8.4031      2.00000
      3      -6.4908      2.00000
      4      -2.9589      2.00000
      5      -2.7334      2.00000
      6      -1.2093      2.00000
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      8       1.7071      2.00000
      9       2.3733      2.00000
     10       3.4994      2.00000
     11       4.4843      2.00000
     12       4.5378      2.00000
     13       5.4312      2.00000
     14       6.1127      2.00000
     15       6.5383      2.00000
     16       7.4313      2.00000
     17      10.9444      0.00000
     18      12.3155      0.00000
     19      14.3628      0.00000
     20      16.7725      0.00000
     21      17.4495      0.00000
     22      17.5214      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6192      2.00000
      2      -7.0219      2.00000
      3      -6.0987      2.00000
      4      -6.0601      2.00000
      5      -1.5126      2.00000
      6      -1.4415      2.00000
      7      -1.1635      2.00000
      8       0.4033      2.00000
      9       0.6767      2.00000
     10       1.6907      2.00000
     11       2.1343      2.00000
     12       3.8033      2.00000
     13       6.0823      2.00000
     14       6.6998      2.00000
     15       8.1264      2.00000
     16       8.4745      2.00000
     17      12.4784      0.00000
     18      12.5481      0.00000
     19      15.4484      0.00000
     20      17.5042      0.00000
     21      18.0673      0.00000
     22      18.3005      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8286      2.00000
      2      -7.1361      2.00000
      3      -5.9331      2.00000
      4      -5.1338      2.00000
      5      -3.5644      2.00000
      6      -0.3638      2.00000
      7      -0.2622      2.00000
      8       0.0840      2.00000
      9       0.9706      2.00000
     10       1.3185      2.00000
     11       2.6677      2.00000
     12       2.8738      2.00000
     13       5.3821      2.00000
     14       5.3957      2.00000
     15       9.0165      2.00000
     16      10.4477      0.00000
     17      12.6225      0.00000
     18      12.7377      0.00000
     19      15.6749      0.00000
     20      16.3999      0.00000
     21      16.7029      0.00000
     22      18.7265      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2490      2.00000
      2      -8.3832      2.00000
      3      -6.2235      2.00000
      4      -3.6812      2.00000
      5      -1.9207      2.00000
      6      -1.6895      2.00000
      7       0.9557      2.00000
      8       1.6046      2.00000
      9       2.8232      2.00000
     10       2.8907      2.00000
     11       3.4613      2.00000
     12       3.8455      2.00000
     13       4.8357      2.00000
     14       5.2335      2.00000
     15       6.8202      2.00000
     16      10.1107      0.26410
     17      11.2215      0.00000
     18      12.7698      0.00000
     19      14.8912      0.00000
     20      15.5997      0.00000
     21      16.0880      0.00000
     22      16.9577      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0814      2.00000
      2      -8.5267      2.00000
      3      -7.9522      2.00000
      4      -5.0736      2.00000
      5      -1.3797      2.00000
      6       0.4242      2.00000
      7       1.2213      2.00000
      8       1.6843      2.00000
      9       2.0483      2.00000
     10       3.0793      2.00000
     11       4.0952      2.00000
     12       5.1956      2.00000
     13       5.3763      2.00000
     14       5.6616      2.00000
     15       6.0322      2.00000
     16       7.7394      2.00000
     17      10.8287      0.00000
     18      10.9552      0.00000
     19      14.9485      0.00000
     20      17.1573      0.00000
     21      17.3686      0.00000
     22      18.7922      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.5129      2.00000
      2      -7.4859      2.00000
      3      -6.5992      2.00000
      4      -5.4206      2.00000
      5      -3.4121      2.00000
      6      -3.2964      2.00000
      7      -1.5657      2.00000
      8      -0.3427      2.00000
      9       2.4390      2.00000
     10       3.6192      2.00000
     11       4.0276      2.00000
     12       5.0891      2.00000
     13       6.9147      2.00000
     14       7.0810      2.00000
     15       7.5643      2.00000
     16       9.2959      2.00000
     17       9.3399      2.00000
     18      12.7134      0.00000
     19      14.8954      0.00000
     20      16.3564      0.00000
     21      16.6118      0.00000
     22      16.8013      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.8916      2.00000
      2      -7.1551      2.00000
      3      -6.9034      2.00000
      4      -4.8686      2.00000
      5      -3.2335      2.00000
      6      -2.6950      2.00000
      7      -2.0057      2.00000
      8      -1.0469      2.00000
      9       2.9126      2.00000
     10       3.5506      2.00000
     11       3.5936      2.00000
     12       4.9782      2.00000
     13       5.4346      2.00000
     14       6.6266      2.00000
     15       9.3095      2.00000
     16      10.0115      1.22561
     17      10.0511      0.78453
     18      12.5616      0.00000
     19      15.2898      0.00000
     20      15.2971      0.00000
     21      15.5040      0.00000
     22      17.7260      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2230      2.00000
      2      -8.3864      2.00000
      3      -8.0284      2.00000
      4      -4.8623      2.00000
      5      -1.1252      2.00000
      6       0.2517      2.00000
      7       1.4592      2.00000
      8       1.9658      2.00000
      9       2.2588      2.00000
     10       2.8519      2.00000
     11       3.7697      2.00000
     12       4.1057      2.00000
     13       4.1898      2.00000
     14       4.9488      2.00000
     15       7.1706      2.00000
     16       9.3230      2.00000
     17      10.1957      0.02046
     18      12.4392      0.00000
     19      15.7063      0.00000
     20      16.4852      0.00000
     21      16.6850      0.00000
     22      17.8374      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8735      2.00000
      2      -7.2098      2.00000
      3      -6.9135      2.00000
      4      -6.7334      2.00000
      5      -0.9581      2.00000
      6      -0.7753      2.00000
      7      -0.2211      2.00000
      8       3.0842      2.00000
      9       3.2745      2.00000
     10       3.5755      2.00000
     11       4.3509      2.00000
     12       5.2456      2.00000
     13       5.4911      2.00000
     14       5.5187      2.00000
     15       5.9412      2.00000
     16       6.4790      2.00000
     17      12.4500      0.00000
     18      12.6804      0.00000
     19      13.7560      0.00000
     20      15.6661      0.00000
     21      15.9331      0.00000
     22      16.5058      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5642      2.00000
      2      -5.9679      2.00000
      3      -5.7824      2.00000
      4      -5.6621      2.00000
      5      -4.2208      2.00000
      6      -3.2090      2.00000
      7      -2.4211      2.00000
      8      -0.7424      2.00000
      9       3.1614      2.00000
     10       3.6035      2.00000
     11       3.9774      2.00000
     12       5.6133      2.00000
     13       6.1651      2.00000
     14       7.1361      2.00000
     15       7.8710      2.00000
     16       9.7597      1.99988
     17      11.3857      0.00000
     18      13.2820      0.00000
     19      13.5945      0.00000
     20      14.6532      0.00000
     21      15.8433      0.00000
     22      16.4114      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3060      2.00000
      2      -6.9050      2.00000
      3      -6.2429      2.00000
      4      -5.3411      2.00000
      5      -2.7157      2.00000
      6      -2.3306      2.00000
      7      -2.3144      2.00000
      8      -1.9443      2.00000
      9       1.9154      2.00000
     10       3.6149      2.00000
     11       4.6422      2.00000
     12       5.2299      2.00000
     13       5.7528      2.00000
     14       6.7674      2.00000
     15       8.6207      2.00000
     16       9.9301      1.84951
     17      11.0835      0.00000
     18      13.4917      0.00000
     19      14.3706      0.00000
     20      14.5623      0.00000
     21      16.2317      0.00000
     22      16.6128      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8208      2.00000
      2      -7.4106      2.00000
      3      -6.9561      2.00000
      4      -6.7544      2.00000
      5      -0.3847      2.00000
      6       0.5224      2.00000
      7       0.7566      2.00000
      8       1.7774      2.00000
      9       1.8684      2.00000
     10       2.6175      2.00000
     11       3.2933      2.00000
     12       4.2508      2.00000
     13       5.2184      2.00000
     14       5.9706      2.00000
     15       8.0138      2.00000
     16       8.0843      2.00000
     17      10.4472      0.00000
     18      13.2484      0.00000
     19      14.6763      0.00000
     20      15.3923      0.00000
     21      15.7789      0.00000
     22      17.7779      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4318      2.00000
      2      -8.0525      2.00000
      3      -4.8999      2.00000
      4      -4.8584      2.00000
      5      -3.3583      2.00000
      6      -1.8712      2.00000
      7       1.0699      2.00000
      8       1.3324      2.00000
      9       3.1191      2.00000
     10       3.9333      2.00000
     11       4.2901      2.00000
     12       4.6344      2.00000
     13       5.2944      2.00000
     14       6.3894      2.00000
     15       6.6204      2.00000
     16       6.7645      2.00000
     17      12.3276      0.00000
     18      13.8308      0.00000
     19      14.7111      0.00000
     20      14.7689      0.00000
     21      15.6385      0.00000
     22      16.8325      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9710      2.00000
      2      -6.7329      2.00000
      3      -6.1679      2.00000
      4      -4.7755      2.00000
      5      -2.7930      2.00000
      6      -2.3984      2.00000
      7      -1.3735      2.00000
      8       0.7636      2.00000
      9       1.0160      2.00000
     10       1.5875      2.00000
     11       2.0350      2.00000
     12       5.1357      2.00000
     13       5.4688      2.00000
     14       7.2712      2.00000
     15       7.5772      2.00000
     16       9.4143      2.00000
     17      12.7359      0.00000
     18      14.5282      0.00000
     19      14.8444      0.00000
     20      15.0059      0.00000
     21      17.2969      0.00000
     22      17.6320      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9686      2.00000
      2      -6.5810      2.00000
      3      -6.5486      2.00000
      4      -4.5746      2.00000
      5      -3.3532      2.00000
      6      -1.1260      2.00000
      7      -0.6342      2.00000
      8      -0.0307      2.00000
      9       0.1012      2.00000
     10       2.0961      2.00000
     11       2.8250      2.00000
     12       3.7583      2.00000
     13       4.6463      2.00000
     14       6.2170      2.00000
     15       8.5169      2.00000
     16      11.3918      0.00000
     17      13.1624      0.00000
     18      13.6517      0.00000
     19      14.2492      0.00000
     20      14.7817      0.00000
     21      17.5016      0.00000
     22      19.4553      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4497      2.00000
      2      -7.9586      2.00000
      3      -5.3384      2.00000
      4      -4.9902      2.00000
      5      -3.2563      2.00000
      6       0.3625      2.00000
      7       0.7828      2.00000
      8       1.1522      2.00000
      9       2.2375      2.00000
     10       3.2920      2.00000
     11       3.5653      2.00000
     12       3.6251      2.00000
     13       5.3714      2.00000
     14       5.5178      2.00000
     15       7.1124      2.00000
     16       9.3048      2.00000
     17      12.6619      0.00000
     18      13.1438      0.00000
     19      14.4346      0.00000
     20      14.5770      0.00000
     21      16.2050      0.00000
     22      16.6326      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
  9.482  12.592  -0.000  -0.001   0.000   0.001   0.004  -0.000
 12.592  16.722  -0.000  -0.001   0.000   0.002   0.005  -0.001
 -0.000  -0.000  -3.709  -0.001  -0.000   7.266   0.001   0.000
 -0.001  -0.001  -0.001  -3.710  -0.002   0.001   7.270   0.003
  0.000   0.000  -0.000  -0.002  -3.709   0.000   0.003   7.267
  0.001   0.002   7.266   0.001   0.000 -16.333  -0.004  -0.000
  0.004   0.005   0.001   7.270   0.003  -0.004 -16.345  -0.005
 -0.000  -0.001   0.000   0.003   7.267  -0.000  -0.005 -16.336
 total augmentation occupancy for first ion, spin component:           1
  6.737  -2.888  -0.021  -0.362   0.019  -0.003  -0.052   0.004
 -2.888   1.359   0.010   0.238  -0.026   0.001   0.026  -0.003
 -0.021   0.010   1.599  -0.059   0.015   0.131  -0.006   0.002
 -0.362   0.238  -0.059   1.268   0.054  -0.006   0.090   0.018
  0.019  -0.026   0.015   0.054   1.560   0.002   0.017   0.129
 -0.003   0.001   0.131  -0.006   0.002   0.013  -0.001   0.000
 -0.052   0.026  -0.006   0.090   0.017  -0.001   0.008   0.002
  0.004  -0.003   0.002   0.018   0.129   0.000   0.002   0.012


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


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1266: real time    0.1266
    STRESS:  cpu time    0.3005: real time    0.3015
    FORCOR:  cpu time    0.0307: real time    0.0307
    FORHAR:  cpu time    0.0075: real time    0.0075
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -395.07039  -392.03980  -589.26472    -2.76611   -13.13772    93.95511
  Hartree    46.97517    47.03634     6.70501    -2.95768    -1.28911    19.30613
  E(xc)    -119.65482  -119.70083  -120.07487    -0.04317     0.10406     0.51095
  Local    -114.89702  -117.69292   105.60767     7.15577    14.20137  -105.37777
  n-local   -22.28784   -23.93603   -21.43844    -0.29241     0.51983     2.18926
  augment    -2.53113    -2.51930    -2.54378    -0.00142    -0.01235    -0.03923
  Kinetic   492.21222   501.84144   509.99539     1.12061     0.44671   -35.26143
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.26391     3.97879    -0.02384     2.21560     0.83278   -24.71698
  in kB    -144.22207   134.57835    -0.80653    74.94035    28.16796  -836.02507
  external pressure =       -3.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.449E+01 0.579E+00 -.222E+02   -.438E+01 -.587E-01 0.233E+02   0.126E+01 0.311E+00 -.198E+01   -.469E-04 0.864E-04 -.448E-07
   -.449E+01 -.579E+00 0.222E+02   0.438E+01 0.587E-01 -.233E+02   -.126E+01 -.311E+00 0.198E+01   0.469E-04 -.864E-04 0.448E-07
   0.449E+01 0.579E+00 -.222E+02   -.438E+01 -.587E-01 0.233E+02   0.126E+01 0.311E+00 -.198E+01   -.469E-04 0.864E-04 -.448E-07
   -.449E+01 -.579E+00 0.222E+02   0.438E+01 0.587E-01 -.233E+02   -.126E+01 -.311E+00 0.198E+01   0.469E-04 -.864E-04 0.448E-07
   0.449E+01 0.579E+00 -.222E+02   -.438E+01 -.587E-01 0.233E+02   0.126E+01 0.311E+00 -.198E+01   -.469E-04 0.864E-04 -.448E-07
   -.449E+01 -.579E+00 0.222E+02   0.438E+01 0.587E-01 -.233E+02   -.126E+01 -.311E+00 0.198E+01   0.469E-04 -.864E-04 0.448E-07
   0.449E+01 0.579E+00 -.222E+02   -.438E+01 -.587E-01 0.233E+02   0.126E+01 0.311E+00 -.198E+01   -.469E-04 0.864E-04 -.448E-07
   -.449E+01 -.579E+00 0.222E+02   0.438E+01 0.587E-01 -.233E+02   -.126E+01 -.311E+00 0.198E+01   0.469E-04 -.864E-04 0.448E-07
 -----------------------------------------------------------------------------------------------
   0.767E-12 -.163E-11 -.179E-11   -.266E-14 -.126E-13 -.355E-14   -.222E-15 -.111E-15 0.200E-14   0.785E-14 0.478E-14 -.107E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.77799     -1.98722     -0.98296         1.372138      0.831489     -0.883245
      2.21286     -2.54094     -0.99879        -1.372138     -0.831489      0.883245
      2.05925     -0.59470      1.36008         1.372138      0.831489     -0.883245
      3.49411     -1.14842      1.34425        -1.372138     -0.831489      0.883245
      1.61169      0.29779     -1.10797         1.372138      0.831489     -0.883245
      3.04656     -0.25593     -1.12380        -1.372138     -0.831489      0.883245
      3.24331     -1.59197     -0.44484         1.372138      0.831489     -0.883245
      4.67817     -2.14569     -0.46067        -1.372138     -0.831489      0.883245
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.60262178 eV

  energy  without entropy=      -65.59565013  energy(sigma->0) =      -65.59913595
 
 d Force =-0.2436539E-01[-0.192E+00, 0.143E+00]  d Energy =-0.7607676E-01 0.517E-01
 d Force =-0.5171672E+01[-0.807E+01,-0.227E+01]  d Ewald  =-0.5093221E+01-0.785E-01


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


    POTLOK:  cpu time    0.0442: real time    0.0442


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




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


    WAVPRE:  cpu time    0.0092: real time    0.0092
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0319: real time    0.0319
     LOOP+:  cpu time    6.8908: real time    6.8944


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


    POTLOK:  cpu time    0.0397: real time    0.0397
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.7734: real time    0.7734
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0704: real time    0.0704
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8885: real time    0.8885

 eigenvalue-minimisations  :  1570
 total energy-change (2. order) :-0.6925016E-01  (-0.2616893E+01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6815978 magnetization 

 Broyden mixing:
  rms(total) = 0.10641E+00    rms(broyden)= 0.10638E+00
  rms(prec ) = 0.20230E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.99619277
  -Hartree energ DENC   =       -99.15421705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.94377277
  PAW double counting   =      2727.63035201    -2732.87541634
  entropy T*S    EENTRO =        -0.00377038
  eigenvalues    EBANDS =        19.59138952
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.67187204 eV

  energy without entropy =      -65.66810166  energy(sigma->0) =      -65.66998685


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




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


    POTLOK:  cpu time    0.0404: real time    0.0405
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.8992: real time    0.8995
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.0054: real time    1.0057

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.2598915E-01  (-0.4617354E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6812784 magnetization 

 Broyden mixing:
  rms(total) = 0.70111E-01    rms(broyden)= 0.70108E-01
  rms(prec ) = 0.13113E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1517
  1.1517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.99619277
  -Hartree energ DENC   =       -99.19886436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.94687649
  PAW double counting   =      2742.95564432    -2748.19175232
  entropy T*S    EENTRO =        -0.00422573
  eigenvalues    EBANDS =        19.59844299
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.69786119 eV

  energy without entropy =      -65.69363546  energy(sigma->0) =      -65.69574833


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




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


    POTLOK:  cpu time    0.0348: real time    0.0348
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.6140: real time    0.6140
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0486: real time    0.0486
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7015: real time    0.7015

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) : 0.1012592E-01  (-0.2076249E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6811014 magnetization 

 Broyden mixing:
  rms(total) = 0.17144E-01    rms(broyden)= 0.17143E-01
  rms(prec ) = 0.25808E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6019
  1.0346  2.1691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.99619277
  -Hartree energ DENC   =       -99.40976199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.96395788
  PAW double counting   =      2706.15896792    -2711.39766094
  entropy T*S    EENTRO =        -0.00492445
  eigenvalues    EBANDS =        19.80566889
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.68773527 eV

  energy without entropy =      -65.68281082  energy(sigma->0) =      -65.68527305


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




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


    POTLOK:  cpu time    0.0295: real time    0.0295
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5850: real time    0.5850
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0487: real time    0.0487
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6670: real time    0.6670

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.2654239E-03  (-0.3900454E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6810814 magnetization 

 Broyden mixing:
  rms(total) = 0.80456E-02    rms(broyden)= 0.80456E-02
  rms(prec ) = 0.11164E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6774
  0.9811  2.0255  2.0255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.99619277
  -Hartree energ DENC   =       -99.44960313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.96719443
  PAW double counting   =      2695.44167808    -2700.67991617
  entropy T*S    EENTRO =        -0.00503705
  eigenvalues    EBANDS =        19.84166570
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.68800069 eV

  energy without entropy =      -65.68296365  energy(sigma->0) =      -65.68548217


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




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


    POTLOK:  cpu time    0.0291: real time    0.0291
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6149: real time    0.6152
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.7056: real time    0.7059

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6200487E-05  (-0.1764878E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6811069 magnetization 

 Broyden mixing:
  rms(total) = 0.19720E-02    rms(broyden)= 0.19720E-02
  rms(prec ) = 0.35927E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6357
  2.6034  1.7987  0.9839  1.1567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.99619277
  -Hartree energ DENC   =       -99.45076441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.96721622
  PAW double counting   =      2687.79381991    -2693.03102731
  entropy T*S    EENTRO =        -0.00498972
  eigenvalues    EBANDS =        19.84172098
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.68800689 eV

  energy without entropy =      -65.68301718  energy(sigma->0) =      -65.68551204


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




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


    POTLOK:  cpu time    0.0351: real time    0.0351
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.8348: real time    0.8348
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0701: real time    0.0701
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.9452: real time    0.9453

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) : 0.6805922E-05  (-0.2493725E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6811027 magnetization 

 Broyden mixing:
  rms(total) = 0.28281E-03    rms(broyden)= 0.28280E-03
  rms(prec ) = 0.47319E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6333
  2.4986  2.0528  0.9934  1.4363  1.1856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.99619277
  -Hartree energ DENC   =       -99.45971857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.96796275
  PAW double counting   =      2686.10860541    -2691.34586441
  entropy T*S    EENTRO =        -0.00501476
  eigenvalues    EBANDS =        19.85001207
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.68800009 eV

  energy without entropy =      -65.68298533  energy(sigma->0) =      -65.68549271


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




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


    POTLOK:  cpu time    0.0485: real time    0.0485
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.6083: real time    0.6083
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.6614: real time    0.6614

 eigenvalue-minimisations  :  1036
 total energy-change (2. order) :-0.1222234E-06  (-0.1031033E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6811027 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1379.99619277
  -Hartree energ DENC   =       -99.45942573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.96794084
  PAW double counting   =      2686.29717151    -2691.53442515
  entropy T*S    EENTRO =        -0.00501124
  eigenvalues    EBANDS =        19.84973213
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.68800021 eV

  energy without entropy =      -65.68298897  energy(sigma->0) =      -65.68549459


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.1765       2 -46.1765       3 -46.1765       4 -46.1765       5 -46.1765
       6 -46.1765       7 -46.1765       8 -46.1765
 
 
 
 E-fermi :  10.0160     XC(G=0): -13.1535     alpha+bet :-16.9267

 Fermi energy:        10.0160449452

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2959      2.00000
      2      -6.8069      2.00000
      3      -5.3430      2.00000
      4      -3.2421      2.00000
      5      -2.7872      2.00000
      6      -1.0245      2.00000
      7      -0.2355      2.00000
      8       1.1031      2.00000
      9       2.6320      2.00000
     10       2.8430      2.00000
     11       4.4650      2.00000
     12       4.7280      2.00000
     13       5.1787      2.00000
     14       5.7610      2.00000
     15       8.0869      2.00000
     16       9.2797      2.00000
     17       9.9294      1.77957
     18      12.3806      0.00000
     19      13.9118      0.00000
     20      15.4770      0.00000
     21      16.1287      0.00000
     22      16.8938      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7212      2.00000
      2      -6.9872      2.00000
      3      -5.7981      2.00000
      4      -4.3561      2.00000
      5      -1.8810      2.00000
      6      -1.4310      2.00000
      7       0.2300      2.00000
      8       1.2868      2.00000
      9       1.6043      2.00000
     10       2.2198      2.00000
     11       3.8442      2.00000
     12       4.0014      2.00000
     13       4.1626      2.00000
     14       5.0031      2.00000
     15       5.5518      2.00000
     16       6.9109      2.00000
     17      11.7920      0.00000
     18      12.1222      0.00000
     19      16.2329      0.00000
     20      17.2075      0.00000
     21      18.1939      0.00000
     22      19.6230      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8638      2.00000
      2      -6.7729      2.00000
      3      -5.1256      2.00000
      4      -4.8318      2.00000
      5      -2.6153      2.00000
      6      -0.7902      2.00000
      7       0.2989      2.00000
      8       0.4930      2.00000
      9       1.7490      2.00000
     10       2.8897      2.00000
     11       3.1874      2.00000
     12       4.0909      2.00000
     13       4.3401      2.00000
     14       4.4445      2.00000
     15       5.6570      2.00000
     16       7.5935      2.00000
     17      11.0377      0.00000
     18      13.3234      0.00000
     19      16.9857      0.00000
     20      17.5149      0.00000
     21      17.7582      0.00000
     22      17.9342      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3447      2.00000
      2      -6.5998      2.00000
      3      -5.3562      2.00000
      4      -3.1273      2.00000
      5      -3.0924      2.00000
      6      -0.9144      2.00000
      7       0.1028      2.00000
      8       1.2273      2.00000
      9       2.3260      2.00000
     10       2.5081      2.00000
     11       3.2316      2.00000
     12       4.4695      2.00000
     13       5.8050      2.00000
     14       7.0819      2.00000
     15       7.3225      2.00000
     16       9.1594      2.00000
     17      10.4894      0.00000
     18      13.1665      0.00000
     19      15.1886      0.00000
     20      15.2141      0.00000
     21      15.3558      0.00000
     22      16.0490      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3484      2.00000
      2      -9.1153      2.00000
      3      -5.1128      2.00000
      4      -3.1351      2.00000
      5      -1.3603      2.00000
      6      -0.3438      2.00000
      7       0.8157      2.00000
      8       1.3744      2.00000
      9       1.4014      2.00000
     10       2.9328      2.00000
     11       3.0598      2.00000
     12       4.6559      2.00000
     13       4.9899      2.00000
     14       6.1370      2.00000
     15       6.5992      2.00000
     16       9.0690      2.00000
     17      10.9052      0.00000
     18      13.0261      0.00000
     19      14.0511      0.00000
     20      17.2008      0.00000
     21      17.3763      0.00000
     22      17.4299      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7309      2.00000
      2      -7.8461      2.00000
      3      -6.3352      2.00000
      4      -4.9981      2.00000
      5      -2.5341      2.00000
      6      -0.2544      2.00000
      7       0.6478      2.00000
      8       1.5269      2.00000
      9       1.8516      2.00000
     10       2.3132      2.00000
     11       2.3896      2.00000
     12       4.2280      2.00000
     13       4.9868      2.00000
     14       5.4105      2.00000
     15       6.3673      2.00000
     16       7.6514      2.00000
     17      10.9589      0.00000
     18      13.1429      0.00000
     19      13.9839      0.00000
     20      17.3892      0.00000
     21      17.9616      0.00000
     22      18.4057      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0578      2.00000
      2      -7.4046      2.00000
      3      -5.8126      2.00000
      4      -5.7725      2.00000
      5      -1.2540      2.00000
      6      -0.7323      2.00000
      7      -0.0775      2.00000
      8       1.6106      2.00000
      9       1.6803      2.00000
     10       1.8514      2.00000
     11       1.8781      2.00000
     12       4.5023      2.00000
     13       5.4456      2.00000
     14       5.9488      2.00000
     15       6.4457      2.00000
     16       7.4432      2.00000
     17      10.5443      0.00000
     18      13.7614      0.00000
     19      15.5716      0.00000
     20      16.2229      0.00000
     21      17.5386      0.00000
     22      17.8450      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4564      2.00000
      2      -8.9796      2.00000
      3      -5.2808      2.00000
      4      -2.3193      2.00000
      5      -1.5610      2.00000
      6       0.0069      2.00000
      7       0.3333      2.00000
      8       0.5058      2.00000
      9       1.3004      2.00000
     10       3.3289      2.00000
     11       3.6365      2.00000
     12       3.9333      2.00000
     13       4.3715      2.00000
     14       6.1029      2.00000
     15       7.9773      2.00000
     16       8.6758      2.00000
     17      10.0710      0.43691
     18      14.9063      0.00000
     19      15.8607      0.00000
     20      16.7631      0.00000
     21      16.9333      0.00000
     22      17.0676      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6680      2.00000
      2      -8.5808      2.00000
      3      -4.2726      2.00000
      4      -3.7618      2.00000
      5      -2.2053      2.00000
      6      -1.2079      2.00000
      7      -0.3690      2.00000
      8       2.0025      2.00000
      9       2.3094      2.00000
     10       3.9966      2.00000
     11       4.0799      2.00000
     12       4.1987      2.00000
     13       5.4273      2.00000
     14       6.1618      2.00000
     15       6.8429      2.00000
     16       7.6377      2.00000
     17      11.8254      0.00000
     18      13.7908      0.00000
     19      15.4190      0.00000
     20      15.4229      0.00000
     21      16.3289      0.00000
     22      16.6808      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2528      2.00000
      2      -6.9536      2.00000
      3      -6.1459      2.00000
      4      -5.0815      2.00000
      5      -2.0725      2.00000
      6      -1.8472      2.00000
      7      -0.6663      2.00000
      8       1.7341      2.00000
      9       2.0004      2.00000
     10       3.1768      2.00000
     11       3.2414      2.00000
     12       4.5386      2.00000
     13       4.6969      2.00000
     14       4.9975      2.00000
     15       7.3695      2.00000
     16       7.5651      2.00000
     17      11.9075      0.00000
     18      13.7121      0.00000
     19      14.5373      0.00000
     20      15.1470      0.00000
     21      16.6057      0.00000
     22      17.0676      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0192      2.00000
      2      -7.4707      2.00000
      3      -6.6670      2.00000
      4      -4.1749      2.00000
      5      -1.9926      2.00000
      6      -0.7652      2.00000
      7      -0.2620      2.00000
      8       0.7348      2.00000
      9       0.9288      2.00000
     10       2.8157      2.00000
     11       3.2526      2.00000
     12       4.3006      2.00000
     13       5.0519      2.00000
     14       5.1088      2.00000
     15       6.1006      2.00000
     16       9.7673      1.99957
     17      12.0280      0.00000
     18      12.8836      0.00000
     19      13.9002      0.00000
     20      16.0836      0.00000
     21      17.0013      0.00000
     22      17.0116      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5967      2.00000
      2      -8.7499      2.00000
      3      -4.6910      2.00000
      4      -3.4899      2.00000
      5      -1.8234      2.00000
      6      -0.1333      2.00000
      7      -0.0408      2.00000
      8       1.2063      2.00000
      9       2.0079      2.00000
     10       3.3093      2.00000
     11       3.4849      2.00000
     12       4.4348      2.00000
     13       4.5556      2.00000
     14       5.5732      2.00000
     15       7.4194      2.00000
     16       9.4836      2.00000
     17      12.2162      0.00000
     18      12.6158      0.00000
     19      15.0083      0.00000
     20      15.4441      0.00000
     21      16.4645      0.00000
     22      16.5818      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4022      2.00000
      2      -6.0691      2.00000
      3      -4.8580      2.00000
      4      -3.7514      2.00000
      5      -3.4061      2.00000
      6      -1.8265      2.00000
      7      -1.4221      2.00000
      8       2.6875      2.00000
      9       3.2022      2.00000
     10       3.2843      2.00000
     11       4.1371      2.00000
     12       4.9151      2.00000
     13       5.3656      2.00000
     14       6.2309      2.00000
     15       7.9352      2.00000
     16       8.9109      2.00000
     17       9.6185      2.00000
     18      13.8797      0.00000
     19      14.1215      0.00000
     20      14.8611      0.00000
     21      15.7506      0.00000
     22      16.2392      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8931      2.00000
      2      -6.9153      2.00000
      3      -4.5592      2.00000
      4      -4.0402      2.00000
      5      -3.1411      2.00000
      6      -2.6437      2.00000
      7      -0.1919      2.00000
      8       1.6594      2.00000
      9       2.2196      2.00000
     10       2.9220      2.00000
     11       3.3392      2.00000
     12       3.3448      2.00000
     13       3.7282      2.00000
     14       5.9889      2.00000
     15       6.5332      2.00000
     16       7.5301      2.00000
     17      10.8389      0.00000
     18      13.1954      0.00000
     19      16.6880      0.00000
     20      17.0662      0.00000
     21      17.1014      0.00000
     22      17.1950      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8512      2.00000
      2      -7.0560      2.00000
      3      -5.2100      2.00000
      4      -3.7873      2.00000
      5      -2.5343      2.00000
      6      -1.9249      2.00000
      7       0.6882      2.00000
      8       0.8112      2.00000
      9       1.0674      2.00000
     10       2.5687      2.00000
     11       2.6021      2.00000
     12       4.1207      2.00000
     13       4.8222      2.00000
     14       4.9048      2.00000
     15       5.4079      2.00000
     16       9.5086      2.00000
     17      11.5449      0.00000
     18      12.2888      0.00000
     19      15.3462      0.00000
     20      16.5496      0.00000
     21      17.1478      0.00000
     22      18.3514      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3918      2.00000
      2      -6.2925      2.00000
      3      -4.7603      2.00000
      4      -3.9044      2.00000
      5      -3.4968      2.00000
      6      -1.5910      2.00000
      7       0.1928      2.00000
      8       1.7070      2.00000
      9       2.8795      2.00000
     10       2.9193      2.00000
     11       3.4167      2.00000
     12       4.1596      2.00000
     13       5.6890      2.00000
     14       6.8853      2.00000
     15       7.1749      2.00000
     16      10.0725      0.42467
     17      11.3365      0.00000
     18      12.6725      0.00000
     19      13.5015      0.00000
     20      13.7847      0.00000
     21      15.9837      0.00000
     22      17.3225      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1112      2.00000
      2      -8.3433      2.00000
      3      -6.3594      2.00000
      4      -3.0043      2.00000
      5      -2.4902      2.00000
      6      -1.2542      2.00000
      7       0.0630      2.00000
      8       2.2001      2.00000
      9       2.2329      2.00000
     10       3.4479      2.00000
     11       4.4367      2.00000
     12       4.9600      2.00000
     13       4.9732      2.00000
     14       6.2527      2.00000
     15       6.6321      2.00000
     16       7.3463      2.00000
     17      11.3731      0.00000
     18      12.5887      0.00000
     19      14.5927      0.00000
     20      16.5493      0.00000
     21      17.2144      0.00000
     22      17.3162      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.5448      2.00000
      2      -6.9980      2.00000
      3      -6.0275      2.00000
      4      -5.8971      2.00000
      5      -1.4378      2.00000
      6      -1.1228      2.00000
      7      -1.0664      2.00000
      8       0.5257      2.00000
      9       0.6246      2.00000
     10       1.6923      2.00000
     11       2.2213      2.00000
     12       3.4837      2.00000
     13       6.6386      2.00000
     14       7.3780      2.00000
     15       7.7869      2.00000
     16       7.9676      2.00000
     17      12.6167      0.00000
     18      12.9722      0.00000
     19      15.9106      0.00000
     20      17.4710      0.00000
     21      17.5469      0.00000
     22      18.6410      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7762      2.00000
      2      -7.0062      2.00000
      3      -5.7889      2.00000
      4      -5.2814      2.00000
      5      -3.0192      2.00000
      6      -0.5483      2.00000
      7      -0.2347      2.00000
      8       0.0995      2.00000
      9       1.0298      2.00000
     10       1.2517      2.00000
     11       2.6702      2.00000
     12       2.8847      2.00000
     13       5.9462      2.00000
     14       6.0730      2.00000
     15       8.6851      2.00000
     16       9.7882      1.99873
     17      12.7357      0.00000
     18      13.1958      0.00000
     19      16.1649      0.00000
     20      16.5446      0.00000
     21      16.9246      0.00000
     22      18.5904      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1956      2.00000
      2      -8.3052      2.00000
      3      -6.1439      2.00000
      4      -3.3545      2.00000
      5      -1.8404      2.00000
      6      -1.8334      2.00000
      7       1.2103      2.00000
      8       1.3375      2.00000
      9       2.7890      2.00000
     10       3.1935      2.00000
     11       3.4626      2.00000
     12       3.9338      2.00000
     13       5.4036      2.00000
     14       5.6417      2.00000
     15       6.5704      2.00000
     16       9.5188      2.00000
     17      11.4499      0.00000
     18      13.2666      0.00000
     19      15.1387      0.00000
     20      15.1973      0.00000
     21      16.6093      0.00000
     22      17.0720      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0220      2.00000
      2      -8.4407      2.00000
      3      -7.8903      2.00000
      4      -4.9863      2.00000
      5      -1.3695      2.00000
      6       0.8322      2.00000
      7       1.5966      2.00000
      8       1.7254      2.00000
      9       2.0942      2.00000
     10       3.0262      2.00000
     11       4.1147      2.00000
     12       5.1395      2.00000
     13       5.7905      2.00000
     14       5.7979      2.00000
     15       5.8408      2.00000
     16       7.0376      2.00000
     17      11.3390      0.00000
     18      11.5104      0.00000
     19      15.2606      0.00000
     20      16.8273      0.00000
     21      17.2616      0.00000
     22      17.6882      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4092      2.00000
      2      -7.3705      2.00000
      3      -6.6305      2.00000
      4      -5.3602      2.00000
      5      -3.2066      2.00000
      6      -3.0018      2.00000
      7      -1.7540      2.00000
      8      -0.2822      2.00000
      9       2.8756      2.00000
     10       3.7266      2.00000
     11       3.8487      2.00000
     12       5.1130      2.00000
     13       6.8080      2.00000
     14       7.1275      2.00000
     15       7.7410      2.00000
     16       8.9735      2.00000
     17       9.9829      1.36061
     18      12.7468      0.00000
     19      15.2533      0.00000
     20      16.3883      0.00000
     21      16.6604      0.00000
     22      16.8630      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.8323      2.00000
      2      -6.9902      2.00000
      3      -6.9108      2.00000
      4      -4.6904      2.00000
      5      -2.8578      2.00000
      6      -2.7445      2.00000
      7      -2.2179      2.00000
      8      -0.9795      2.00000
      9       2.9891      2.00000
     10       3.5774      2.00000
     11       4.0834      2.00000
     12       4.6987      2.00000
     13       5.5212      2.00000
     14       7.3637      2.00000
     15       8.7432      2.00000
     16       9.7336      1.99994
     17      10.5181      0.00000
     18      12.5742      0.00000
     19      15.5210      0.00000
     20      15.7329      0.00000
     21      15.9073      0.00000
     22      17.2950      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1664      2.00000
      2      -8.3226      2.00000
      3      -7.9352      2.00000
      4      -4.7408      2.00000
      5      -1.1048      2.00000
      6       0.5452      2.00000
      7       1.2978      2.00000
      8       1.8719      2.00000
      9       2.6885      2.00000
     10       2.9233      2.00000
     11       3.7659      2.00000
     12       4.3492      2.00000
     13       4.5060      2.00000
     14       5.1178      2.00000
     15       6.9893      2.00000
     16       8.6458      2.00000
     17      10.6329      0.00000
     18      12.9916      0.00000
     19      15.8735      0.00000
     20      16.3251      0.00000
     21      16.6638      0.00000
     22      17.6479      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8053      2.00000
      2      -7.1347      2.00000
      3      -6.8489      2.00000
      4      -6.6736      2.00000
      5      -0.7028      2.00000
      6      -0.5914      2.00000
      7      -0.0977      2.00000
      8       2.9887      2.00000
      9       3.6051      2.00000
     10       3.7550      2.00000
     11       4.4900      2.00000
     12       5.2128      2.00000
     13       5.2350      2.00000
     14       5.4826      2.00000
     15       5.5438      2.00000
     16       6.8827      2.00000
     17      12.7723      0.00000
     18      13.1429      0.00000
     19      14.0130      0.00000
     20      15.5704      0.00000
     21      16.0408      0.00000
     22      16.4344      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4617      2.00000
      2      -6.1044      2.00000
      3      -5.7275      2.00000
      4      -5.5470      2.00000
      5      -3.7119      2.00000
      6      -3.1044      2.00000
      7      -2.3811      2.00000
      8      -0.8835      2.00000
      9       3.3319      2.00000
     10       3.6223      2.00000
     11       4.0817      2.00000
     12       5.8381      2.00000
     13       6.0424      2.00000
     14       6.7503      2.00000
     15       8.7040      2.00000
     16       9.3773      2.00000
     17      11.7696      0.00000
     18      13.0944      0.00000
     19      13.8579      0.00000
     20      14.9530      0.00000
     21      16.2885      0.00000
     22      16.3520      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2704      2.00000
      2      -6.7150      2.00000
      3      -6.1683      2.00000
      4      -5.2003      2.00000
      5      -2.6993      2.00000
      6      -2.5686      2.00000
      7      -2.3540      2.00000
      8      -1.5958      2.00000
      9       2.3752      2.00000
     10       3.8361      2.00000
     11       4.7566      2.00000
     12       4.9846      2.00000
     13       5.5633      2.00000
     14       7.5121      2.00000
     15       8.1391      2.00000
     16      10.4485      0.00000
     17      10.7961      0.00000
     18      13.7559      0.00000
     19      14.4119      0.00000
     20      14.5733      0.00000
     21      16.0663      0.00000
     22      16.5812      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7629      2.00000
      2      -7.3398      2.00000
      3      -6.8321      2.00000
      4      -6.6756      2.00000
      5      -0.5069      2.00000
      6       0.3164      2.00000
      7       0.6843      2.00000
      8       2.2583      2.00000
      9       2.3845      2.00000
     10       3.2678      2.00000
     11       3.5446      2.00000
     12       4.4192      2.00000
     13       5.2586      2.00000
     14       5.3658      2.00000
     15       7.5161      2.00000
     16       7.9314      2.00000
     17      11.1038      0.00000
     18      13.7890      0.00000
     19      14.5604      0.00000
     20      15.2773      0.00000
     21      16.0924      0.00000
     22      17.0386      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3720      2.00000
      2      -7.9933      2.00000
      3      -4.8274      2.00000
      4      -4.6430      2.00000
      5      -3.4900      2.00000
      6      -1.4716      2.00000
      7       1.3128      2.00000
      8       1.3486      2.00000
      9       2.8702      2.00000
     10       4.2535      2.00000
     11       4.5757      2.00000
     12       4.7256      2.00000
     13       4.9600      2.00000
     14       6.0055      2.00000
     15       6.3430      2.00000
     16       7.5497      2.00000
     17      12.7500      0.00000
     18      14.3699      0.00000
     19      14.8840      0.00000
     20      15.1139      0.00000
     21      15.3681      0.00000
     22      16.3817      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8885      2.00000
      2      -6.6911      2.00000
      3      -6.1918      2.00000
      4      -4.5034      2.00000
      5      -2.5248      2.00000
      6      -2.3426      2.00000
      7      -1.1419      2.00000
      8       0.5029      2.00000
      9       0.9022      2.00000
     10       1.8271      2.00000
     11       2.0475      2.00000
     12       4.9217      2.00000
     13       5.9984      2.00000
     14       6.9061      2.00000
     15       8.3968      2.00000
     16       8.9054      2.00000
     17      13.2241      0.00000
     18      14.5089      0.00000
     19      15.0907      0.00000
     20      15.3428      0.00000
     21      17.2602      0.00000
     22      17.6848      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9213      2.00000
      2      -6.4330      2.00000
      3      -6.4134      2.00000
      4      -4.5838      2.00000
      5      -3.2019      2.00000
      6      -1.3478      2.00000
      7      -0.3333      2.00000
      8       0.0379      2.00000
      9       0.3927      2.00000
     10       1.9034      2.00000
     11       2.7418      2.00000
     12       3.7820      2.00000
     13       5.1687      2.00000
     14       6.8597      2.00000
     15       8.1150      2.00000
     16      10.8198      0.00000
     17      13.6061      0.00000
     18      13.9287      0.00000
     19      14.0900      0.00000
     20      15.3039      0.00000
     21      17.0963      0.00000
     22      18.7117      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3953      2.00000
      2      -7.8859      2.00000
      3      -5.1546      2.00000
      4      -4.8184      2.00000
      5      -3.3647      2.00000
      6       0.0791      2.00000
      7       1.1805      2.00000
      8       1.1987      2.00000
      9       2.1454      2.00000
     10       3.6726      2.00000
     11       4.0899      2.00000
     12       4.1027      2.00000
     13       5.2464      2.00000
     14       5.5047      2.00000
     15       6.7606      2.00000
     16       9.0744      2.00000
     17      13.0346      0.00000
     18      13.2911      0.00000
     19      14.5246      0.00000
     20      15.1099      0.00000
     21      16.0473      0.00000
     22      16.2004      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
  9.478  12.587  -0.000  -0.001   0.000   0.000   0.002  -0.001
 12.587  16.715  -0.000  -0.001   0.000   0.000   0.003  -0.001
 -0.000  -0.000  -3.706  -0.000   0.000   7.261   0.000  -0.000
 -0.001  -0.001  -0.000  -3.707  -0.001   0.000   7.265   0.003
  0.000   0.000   0.000  -0.001  -3.706  -0.000   0.003   7.262
  0.000   0.000   7.261   0.000  -0.000 -16.325  -0.002   0.000
  0.002   0.003   0.000   7.265   0.003  -0.002 -16.336  -0.006
 -0.001  -0.001  -0.000   0.003   7.262   0.000  -0.006 -16.327
 total augmentation occupancy for first ion, spin component:           1
  6.631  -2.831   0.025  -0.308   0.129   0.004  -0.045   0.020
 -2.831   1.326  -0.015   0.195  -0.085  -0.002   0.022  -0.011
  0.025  -0.015   1.565  -0.059  -0.039   0.126  -0.007  -0.006
 -0.308   0.195  -0.059   1.297   0.023  -0.007   0.095   0.015
  0.129  -0.085  -0.039   0.023   1.550  -0.006   0.015   0.126
  0.004  -0.002   0.126  -0.007  -0.006   0.012  -0.001  -0.001
 -0.045   0.022  -0.007   0.095   0.015  -0.001   0.009   0.002
  0.020  -0.011  -0.006   0.015   0.126  -0.001   0.002   0.012


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


    CHARGE:  cpu time    0.0861: real time    0.0863
    FORLOC:  cpu time    0.0034: real time    0.0034
    FORNL :  cpu time    0.1909: real time    0.1909
    STRESS:  cpu time    0.3019: real time    0.3019
    FORCOR:  cpu time    0.0292: real time    0.0292
    FORHAR:  cpu time    0.0075: real time    0.0075
    MIXING:  cpu time    0.0010: real time    0.0010
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -408.90656  -416.46929  -554.62218   -37.28018   -15.37078    82.69038
  Hartree    43.77399    42.09867    13.58728    -8.97054    -1.14994    17.90323
  E(xc)    -119.63491  -119.68456  -119.87365    -0.13689     0.09622     0.53126
  Local     -98.80585   -90.65792    66.47942    43.54011    14.59177   -94.92087
  n-local   -23.73150   -24.64990   -21.50762    -0.04576     0.35007     2.99267
  augment    -2.53793    -2.52175    -2.55506     0.01276    -0.00005    -0.03797
  Kinetic   496.71317   507.20704   499.40037     3.83108     1.07027   -40.10253
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.13967     6.31221    -8.10154     0.95057    -0.41243   -30.94383
  in kB     -72.37212   213.50361  -274.02589    32.15214   -13.94998 -1046.64151
  external pressure =      -44.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E+02 0.246E+01 -.198E+02   -.112E+02 -.236E+01 0.204E+02   0.881E+00 0.135E+00 -.997E+00   -.228E-03 0.481E-04 -.137E-03
   -.111E+02 -.246E+01 0.198E+02   0.112E+02 0.236E+01 -.204E+02   -.881E+00 -.135E+00 0.997E+00   0.228E-03 -.481E-04 0.137E-03
   0.111E+02 0.246E+01 -.198E+02   -.112E+02 -.236E+01 0.204E+02   0.881E+00 0.135E+00 -.997E+00   -.228E-03 0.481E-04 -.137E-03
   -.111E+02 -.246E+01 0.198E+02   0.112E+02 0.236E+01 -.204E+02   -.881E+00 -.135E+00 0.997E+00   0.228E-03 -.481E-04 0.137E-03
   0.111E+02 0.246E+01 -.198E+02   -.112E+02 -.236E+01 0.204E+02   0.881E+00 0.135E+00 -.997E+00   -.228E-03 0.481E-04 -.137E-03
   -.111E+02 -.246E+01 0.198E+02   0.112E+02 0.236E+01 -.204E+02   -.881E+00 -.135E+00 0.997E+00   0.228E-03 -.481E-04 0.137E-03
   0.111E+02 0.246E+01 -.198E+02   -.112E+02 -.236E+01 0.204E+02   0.881E+00 0.135E+00 -.997E+00   -.228E-03 0.481E-04 -.137E-03
   -.111E+02 -.246E+01 0.198E+02   0.112E+02 0.236E+01 -.204E+02   -.881E+00 -.135E+00 0.997E+00   0.228E-03 -.481E-04 0.137E-03
 -----------------------------------------------------------------------------------------------
   -.391E-12 0.120E-11 -.141E-12   0.355E-14 -.933E-14 0.355E-14   -.167E-14 -.278E-16 -.444E-15   0.151E-14 0.671E-14 -.919E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79681     -1.97159     -0.95454         0.747209      0.233569     -0.382941
      2.19404     -2.55657     -1.02721        -0.747209     -0.233569      0.382941
      2.07807     -0.57907      1.38850         0.747209      0.233569     -0.382941
      3.47529     -1.16405      1.31583        -0.747209     -0.233569      0.382941
      1.63051      0.31342     -1.07955         0.747209      0.233569     -0.382941
      3.02774     -0.27156     -1.15222        -0.747209     -0.233569      0.382941
      3.26213     -1.57633     -0.41642         0.747209      0.233569     -0.382941
      4.65935     -2.16132     -0.48909        -0.747209     -0.233569      0.382941
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.68800021 eV

  energy  without entropy=      -65.68298897  energy(sigma->0) =      -65.68549459
 
 d Force = 0.8220351E-01[ 0.546E-01, 0.110E+00]  d Energy = 0.8537843E-01-0.317E-02
 d Force = 0.3639694E+01[ 0.266E+01, 0.462E+01]  d Ewald  = 0.3623114E+01 0.166E-01


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


    POTLOK:  cpu time    0.0324: real time    0.0325


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




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


    WAVPRE:  cpu time    0.0064: real time    0.0064
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0228: real time    0.0228
     LOOP+:  cpu time    6.2629: real time    6.2639


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


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5478: real time    0.5479
       DOS:  cpu time    0.0005: real time    0.0004
    CHARGE:  cpu time    0.0503: real time    0.0503
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6302: real time    0.6302

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.6835876E-02  (-0.2332294E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6808741 magnetization 

 Broyden mixing:
  rms(total) = 0.25327E-01    rms(broyden)= 0.25314E-01
  rms(prec ) = 0.47765E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1380.70614573
  -Hartree energ DENC   =       -99.15912690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.94860583
  PAW double counting   =      2686.26600182    -2691.50325411
  entropy T*S    EENTRO =        -0.00383696
  eigenvalues    EBANDS =        20.27070987
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.69483596 eV

  energy without entropy =      -65.69099900  energy(sigma->0) =      -65.69291748


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




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


    POTLOK:  cpu time    0.0344: real time    0.0345
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6290: real time    0.6290
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0510: real time    0.0510
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7181: real time    0.7182

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.2535340E-02  (-0.3619900E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6807713 magnetization 

 Broyden mixing:
  rms(total) = 0.17074E-01    rms(broyden)= 0.17073E-01
  rms(prec ) = 0.31945E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6343
  1.6343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1380.70614573
  -Hartree energ DENC   =       -99.10411167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.94388138
  PAW double counting   =      2685.73709057    -2690.97184883
  entropy T*S    EENTRO =        -0.00385504
  eigenvalues    EBANDS =        20.21540780
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.69737130 eV

  energy without entropy =      -65.69351627  energy(sigma->0) =      -65.69544379


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




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


    POTLOK:  cpu time    0.0299: real time    0.0299
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.7648: real time    0.7654
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0717: real time    0.0717
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.8706: real time    0.8712

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) : 0.5647055E-03  (-0.1785028E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6808799 magnetization 

 Broyden mixing:
  rms(total) = 0.22722E-02    rms(broyden)= 0.22719E-02
  rms(prec ) = 0.38566E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6050
  1.0236  2.1863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1380.70614573
  -Hartree energ DENC   =       -99.05166392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.93926274
  PAW double counting   =      2677.50096224    -2682.73402915
  entropy T*S    EENTRO =        -0.00388595
  eigenvalues    EBANDS =        20.16648295
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.69680660 eV

  energy without entropy =      -65.69292065  energy(sigma->0) =      -65.69486363


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




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


    POTLOK:  cpu time    0.0394: real time    0.0394
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.8655: real time    0.8657
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0733: real time    0.0733
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.9833: real time    0.9834

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) :-0.1829869E-04  (-0.2375863E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6808624 magnetization 

 Broyden mixing:
  rms(total) = 0.18853E-02    rms(broyden)= 0.18853E-02
  rms(prec ) = 0.26228E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5697
  2.2760  1.0787  1.3546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1380.70614573
  -Hartree energ DENC   =       -99.05373519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.93940851
  PAW double counting   =      2677.06425813    -2682.29746057
  entropy T*S    EENTRO =        -0.00388307
  eigenvalues    EBANDS =        20.16852281
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.69682490 eV

  energy without entropy =      -65.69294183  energy(sigma->0) =      -65.69488336


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




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


    POTLOK:  cpu time    0.0414: real time    0.0415
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.7263: real time    0.7264
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.7716: real time    0.7717

 eigenvalue-minimisations  :  1594
 total energy-change (2. order) : 0.1744679E-06  (-0.3216161E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6808624 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1380.70614573
  -Hartree energ DENC   =       -99.05365022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.93934914
  PAW double counting   =      2675.46616697    -2680.69945608
  entropy T*S    EENTRO =        -0.00388102
  eigenvalues    EBANDS =        20.16858201
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.69682472 eV

  energy without entropy =      -65.69294371  energy(sigma->0) =      -65.69488421


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.1760       2 -46.1760       3 -46.1760       4 -46.1760       5 -46.1760
       6 -46.1760       7 -46.1760       8 -46.1760
 
 
 
 E-fermi :  10.1167     XC(G=0): -13.1556     alpha+bet :-16.9267

 Fermi energy:        10.1166890822

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2896      2.00000
      2      -6.7878      2.00000
      3      -5.3379      2.00000
      4      -3.2393      2.00000
      5      -2.8024      2.00000
      6      -0.9787      2.00000
      7      -0.0725      2.00000
      8       1.0550      2.00000
      9       2.6999      2.00000
     10       2.7298      2.00000
     11       4.3725      2.00000
     12       4.6593      2.00000
     13       5.2932      2.00000
     14       5.7579      2.00000
     15       8.2757      2.00000
     16       9.3438      2.00000
     17       9.7943      1.99999
     18      12.4762      0.00000
     19      13.9617      0.00000
     20      15.4767      0.00000
     21      15.8781      0.00000
     22      16.9573      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7134      2.00000
      2      -6.9790      2.00000
      3      -5.7640      2.00000
      4      -4.3971      2.00000
      5      -1.7369      2.00000
      6      -1.4792      2.00000
      7       0.2489      2.00000
      8       1.2227      2.00000
      9       1.7488      2.00000
     10       2.1791      2.00000
     11       3.9769      2.00000
     12       4.0509      2.00000
     13       4.0563      2.00000
     14       4.9258      2.00000
     15       5.5366      2.00000
     16       6.9203      2.00000
     17      11.7838      0.00000
     18      12.1770      0.00000
     19      16.3434      0.00000
     20      17.0536      0.00000
     21      18.2390      0.00000
     22      19.6005      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8569      2.00000
      2      -6.7598      2.00000
      3      -5.1384      2.00000
      4      -4.7783      2.00000
      5      -2.5686      2.00000
      6      -0.8986      2.00000
      7       0.3700      2.00000
      8       0.4569      2.00000
      9       1.8199      2.00000
     10       2.8249      2.00000
     11       3.3349      2.00000
     12       4.0633      2.00000
     13       4.3579      2.00000
     14       4.6052      2.00000
     15       5.5657      2.00000
     16       7.5257      2.00000
     17      11.0883      0.00000
     18      13.2251      0.00000
     19      16.9956      0.00000
     20      17.4996      0.00000
     21      17.9115      0.00000
     22      18.0521      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3385      2.00000
      2      -6.5879      2.00000
      3      -5.3318      2.00000
      4      -3.1277      2.00000
      5      -3.0637      2.00000
      6      -0.9252      2.00000
      7       0.2213      2.00000
      8       1.1198      2.00000
      9       2.3015      2.00000
     10       2.4464      2.00000
     11       3.3255      2.00000
     12       4.5746      2.00000
     13       5.7553      2.00000
     14       6.9982      2.00000
     15       7.5786      2.00000
     16       9.2257      2.00000
     17      10.3676      0.00039
     18      13.1664      0.00000
     19      15.1767      0.00000
     20      15.2064      0.00000
     21      15.2435      0.00000
     22      16.1326      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3419      2.00000
      2      -9.1050      2.00000
      3      -5.1130      2.00000
      4      -3.1028      2.00000
      5      -1.3421      2.00000
      6      -0.2270      2.00000
      7       0.7984      2.00000
      8       1.3575      2.00000
      9       1.3650      2.00000
     10       2.9659      2.00000
     11       3.0727      2.00000
     12       4.5617      2.00000
     13       4.9346      2.00000
     14       6.2637      2.00000
     15       6.7403      2.00000
     16       8.9036      2.00000
     17      10.9345      0.00000
     18      13.1949      0.00000
     19      14.2157      0.00000
     20      17.2009      0.00000
     21      17.2438      0.00000
     22      17.3075      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7241      2.00000
      2      -7.8277      2.00000
      3      -6.3203      2.00000
      4      -5.0486      2.00000
      5      -2.3791      2.00000
      6      -0.2509      2.00000
      7       0.5847      2.00000
      8       1.5401      2.00000
      9       1.8990      2.00000
     10       2.2552      2.00000
     11       2.3698      2.00000
     12       4.2996      2.00000
     13       5.0718      2.00000
     14       5.5883      2.00000
     15       6.2404      2.00000
     16       7.4531      2.00000
     17      11.1558      0.00000
     18      13.0165      0.00000
     19      14.1092      0.00000
     20      17.5263      0.00000
     21      17.7769      0.00000
     22      18.2663      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0491      2.00000
      2      -7.4054      2.00000
      3      -5.7672      2.00000
      4      -5.7655      2.00000
      5      -1.3484      2.00000
      6      -0.6412      2.00000
      7      -0.0364      2.00000
      8       1.5880      2.00000
      9       1.7452      2.00000
     10       1.8426      2.00000
     11       1.8744      2.00000
     12       4.6026      2.00000
     13       5.5981      2.00000
     14       5.7826      2.00000
     15       6.4742      2.00000
     16       7.3315      2.00000
     17      10.7322      0.00000
     18      13.5934      0.00000
     19      15.6930      0.00000
     20      16.1461      0.00000
     21      17.6355      0.00000
     22      17.9550      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4496      2.00000
      2      -8.9726      2.00000
      3      -5.2485      2.00000
      4      -2.3127      2.00000
      5      -1.5378      2.00000
      6      -0.0511      2.00000
      7       0.3521      2.00000
      8       0.6048      2.00000
      9       1.2892      2.00000
     10       3.2799      2.00000
     11       3.4935      2.00000
     12       4.0158      2.00000
     13       4.4680      2.00000
     14       6.3174      2.00000
     15       7.8972      2.00000
     16       8.5798      2.00000
     17      10.1973      0.25453
     18      14.9349      0.00000
     19      15.9327      0.00000
     20      16.5608      0.00000
     21      17.0234      0.00000
     22      17.1898      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6603      2.00000
      2      -8.5730      2.00000
      3      -4.2914      2.00000
      4      -3.7455      2.00000
      5      -2.1708      2.00000
      6      -1.0594      2.00000
      7      -0.3589      2.00000
      8       1.9013      2.00000
      9       2.2869      2.00000
     10       3.8881      2.00000
     11       4.1685      2.00000
     12       4.1872      2.00000
     13       5.5374      2.00000
     14       6.1102      2.00000
     15       6.7456      2.00000
     16       7.8095      2.00000
     17      11.9546      0.00000
     18      13.8362      0.00000
     19      15.3936      0.00000
     20      15.5925      0.00000
     21      16.2009      0.00000
     22      16.7090      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2406      2.00000
      2      -6.9469      2.00000
      3      -6.1614      2.00000
      4      -5.0587      2.00000
      5      -2.0746      2.00000
      6      -1.7276      2.00000
      7      -0.6300      2.00000
      8       1.6823      2.00000
      9       1.9517      2.00000
     10       3.2286      2.00000
     11       3.2573      2.00000
     12       4.6247      2.00000
     13       4.6409      2.00000
     14       4.9185      2.00000
     15       7.3904      2.00000
     16       7.5988      2.00000
     17      12.0792      0.00000
     18      13.8315      0.00000
     19      14.4133      0.00000
     20      14.9551      0.00000
     21      16.4957      0.00000
     22      17.2417      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0155      2.00000
      2      -7.4581      2.00000
      3      -6.6365      2.00000
      4      -4.1691      2.00000
      5      -1.9814      2.00000
      6      -0.8416      2.00000
      7      -0.3135      2.00000
      8       0.8359      2.00000
      9       1.0224      2.00000
     10       2.9706      2.00000
     11       3.2360      2.00000
     12       4.3214      2.00000
     13       4.9866      2.00000
     14       4.9910      2.00000
     15       6.2627      2.00000
     16       9.5889      2.00000
     17      12.1678      0.00000
     18      13.0283      0.00000
     19      13.7775      0.00000
     20      15.9879      0.00000
     21      16.8800      0.00000
     22      17.1305      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5903      2.00000
      2      -8.7410      2.00000
      3      -4.6457      2.00000
      4      -3.4607      2.00000
      5      -1.8534      2.00000
      6      -0.2490      2.00000
      7      -0.0652      2.00000
      8       1.3330      2.00000
      9       2.0817      2.00000
     10       3.3611      2.00000
     11       3.5434      2.00000
     12       4.4266      2.00000
     13       4.5829      2.00000
     14       5.6319      2.00000
     15       7.3257      2.00000
     16       9.4039      2.00000
     17      12.3971      0.00000
     18      12.6184      0.00000
     19      15.0392      0.00000
     20      15.4701      0.00000
     21      16.2961      0.00000
     22      16.7443      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3956      2.00000
      2      -6.0486      2.00000
      3      -4.8502      2.00000
      4      -3.7607      2.00000
      5      -3.4493      2.00000
      6      -1.7878      2.00000
      7      -1.2376      2.00000
      8       2.6708      2.00000
      9       3.1082      2.00000
     10       3.1467      2.00000
     11       4.2304      2.00000
     12       4.9906      2.00000
     13       5.3197      2.00000
     14       6.2039      2.00000
     15       7.8796      2.00000
     16       9.1512      2.00000
     17       9.7167      2.00000
     18      13.8647      0.00000
     19      13.9901      0.00000
     20      14.9723      0.00000
     21      15.7606      0.00000
     22      16.1186      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8837      2.00000
      2      -6.9149      2.00000
      3      -4.5240      2.00000
      4      -4.0439      2.00000
      5      -3.1547      2.00000
      6      -2.6033      2.00000
      7      -0.0741      2.00000
      8       1.7175      2.00000
      9       2.1414      2.00000
     10       2.8640      2.00000
     11       3.2994      2.00000
     12       3.4423      2.00000
     13       3.7343      2.00000
     14       5.9221      2.00000
     15       6.3842      2.00000
     16       7.7502      2.00000
     17      10.9221      0.00000
     18      13.0999      0.00000
     19      16.7038      0.00000
     20      17.0694      0.00000
     21      17.2275      0.00000
     22      17.2405      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8456      2.00000
      2      -7.0360      2.00000
      3      -5.1874      2.00000
      4      -3.7277      2.00000
      5      -2.5784      2.00000
      6      -2.0004      2.00000
      7       0.6271      2.00000
      8       0.9419      2.00000
      9       1.1457      2.00000
     10       2.5421      2.00000
     11       2.7207      2.00000
     12       4.0819      2.00000
     13       4.7400      2.00000
     14       5.0707      2.00000
     15       5.4181      2.00000
     16       9.3681      2.00000
     17      11.4951      0.00000
     18      12.3411      0.00000
     19      15.4467      0.00000
     20      16.4638      0.00000
     21      17.1824      0.00000
     22      18.4830      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3857      2.00000
      2      -6.2729      2.00000
      3      -4.7379      2.00000
      4      -3.8549      2.00000
      5      -3.5150      2.00000
      6      -1.6037      2.00000
      7       0.0748      2.00000
      8       1.8266      2.00000
      9       2.8736      2.00000
     10       3.0219      2.00000
     11       3.5276      2.00000
     12       4.0813      2.00000
     13       5.7660      2.00000
     14       6.7966      2.00000
     15       7.2541      2.00000
     16      10.0895      1.29907
     17      11.2001      0.00000
     18      12.7140      0.00000
     19      13.5819      0.00000
     20      13.7883      0.00000
     21      15.8372      0.00000
     22      17.4240      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1037      2.00000
      2      -8.3372      2.00000
      3      -6.3349      2.00000
      4      -3.0733      2.00000
      5      -2.3955      2.00000
      6      -1.2729      2.00000
      7       0.1625      2.00000
      8       2.1325      2.00000
      9       2.3774      2.00000
     10       3.4334      2.00000
     11       4.4124      2.00000
     12       4.8258      2.00000
     13       5.0779      2.00000
     14       6.1427      2.00000
     15       6.6075      2.00000
     16       7.4699      2.00000
     17      11.4786      0.00000
     18      12.6909      0.00000
     19      14.6502      0.00000
     20      16.2558      0.00000
     21      17.2120      0.00000
     22      17.3081      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.5328      2.00000
      2      -7.0057      2.00000
      3      -6.0338      2.00000
      4      -5.8468      2.00000
      5      -1.5370      2.00000
      6      -1.0511      2.00000
      7      -0.9386      2.00000
      8       0.5782      2.00000
      9       0.6015      2.00000
     10       1.6908      2.00000
     11       2.2331      2.00000
     12       3.3664      2.00000
     13       6.7975      2.00000
     14       7.5825      2.00000
     15       7.6601      2.00000
     16       7.8022      2.00000
     17      12.6622      0.00000
     18      13.0787      0.00000
     19      16.0658      0.00000
     20      17.2997      0.00000
     21      17.3825      0.00000
     22      18.8119      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7718      2.00000
      2      -6.9777      2.00000
      3      -5.7578      2.00000
      4      -5.3387      2.00000
      5      -2.8622      2.00000
      6      -0.6230      2.00000
      7      -0.2441      2.00000
      8       0.0993      2.00000
      9       0.9335      2.00000
     10       1.2987      2.00000
     11       2.6076      2.00000
     12       2.9759      2.00000
     13       6.1125      2.00000
     14       6.2672      2.00000
     15       8.5633      2.00000
     16       9.5796      2.00000
     17      12.7569      0.00000
     18      13.2969      0.00000
     19      16.3211      0.00000
     20      16.5084      0.00000
     21      17.0469      0.00000
     22      18.3889      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1895      2.00000
      2      -8.2927      2.00000
      3      -6.1387      2.00000
      4      -3.2712      2.00000
      5      -1.8951      2.00000
      6      -1.8110      2.00000
      7       1.2304      2.00000
      8       1.2830      2.00000
      9       2.7208      2.00000
     10       3.3167      2.00000
     11       3.4501      2.00000
     12       3.9206      2.00000
     13       5.6073      2.00000
     14       5.7827      2.00000
     15       6.4767      2.00000
     16       9.3105      2.00000
     17      11.4978      0.00000
     18      13.4034      0.00000
     19      14.9985      0.00000
     20      15.2725      0.00000
     21      16.7594      0.00000
     22      17.0089      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0143      2.00000
      2      -8.4264      2.00000
      3      -7.8848      2.00000
      4      -4.9767      2.00000
      5      -1.3781      2.00000
      6       0.9445      2.00000
      7       1.5562      2.00000
      8       1.8818      2.00000
      9       2.0968      2.00000
     10       2.9954      2.00000
     11       4.1185      2.00000
     12       4.9748      2.00000
     13       5.7060      2.00000
     14       5.9072      2.00000
     15       6.0161      2.00000
     16       6.8389      2.00000
     17      11.4216      0.00000
     18      11.7048      0.00000
     19      15.3491      0.00000
     20      16.7160      0.00000
     21      17.2058      0.00000
     22      17.3794      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.3974      2.00000
      2      -7.3384      2.00000
      3      -6.6562      2.00000
      4      -5.3605      2.00000
      5      -3.1875      2.00000
      6      -2.8827      2.00000
      7      -1.8249      2.00000
      8      -0.2747      2.00000
      9       3.0119      2.00000
     10       3.7569      2.00000
     11       3.7871      2.00000
     12       5.0144      2.00000
     13       6.8749      2.00000
     14       6.9816      2.00000
     15       7.9285      2.00000
     16       8.8479      2.00000
     17      10.1706      0.44602
     18      12.7120      0.00000
     19      15.3707      0.00000
     20      16.2538      0.00000
     21      16.6477      0.00000
     22      16.9515      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.8264      2.00000
      2      -6.9504      2.00000
      3      -6.9296      2.00000
      4      -4.6513      2.00000
      5      -2.7680      2.00000
      6      -2.7485      2.00000
      7      -2.2972      2.00000
      8      -0.9745      2.00000
      9       3.0082      2.00000
     10       3.5058      2.00000
     11       4.2551      2.00000
     12       4.6122      2.00000
     13       5.5957      2.00000
     14       7.5731      2.00000
     15       8.5596      2.00000
     16       9.6210      2.00000
     17      10.6607      0.00000
     18      12.5073      0.00000
     19      15.6242      0.00000
     20      15.8007      0.00000
     21      16.0381      0.00000
     22      17.1766      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1597      2.00000
      2      -8.3164      2.00000
      3      -7.9188      2.00000
      4      -4.7200      2.00000
      5      -1.1063      2.00000
      6       0.6218      2.00000
      7       1.2322      2.00000
      8       1.8339      2.00000
      9       2.7568      2.00000
     10       2.9417      2.00000
     11       3.6886      2.00000
     12       4.3480      2.00000
     13       4.7313      2.00000
     14       5.2277      2.00000
     15       6.9132      2.00000
     16       8.4326      2.00000
     17      10.7439      0.00000
     18      13.1032      0.00000
     19      15.8783      0.00000
     20      16.2318      0.00000
     21      16.7089      0.00000
     22      17.5893      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7951      2.00000
      2      -7.1243      2.00000
      3      -6.8419      2.00000
      4      -6.6717      2.00000
      5      -0.6893      2.00000
      6      -0.4868      2.00000
      7      -0.0772      2.00000
      8       2.9414      2.00000
      9       3.6092      2.00000
     10       3.8967      2.00000
     11       4.4010      2.00000
     12       5.1397      2.00000
     13       5.3129      2.00000
     14       5.3442      2.00000
     15       5.5103      2.00000
     16       7.0242      2.00000
     17      12.8151      0.00000
     18      13.2714      0.00000
     19      14.0743      0.00000
     20      15.5266      0.00000
     21      16.0673      0.00000
     22      16.4201      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4412      2.00000
      2      -6.1568      2.00000
      3      -5.7274      2.00000
      4      -5.5271      2.00000
      5      -3.5679      2.00000
      6      -3.0819      2.00000
      7      -2.3751      2.00000
      8      -0.9411      2.00000
      9       3.2157      2.00000
     10       3.7661      2.00000
     11       4.1097      2.00000
     12       5.7399      2.00000
     13       6.1821      2.00000
     14       6.6202      2.00000
     15       8.9399      2.00000
     16       9.2373      2.00000
     17      11.8922      0.00000
     18      12.9857      0.00000
     19      13.9232      0.00000
     20      14.9778      0.00000
     21      16.3362      0.00000
     22      16.4421      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2733      2.00000
      2      -6.6669      2.00000
      3      -6.1609      2.00000
      4      -5.1710      2.00000
      5      -2.7051      2.00000
      6      -2.6562      2.00000
      7      -2.3765      2.00000
      8      -1.4991      2.00000
      9       2.5184      2.00000
     10       3.8341      2.00000
     11       4.7893      2.00000
     12       4.9075      2.00000
     13       5.5569      2.00000
     14       7.7217      2.00000
     15       7.9779      2.00000
     16      10.6106      0.00000
     17      10.6674      0.00000
     18      13.7788      0.00000
     19      14.4179      0.00000
     20      14.5400      0.00000
     21      16.0360      0.00000
     22      16.5962      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7564      2.00000
      2      -7.3308      2.00000
      3      -6.8079      2.00000
      4      -6.6637      2.00000
      5      -0.5494      2.00000
      6       0.2405      2.00000
      7       0.6538      2.00000
      8       2.3597      2.00000
      9       2.5624      2.00000
     10       3.4509      2.00000
     11       3.5706      2.00000
     12       4.5019      2.00000
     13       5.1866      2.00000
     14       5.2703      2.00000
     15       7.3515      2.00000
     16       7.8566      2.00000
     17      11.2895      0.00000
     18      13.9235      0.00000
     19      14.5104      0.00000
     20      15.2433      0.00000
     21      16.1670      0.00000
     22      16.8061      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3637      2.00000
      2      -7.9870      2.00000
      3      -4.8410      2.00000
      4      -4.5866      2.00000
      5      -3.5286      2.00000
      6      -1.3504      2.00000
      7       1.3488      2.00000
      8       1.3635      2.00000
      9       2.7759      2.00000
     10       4.3548      2.00000
     11       4.5333      2.00000
     12       4.8450      2.00000
     13       4.8534      2.00000
     14       5.8777      2.00000
     15       6.2555      2.00000
     16       7.7780      2.00000
     17      12.8616      0.00000
     18      14.5377      0.00000
     19      14.8979      0.00000
     20      15.2116      0.00000
     21      15.2235      0.00000
     22      16.2343      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8739      2.00000
      2      -6.6927      2.00000
      3      -6.2155      2.00000
      4      -4.4318      2.00000
      5      -2.5746      2.00000
      6      -2.2120      2.00000
      7      -1.0898      2.00000
      8       0.4101      2.00000
      9       0.8481      2.00000
     10       1.9082      2.00000
     11       2.0475      2.00000
     12       4.8522      2.00000
     13       6.1517      2.00000
     14       6.7759      2.00000
     15       8.6385      2.00000
     16       8.7388      2.00000
     17      13.3570      0.00000
     18      14.4693      0.00000
     19      15.1511      0.00000
     20      15.4029      0.00000
     21      17.2563      0.00000
     22      17.6351      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9190      2.00000
      2      -6.4095      2.00000
      3      -6.3736      2.00000
      4      -4.6147      2.00000
      5      -3.1588      2.00000
      6      -1.4326      2.00000
      7      -0.2362      2.00000
      8      -0.0001      2.00000
      9       0.5071      2.00000
     10       1.8323      2.00000
     11       2.7094      2.00000
     12       3.7895      2.00000
     13       5.3256      2.00000
     14       7.0460      2.00000
     15       7.9753      2.00000
     16      10.6210      0.00000
     17      13.7385      0.00000
     18      14.0164      0.00000
     19      14.0213      0.00000
     20      15.4544      0.00000
     21      16.9907      0.00000
     22      18.4346      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3891      2.00000
      2      -7.8748      2.00000
      3      -5.1147      2.00000
      4      -4.7936      2.00000
      5      -3.3921      2.00000
      6      -0.0192      2.00000
      7       1.1998      2.00000
      8       1.2966      2.00000
      9       2.1022      2.00000
     10       3.7862      2.00000
     11       4.1606      2.00000
     12       4.2360      2.00000
     13       5.2603      2.00000
     14       5.5151      2.00000
     15       6.6378      2.00000
     16       8.9619      2.00000
     17      13.1517      0.00000
     18      13.3081      0.00000
     19      14.5756      0.00000
     20      15.2520      0.00000
     21      15.8852      0.00000
     22      16.1982      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
  9.478  12.587   0.000  -0.000   0.000  -0.000   0.002  -0.001
 12.587  16.715   0.000  -0.001   0.000  -0.000   0.003  -0.002
  0.000   0.000  -3.706   0.000   0.001   7.261   0.000  -0.001
 -0.000  -0.001   0.000  -3.707  -0.001   0.000   7.265   0.003
  0.000   0.000   0.001  -0.001  -3.706  -0.001   0.003   7.262
 -0.000  -0.000   7.261   0.000  -0.001 -16.325  -0.002   0.000
  0.002   0.003   0.000   7.265   0.003  -0.002 -16.337  -0.006
 -0.001  -0.002  -0.001   0.003   7.262   0.000  -0.006 -16.328
 total augmentation occupancy for first ion, spin component:           1
  6.605  -2.817   0.035  -0.289   0.159   0.005  -0.042   0.025
 -2.817   1.318  -0.022   0.181  -0.102  -0.002   0.021  -0.013
  0.035  -0.022   1.555  -0.060  -0.052   0.124  -0.007  -0.008
 -0.289   0.181  -0.060   1.306   0.017  -0.007   0.097   0.014
  0.159  -0.102  -0.052   0.017   1.546  -0.008   0.014   0.125
  0.005  -0.002   0.124  -0.007  -0.008   0.012  -0.001  -0.001
 -0.042   0.021  -0.007   0.097   0.014  -0.001   0.009   0.002
  0.025  -0.013  -0.008   0.014   0.125  -0.001   0.002   0.012


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


    CHARGE:  cpu time    0.0491: real time    0.0491
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1188: real time    0.1188
    STRESS:  cpu time    0.2857: real time    0.2857
    FORCOR:  cpu time    0.0300: real time    0.0300
    FORHAR:  cpu time    0.0146: real time    0.0146
    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   110.98991   110.98991   110.98991
  Ewald    -413.27563  -423.65126  -543.78114   -46.92289   -15.45655    78.94737
  Hartree    42.72744    40.63787    15.68862   -10.56645    -1.04709    17.33952
  E(xc)    -119.61776  -119.67007  -119.80121    -0.16161     0.09528     0.52780
  Local     -93.64195   -82.78999    54.37780    53.39623    14.48273   -91.28022
  n-local   -23.93112   -24.75467   -21.33113    -0.07823     0.35144     3.04808
  augment    -2.53422    -2.51574    -2.55287     0.01837     0.00001    -0.03565
  Kinetic   497.87896   508.64071   496.09226     5.46151     1.00867   -40.12048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.40437     6.88675   -10.31777     1.14693    -0.56550   -31.57359
  in kB     -47.50141   232.93681  -348.98728    38.79362   -19.12757 -1067.94240
  external pressure =      -54.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.127E+02 0.274E+01 -.189E+02   -.130E+02 -.281E+01 0.194E+02   0.790E+00 0.114E+00 -.853E+00   0.464E-03 0.273E-03 0.398E-03
   -.127E+02 -.274E+01 0.189E+02   0.130E+02 0.281E+01 -.194E+02   -.790E+00 -.114E+00 0.853E+00   -.464E-03 -.273E-03 -.398E-03
   0.127E+02 0.274E+01 -.189E+02   -.130E+02 -.281E+01 0.194E+02   0.790E+00 0.114E+00 -.853E+00   0.464E-03 0.273E-03 0.398E-03
   -.127E+02 -.274E+01 0.189E+02   0.130E+02 0.281E+01 -.194E+02   -.790E+00 -.114E+00 0.853E+00   -.464E-03 -.273E-03 -.398E-03
   0.127E+02 0.274E+01 -.189E+02   -.130E+02 -.281E+01 0.194E+02   0.790E+00 0.114E+00 -.853E+00   0.464E-03 0.273E-03 0.398E-03
   -.127E+02 -.274E+01 0.189E+02   0.130E+02 0.281E+01 -.194E+02   -.790E+00 -.114E+00 0.853E+00   -.464E-03 -.273E-03 -.398E-03
   0.127E+02 0.274E+01 -.189E+02   -.130E+02 -.281E+01 0.194E+02   0.790E+00 0.114E+00 -.853E+00   0.464E-03 0.273E-03 0.398E-03
   -.127E+02 -.274E+01 0.189E+02   0.130E+02 0.281E+01 -.194E+02   -.790E+00 -.114E+00 0.853E+00   -.464E-03 -.273E-03 -.398E-03
 -----------------------------------------------------------------------------------------------
   -.536E-12 0.195E-11 0.388E-12   0.000E+00 0.111E-13 0.355E-14   0.111E-15 -.278E-16 -.222E-15   -.648E-15 0.592E-15 -.147E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80243     -1.96692     -0.94606         0.488722      0.049591     -0.344218
      2.18842     -2.56124     -1.03569        -0.488722     -0.049591      0.344218
      2.08369     -0.57440      1.39699         0.488722      0.049591     -0.344218
      3.46968     -1.16872      1.30735        -0.488722     -0.049591      0.344218
      1.63613      0.31809     -1.07106         0.488722      0.049591     -0.344218
      3.02212     -0.27623     -1.16070        -0.488722     -0.049591      0.344218
      3.26774     -1.57167     -0.40794         0.488722      0.049591     -0.344218
      4.65373     -2.16599     -0.49757        -0.488722     -0.049591      0.344218
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.69682472 eV

  energy  without entropy=      -65.69294371  energy(sigma->0) =      -65.69488421
 
 d Force = 0.8382899E-02[ 0.454E-03, 0.163E-01]  d Energy = 0.8824512E-02-0.442E-03
 d Force = 0.7103075E+00[ 0.628E+00, 0.793E+00]  d Ewald  = 0.7099530E+00 0.355E-03


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


    POTLOK:  cpu time    0.0278: real time    0.0278


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




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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0216: real time    0.0216
     LOOP+:  cpu time    4.5351: real time    4.5361


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


    POTLOK:  cpu time    0.0272: real time    0.0272
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5216: real time    0.5216
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0486: real time    0.0486
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6009: real time    0.6009

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) :-0.3394242E-01  (-0.4044192E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6836653 magnetization 

 Broyden mixing:
  rms(total) = 0.27994E-01    rms(broyden)= 0.27970E-01
  rms(prec ) = 0.50194E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1378.13774105
  -Hartree energ DENC   =      -100.22089958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.01087010
  PAW double counting   =      2675.20461650    -2680.43792425
  entropy T*S    EENTRO =        -0.00142219
  eigenvalues    EBANDS =        18.65952294
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.73076731 eV

  energy without entropy =      -65.72934513  energy(sigma->0) =      -65.73005622


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




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


    POTLOK:  cpu time    0.0293: real time    0.0293
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6788: real time    0.6792
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0648: real time    0.0648
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7769: real time    0.7773

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3784951E-02  (-0.4651849E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6850133 magnetization 

 Broyden mixing:
  rms(total) = 0.18438E-01    rms(broyden)= 0.18436E-01
  rms(prec ) = 0.33091E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9857
  1.9857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1378.13774105
  -Hartree energ DENC   =      -100.38724098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.02508935
  PAW double counting   =      2688.16935884    -2693.40772846
  entropy T*S    EENTRO =        -0.00142892
  eigenvalues    EBANDS =        18.81292875
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.73455227 eV

  energy without entropy =      -65.73312335  energy(sigma->0) =      -65.73383781


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




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


    POTLOK:  cpu time    0.0382: real time    0.0382
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.8182: real time    0.8183
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0715: real time    0.0715
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.9330: real time    0.9330

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) : 0.4316035E-03  (-0.1946788E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6845459 magnetization 

 Broyden mixing:
  rms(total) = 0.27035E-02    rms(broyden)= 0.27029E-02
  rms(prec ) = 0.50092E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6486
  0.9527  2.3446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1378.13774105
  -Hartree energ DENC   =      -100.66523192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.04858573
  PAW double counting   =      2708.11748647    -2713.36744492
  entropy T*S    EENTRO =        -0.00145716
  eigenvalues    EBANDS =        19.07947198
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.73412066 eV

  energy without entropy =      -65.73266351  energy(sigma->0) =      -65.73339208


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




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


    POTLOK:  cpu time    0.0408: real time    0.0408
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.8672: real time    0.8677
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.9702: real time    0.9706

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2237539E-05  (-0.1810865E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6845804 magnetization 

 Broyden mixing:
  rms(total) = 0.19316E-02    rms(broyden)= 0.19315E-02
  rms(prec ) = 0.28700E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8719
  1.0919  2.7158  1.8080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1378.13774105
  -Hartree energ DENC   =      -100.63780487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.04638717
  PAW double counting   =      2708.30744247    -2713.55608785
  entropy T*S    EENTRO =        -0.00145414
  eigenvalues    EBANDS =        19.05292518
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.73412290 eV

  energy without entropy =      -65.73266876  energy(sigma->0) =      -65.73339583


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




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


    POTLOK:  cpu time    0.0369: real time    0.0369
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.6336: real time    0.6336
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.6736: real time    0.6736

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) :-0.9678549E-06  (-0.5947269E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.6845804 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1378.13774105
  -Hartree energ DENC   =      -100.62780705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.04574224
  PAW double counting   =      2711.09963967    -2716.34757005
  entropy T*S    EENTRO =        -0.00145213
  eigenvalues    EBANDS =        19.04285430
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.73412387 eV

  energy without entropy =      -65.73267173  energy(sigma->0) =      -65.73339780


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.1781       2 -46.1781       3 -46.1781       4 -46.1781       5 -46.1781
       6 -46.1781       7 -46.1781       8 -46.1781
 
 
 
 E-fermi :  10.0904     XC(G=0): -13.1463     alpha+bet :-16.9267

 Fermi energy:        10.0904358302

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3140      2.00000
      2      -6.8318      2.00000
      3      -5.3784      2.00000
      4      -3.3024      2.00000
      5      -2.8429      2.00000
      6      -1.0590      2.00000
      7      -0.1951      2.00000
      8       1.0500      2.00000
      9       2.5686      2.00000
     10       2.7511      2.00000
     11       4.5039      2.00000
     12       4.7239      2.00000
     13       5.1787      2.00000
     14       5.6167      2.00000
     15       8.1426      2.00000
     16       9.4472      2.00000
     17       9.9118      1.98848
     18      12.4018      0.00000
     19      13.8420      0.00000
     20      15.3742      0.00000
     21      15.9482      0.00000
     22      16.9315      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7428      2.00000
      2      -7.0163      2.00000
      3      -5.8315      2.00000
      4      -4.4220      2.00000
      5      -1.8352      2.00000
      6      -1.4924      2.00000
      7       0.1222      2.00000
      8       1.2734      2.00000
      9       1.6419      2.00000
     10       2.1492      2.00000
     11       3.8735      2.00000
     12       3.9436      2.00000
     13       4.2178      2.00000
     14       4.9264      2.00000
     15       5.4952      2.00000
     16       6.8848      2.00000
     17      11.8629      0.00000
     18      12.2034      0.00000
     19      16.1274      0.00000
     20      17.1476      0.00000
     21      18.1417      0.00000
     22      19.4876      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8842      2.00000
      2      -6.8031      2.00000
      3      -5.1712      2.00000
      4      -4.8794      2.00000
      5      -2.6410      2.00000
      6      -0.7904      2.00000
      7       0.2763      2.00000
      8       0.4227      2.00000
      9       1.7464      2.00000
     10       2.7977      2.00000
     11       3.2166      2.00000
     12       3.9642      2.00000
     13       4.3137      2.00000
     14       4.5230      2.00000
     15       5.6843      2.00000
     16       7.5499      2.00000
     17      11.1525      0.00000
     18      13.2675      0.00000
     19      16.9658      0.00000
     20      17.4199      0.00000
     21      17.5922      0.00000
     22      17.8936      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3624      2.00000
      2      -6.6262      2.00000
      3      -5.3915      2.00000
      4      -3.1778      2.00000
      5      -3.1434      2.00000
      6      -0.9615      2.00000
      7       0.0889      2.00000
      8       1.1833      2.00000
      9       2.2777      2.00000
     10       2.5221      2.00000
     11       3.2258      2.00000
     12       4.4252      2.00000
     13       5.6318      2.00000
     14       7.0919      2.00000
     15       7.4347      2.00000
     16       9.3206      2.00000
     17      10.5065      0.00000
     18      13.1130      0.00000
     19      15.1168      0.00000
     20      15.1500      0.00000
     21      15.1609      0.00000
     22      16.0275      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3689      2.00000
      2      -9.1368      2.00000
      3      -5.1528      2.00000
      4      -3.1904      2.00000
      5      -1.3978      2.00000
      6      -0.2995      2.00000
      7       0.7505      2.00000
      8       1.2373      2.00000
      9       1.4536      2.00000
     10       2.8310      2.00000
     11       2.9459      2.00000
     12       4.6813      2.00000
     13       4.9659      2.00000
     14       6.1568      2.00000
     15       6.6141      2.00000
     16       9.1276      2.00000
     17      11.0535      0.00000
     18      12.9475      0.00000
     19      14.0143      0.00000
     20      17.2446      0.00000
     21      17.2916      0.00000
     22      17.6351      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7556      2.00000
      2      -7.8729      2.00000
      3      -6.3664      2.00000
      4      -5.0681      2.00000
      5      -2.4676      2.00000
      6      -0.3136      2.00000
      7       0.6922      2.00000
      8       1.3868      2.00000
      9       1.7484      2.00000
     10       2.1428      2.00000
     11       2.4556      2.00000
     12       4.2322      2.00000
     13       4.9001      2.00000
     14       5.4754      2.00000
     15       6.4358      2.00000
     16       7.6882      2.00000
     17      10.9445      0.00000
     18      13.1465      0.00000
     19      13.9070      0.00000
     20      17.4560      0.00000
     21      17.8421      0.00000
     22      18.5084      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0800      2.00000
      2      -7.4355      2.00000
      3      -5.8565      2.00000
      4      -5.8060      2.00000
      5      -1.2072      2.00000
      6      -0.7166      2.00000
      7      -0.1614      2.00000
      8       1.4991      2.00000
      9       1.6862      2.00000
     10       1.7416      2.00000
     11       1.7754      2.00000
     12       4.6173      2.00000
     13       5.4448      2.00000
     14       5.9419      2.00000
     15       6.3756      2.00000
     16       7.5019      2.00000
     17      10.5947      0.00000
     18      13.6993      0.00000
     19      15.4476      0.00000
     20      16.1291      0.00000
     21      17.4367      0.00000
     22      18.0650      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4761      2.00000
      2      -9.0020      2.00000
      3      -5.3191      2.00000
      4      -2.3533      2.00000
      5      -1.6427      2.00000
      6       0.0014      2.00000
      7       0.2772      2.00000
      8       0.4976      2.00000
      9       1.2787      2.00000
     10       3.1948      2.00000
     11       3.6205      2.00000
     12       3.9142      2.00000
     13       4.3087      2.00000
     14       6.1890      2.00000
     15       7.9966      2.00000
     16       8.6782      2.00000
     17      10.2077      0.09712
     18      14.8896      0.00000
     19      15.9158      0.00000
     20      16.4900      0.00000
     21      16.7208      0.00000
     22      17.1624      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6865      2.00000
      2      -8.6051      2.00000
      3      -4.3282      2.00000
      4      -3.8018      2.00000
      5      -2.2611      2.00000
      6      -1.1629      2.00000
      7      -0.4452      2.00000
      8       2.0503      2.00000
      9       2.1732      2.00000
     10       4.0072      2.00000
     11       4.0095      2.00000
     12       4.1441      2.00000
     13       5.4263      2.00000
     14       6.0752      2.00000
     15       6.8663      2.00000
     16       7.6927      2.00000
     17      11.9197      0.00000
     18      13.8769      0.00000
     19      15.3257      0.00000
     20      15.3482      0.00000
     21      16.2506      0.00000
     22      16.6438      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2749      2.00000
      2      -6.9826      2.00000
      3      -6.1889      2.00000
      4      -5.1178      2.00000
      5      -2.1300      2.00000
      6      -1.8106      2.00000
      7      -0.7607      2.00000
      8       1.7748      2.00000
      9       2.0681      2.00000
     10       3.0920      2.00000
     11       3.1977      2.00000
     12       4.4744      2.00000
     13       4.4946      2.00000
     14       5.0265      2.00000
     15       7.4430      2.00000
     16       7.6024      2.00000
     17      11.9356      0.00000
     18      13.6671      0.00000
     19      14.4733      0.00000
     20      15.0442      0.00000
     21      16.5640      0.00000
     22      17.2505      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0431      2.00000
      2      -7.4968      2.00000
      3      -6.7018      2.00000
      4      -4.2045      2.00000
      5      -2.0946      2.00000
      6      -0.7294      2.00000
      7      -0.3598      2.00000
      8       0.7585      2.00000
      9       0.9578      2.00000
     10       2.9076      2.00000
     11       3.1363      2.00000
     12       4.1444      2.00000
     13       5.0122      2.00000
     14       5.1332      2.00000
     15       6.0751      2.00000
     16       9.8562      1.99908
     17      11.9927      0.00000
     18      12.8128      0.00000
     19      13.9146      0.00000
     20      16.0628      0.00000
     21      16.9808      0.00000
     22      17.1680      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6156      2.00000
      2      -8.7730      2.00000
      3      -4.7356      2.00000
      4      -3.5212      2.00000
      5      -1.9052      2.00000
      6      -0.1231      2.00000
      7      -0.1021      2.00000
      8       1.2036      2.00000
      9       1.9913      2.00000
     10       3.1956      2.00000
     11       3.4462      2.00000
     12       4.4660      2.00000
     13       4.5624      2.00000
     14       5.5061      2.00000
     15       7.4233      2.00000
     16       9.5148      2.00000
     17      12.2376      0.00000
     18      12.7476      0.00000
     19      14.9067      0.00000
     20      15.3548      0.00000
     21      16.4764      0.00000
     22      16.5897      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4196      2.00000
      2      -6.0921      2.00000
      3      -4.8935      2.00000
      4      -3.8115      2.00000
      5      -3.4824      2.00000
      6      -1.8787      2.00000
      7      -1.3685      2.00000
      8       2.5933      2.00000
      9       3.2377      2.00000
     10       3.2472      2.00000
     11       4.0767      2.00000
     12       4.9139      2.00000
     13       5.3678      2.00000
     14       6.1673      2.00000
     15       7.8112      2.00000
     16       8.9936      2.00000
     17       9.7668      2.00000
     18      13.7928      0.00000
     19      14.0864      0.00000
     20      14.8096      0.00000
     21      15.6811      0.00000
     22      16.1143      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9137      2.00000
      2      -6.9471      2.00000
      3      -4.5734      2.00000
      4      -4.0847      2.00000
      5      -3.2393      2.00000
      6      -2.6965      2.00000
      7      -0.1608      2.00000
      8       1.7026      2.00000
      9       2.2594      2.00000
     10       2.8981      2.00000
     11       3.3421      2.00000
     12       3.3832      2.00000
     13       3.5949      2.00000
     14       5.7533      2.00000
     15       6.4948      2.00000
     16       7.5849      2.00000
     17      10.9412      0.00000
     18      13.2183      0.00000
     19      16.6140      0.00000
     20      17.0370      0.00000
     21      17.1270      0.00000
     22      17.1343      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8720      2.00000
      2      -7.0860      2.00000
      3      -5.2402      2.00000
      4      -3.8153      2.00000
      5      -2.6137      2.00000
      6      -2.0447      2.00000
      7       0.7232      2.00000
      8       0.8510      2.00000
      9       1.1257      2.00000
     10       2.5785      2.00000
     11       2.6362      2.00000
     12       3.9438      2.00000
     13       4.8241      2.00000
     14       4.9143      2.00000
     15       5.2483      2.00000
     16       9.4940      2.00000
     17      11.6357      0.00000
     18      12.3253      0.00000
     19      15.2813      0.00000
     20      16.4996      0.00000
     21      17.1222      0.00000
     22      18.2716      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4092      2.00000
      2      -6.3170      2.00000
      3      -4.7953      2.00000
      4      -3.9538      2.00000
      5      -3.5545      2.00000
      6      -1.6514      2.00000
      7       0.2254      2.00000
      8       1.6916      2.00000
      9       2.7546      2.00000
     10       2.9062      2.00000
     11       3.4219      2.00000
     12       4.1689      2.00000
     13       5.6526      2.00000
     14       6.8909      2.00000
     15       7.0946      2.00000
     16      10.2223      0.06228
     17      11.3668      0.00000
     18      12.6398      0.00000
     19      13.4286      0.00000
     20      13.6964      0.00000
     21      15.8364      0.00000
     22      17.3617      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1321      2.00000
      2      -8.3670      2.00000
      3      -6.3875      2.00000
      4      -3.0945      2.00000
      5      -2.4829      2.00000
      6      -1.3075      2.00000
      7       0.0563      2.00000
      8       2.1858      2.00000
      9       2.2747      2.00000
     10       3.2841      2.00000
     11       4.2663      2.00000
     12       4.9301      2.00000
     13       4.9558      2.00000
     14       6.2977      2.00000
     15       6.7108      2.00000
     16       7.3428      2.00000
     17      11.5150      0.00000
     18      12.6198      0.00000
     19      14.5417      0.00000
     20      16.4055      0.00000
     21      17.2014      0.00000
     22      17.3057      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.5700      2.00000
      2      -7.0319      2.00000
      3      -6.0638      2.00000
      4      -5.9393      2.00000
      5      -1.3907      2.00000
      6      -1.1394      2.00000
      7      -1.0198      2.00000
      8       0.5006      2.00000
      9       0.5038      2.00000
     10       1.5626      2.00000
     11       2.1101      2.00000
     12       3.4904      2.00000
     13       6.6642      2.00000
     14       7.3939      2.00000
     15       7.8351      2.00000
     16       7.9436      2.00000
     17      12.6677      0.00000
     18      12.9978      0.00000
     19      15.7922      0.00000
     20      17.4140      0.00000
     21      17.4783      0.00000
     22      18.7225      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7995      2.00000
      2      -7.0396      2.00000
      3      -5.8222      2.00000
      4      -5.3537      2.00000
      5      -2.9489      2.00000
      6      -0.5128      2.00000
      7      -0.3390      2.00000
      8       0.0109      2.00000
      9       1.0636      2.00000
     10       1.1968      2.00000
     11       2.5011      2.00000
     12       2.8864      2.00000
     13       5.9351      2.00000
     14       6.1366      2.00000
     15       8.7085      2.00000
     16       9.8231      1.99984
     17      12.8183      0.00000
     18      13.1245      0.00000
     19      16.0226      0.00000
     20      16.3638      0.00000
     21      17.0368      0.00000
     22      18.4312      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2157      2.00000
      2      -8.3295      2.00000
      3      -6.1753      2.00000
      4      -3.3715      2.00000
      5      -1.9490      2.00000
      6      -1.8682      2.00000
      7       1.1937      2.00000
      8       1.3655      2.00000
      9       2.8140      2.00000
     10       3.1661      2.00000
     11       3.3392      2.00000
     12       3.7900      2.00000
     13       5.4720      2.00000
     14       5.6373      2.00000
     15       6.5592      2.00000
     16       9.5562      2.00000
     17      11.5895      0.00000
     18      13.2100      0.00000
     19      15.0061      0.00000
     20      15.2448      0.00000
     21      16.5911      0.00000
     22      16.9017      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0460      2.00000
      2      -8.4634      2.00000
      3      -7.9152      2.00000
      4      -5.0183      2.00000
      5      -1.4498      2.00000
      6       0.8649      2.00000
      7       1.6257      2.00000
      8       1.7481      2.00000
      9       1.9554      2.00000
     10       2.8975      2.00000
     11       3.9475      2.00000
     12       5.1020      2.00000
     13       5.8033      2.00000
     14       5.8356      2.00000
     15       5.8854      2.00000
     16       7.0649      2.00000
     17      11.4707      0.00000
     18      11.5218      0.00000
     19      15.1923      0.00000
     20      16.7716      0.00000
     21      17.1588      0.00000
     22      17.5552      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4366      2.00000
      2      -7.4039      2.00000
      3      -6.6766      2.00000
      4      -5.3921      2.00000
      5      -3.2546      2.00000
      6      -2.9573      2.00000
      7      -1.7190      2.00000
      8      -0.3893      2.00000
      9       2.9088      2.00000
     10       3.5762      2.00000
     11       3.6675      2.00000
     12       5.1989      2.00000
     13       6.7670      2.00000
     14       7.0994      2.00000
     15       7.8139      2.00000
     16       9.0452      2.00000
     17       9.9878      1.85321
     18      12.7496      0.00000
     19      15.1462      0.00000
     20      16.3774      0.00000
     21      16.7026      0.00000
     22      16.7029      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.8575      2.00000
      2      -7.0285      2.00000
      3      -6.9525      2.00000
      4      -4.7010      2.00000
      5      -2.8579      2.00000
      6      -2.8188      2.00000
      7      -2.1812      2.00000
      8      -1.0439      2.00000
      9       2.8680      2.00000
     10       3.6420      2.00000
     11       4.1325      2.00000
     12       4.4909      2.00000
     13       5.4782      2.00000
     14       7.4417      2.00000
     15       8.7529      2.00000
     16       9.7828      1.99999
     17      10.5529      0.00000
     18      12.5496      0.00000
     19      15.2731      0.00000
     20      15.5747      0.00000
     21      16.1152      0.00000
     22      17.1259      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1892      2.00000
      2      -8.3461      2.00000
      3      -7.9600      2.00000
      4      -4.7673      2.00000
      5      -1.2225      2.00000
      6       0.5487      2.00000
      7       1.3272      2.00000
      8       1.7439      2.00000
      9       2.7297      2.00000
     10       2.8470      2.00000
     11       3.7411      2.00000
     12       4.2221      2.00000
     13       4.5722      2.00000
     14       5.1002      2.00000
     15       6.9795      2.00000
     16       8.6697      2.00000
     17      10.7586      0.00000
     18      12.9944      0.00000
     19      15.8500      0.00000
     20      16.1184      0.00000
     21      16.5258      0.00000
     22      17.5717      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8250      2.00000
      2      -7.1620      2.00000
      3      -6.8772      2.00000
      4      -6.7044      2.00000
      5      -0.7995      2.00000
      6      -0.5693      2.00000
      7      -0.1836      2.00000
      8       3.0307      2.00000
      9       3.5003      2.00000
     10       3.7960      2.00000
     11       4.5395      2.00000
     12       5.1867      2.00000
     13       5.2201      2.00000
     14       5.3444      2.00000
     15       5.4499      2.00000
     16       6.9232      2.00000
     17      12.8370      0.00000
     18      13.2042      0.00000
     19      13.9647      0.00000
     20      15.5213      0.00000
     21      16.0555      0.00000
     22      16.3327      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4881      2.00000
      2      -6.1693      2.00000
      3      -5.7573      2.00000
      4      -5.5693      2.00000
      5      -3.6511      2.00000
      6      -3.1563      2.00000
      7      -2.4881      2.00000
      8      -0.8552      2.00000
      9       3.4036      2.00000
     10       3.6730      2.00000
     11       3.9406      2.00000
     12       5.5927      2.00000
     13       6.0131      2.00000
     14       6.7191      2.00000
     15       8.8105      2.00000
     16       9.4188      2.00000
     17      11.7774      0.00000
     18      13.0700      0.00000
     19      13.7970      0.00000
     20      15.0500      0.00000
     21      16.1134      0.00000
     22      16.3242      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.2984      2.00000
      2      -6.7573      2.00000
      3      -6.1965      2.00000
      4      -5.2215      2.00000
      5      -2.7614      2.00000
      6      -2.5292      2.00000
      7      -2.4609      2.00000
      8      -1.5676      2.00000
      9       2.4140      2.00000
     10       3.9151      2.00000
     11       4.6038      2.00000
     12       4.7722      2.00000
     13       5.5268      2.00000
     14       7.5897      2.00000
     15       8.1457      2.00000
     16      10.4453      0.00000
     17      10.8723      0.00000
     18      13.7636      0.00000
     19      14.3140      0.00000
     20      14.6013      0.00000
     21      16.0228      0.00000
     22      16.2903      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7827      2.00000
      2      -7.3665      2.00000
      3      -6.8613      2.00000
      4      -6.7044      2.00000
      5      -0.6075      2.00000
      6       0.3454      2.00000
      7       0.5413      2.00000
      8       2.2812      2.00000
      9       2.4301      2.00000
     10       3.3216      2.00000
     11       3.4324      2.00000
     12       4.3993      2.00000
     13       5.1319      2.00000
     14       5.3719      2.00000
     15       7.5135      2.00000
     16       7.9252      2.00000
     17      11.1501      0.00000
     18      13.8376      0.00000
     19      14.4870      0.00000
     20      15.1989      0.00000
     21      16.1758      0.00000
     22      17.0779      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3913      2.00000
      2      -8.0184      2.00000
      3      -4.8754      2.00000
      4      -4.6472      2.00000
      5      -3.5838      2.00000
      6      -1.4437      2.00000
      7       1.2283      2.00000
      8       1.2769      2.00000
      9       2.8846      2.00000
     10       4.2682      2.00000
     11       4.6106      2.00000
     12       4.7090      2.00000
     13       4.9240      2.00000
     14       6.0083      2.00000
     15       6.0982      2.00000
     16       7.6369      2.00000
     17      12.8569      0.00000
     18      14.3260      0.00000
     19      14.9452      0.00000
     20      15.2065      0.00000
     21      15.2762      0.00000
     22      16.2572      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9128      2.00000
      2      -6.7219      2.00000
      3      -6.2379      2.00000
      4      -4.5232      2.00000
      5      -2.6405      2.00000
      6      -2.2967      2.00000
      7      -1.1886      2.00000
      8       0.5523      2.00000
      9       0.9322      2.00000
     10       1.8288      2.00000
     11       1.9453      2.00000
     12       4.7129      2.00000
     13       5.9936      2.00000
     14       6.9181      2.00000
     15       8.4724      2.00000
     16       8.8912      2.00000
     17      13.2309      0.00000
     18      14.5722      0.00000
     19      15.1278      0.00000
     20      15.3158      0.00000
     21      17.0481      0.00000
     22      17.6780      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9449      2.00000
      2      -6.4642      2.00000
      3      -6.4518      2.00000
      4      -4.6336      2.00000
      5      -3.2373      2.00000
      6      -1.3119      2.00000
      7      -0.3181      2.00000
      8      -0.0850      2.00000
      9       0.4279      2.00000
     10       1.9552      2.00000
     11       2.5959      2.00000
     12       3.6492      2.00000
     13       5.1789      2.00000
     14       6.8869      2.00000
     15       8.1273      2.00000
     16      10.8794      0.00000
     17      13.5097      0.00000
     18      13.9352      0.00000
     19      14.1473      0.00000
     20      15.2415      0.00000
     21      17.0270      0.00000
     22      18.5890      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4142      2.00000
      2      -7.9119      2.00000
      3      -5.1919      2.00000
      4      -4.8425      2.00000
      5      -3.4314      2.00000
      6       0.1113      2.00000
      7       1.0957      2.00000
      8       1.1920      2.00000
      9       1.9946      2.00000
     10       3.6583      2.00000
     11       4.1436      2.00000
     12       4.1741      2.00000
     13       5.2303      2.00000
     14       5.3516      2.00000
     15       6.7494      2.00000
     16       9.0864      2.00000
     17      13.0172      0.00000
     18      13.4149      0.00000
     19      14.4972      0.00000
     20      15.1560      0.00000
     21      15.9508      0.00000
     22      16.0935      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
  9.478  12.588  -0.000  -0.001   0.000   0.000   0.003  -0.002
 12.588  16.716  -0.000  -0.001   0.001   0.000   0.003  -0.002
 -0.000  -0.000  -3.706   0.000   0.001   7.261   0.000  -0.001
 -0.001  -0.001   0.000  -3.707  -0.001   0.000   7.264   0.003
  0.000   0.001   0.001  -0.001  -3.706  -0.001   0.003   7.262
  0.000   0.000   7.261   0.000  -0.001 -16.323  -0.001   0.001
  0.003   0.003   0.000   7.264   0.003  -0.001 -16.334  -0.006
 -0.002  -0.002  -0.001   0.003   7.262   0.001  -0.006 -16.326
 total augmentation occupancy for first ion, spin component:           1
  6.686  -2.861   0.026  -0.304   0.156   0.004  -0.044   0.024
 -2.861   1.340  -0.016   0.192  -0.099  -0.002   0.022  -0.013
  0.026  -0.016   1.569  -0.063  -0.052   0.127  -0.007  -0.008
 -0.304   0.192  -0.063   1.294   0.021  -0.008   0.094   0.015
  0.156  -0.099  -0.052   0.021   1.565  -0.008   0.015   0.128
  0.004  -0.002   0.127  -0.008  -0.008   0.012  -0.001  -0.001
 -0.044   0.022  -0.007   0.094   0.015  -0.001   0.009   0.002
  0.024  -0.013  -0.008   0.015   0.128  -0.001   0.002   0.012


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


    CHARGE:  cpu time    0.0620: real time    0.0621
    FORLOC:  cpu time    0.0025: real time    0.0025
    FORNL :  cpu time    0.1246: real time    0.1246
    STRESS:  cpu time    0.3031: real time    0.3031
    FORCOR:  cpu time    0.0272: real time    0.0272
    FORHAR:  cpu time    0.0068: real time    0.0068
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -401.67248  -414.26560  -562.20149   -47.54442   -19.86490    82.44941
  Hartree    45.06984    42.86872    12.68532   -10.53376    -1.88330    17.98754
  E(xc)    -119.71017  -119.76787  -119.99284    -0.16942     0.08192     0.53214
  Local    -106.16332   -93.33334    73.90880    53.76537    19.12530   -94.82458
  n-local   -23.84179   -24.71969   -21.88404    -0.19272     0.26009     3.01368
  augment    -2.56250    -2.54275    -2.56825     0.02115     0.00304    -0.03872
  Kinetic   496.30860   507.05066   501.85880     5.33018     1.68205   -40.21280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.58192     6.28005    -7.20379     0.67638    -0.59579   -31.09335
  in kB     -53.50667   212.41586  -243.66051    22.87794   -20.15200 -1051.69875
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.121E+02 0.245E+01 -.193E+02   -.127E+02 -.241E+01 0.200E+02   0.606E+00 0.822E-01 -.942E+00   0.243E-03 -.412E-03 -.118E-02
   -.121E+02 -.245E+01 0.193E+02   0.127E+02 0.241E+01 -.200E+02   -.606E+00 -.822E-01 0.942E+00   -.243E-03 0.412E-03 0.118E-02
   0.121E+02 0.245E+01 -.193E+02   -.127E+02 -.241E+01 0.200E+02   0.606E+00 0.822E-01 -.942E+00   0.243E-03 -.412E-03 -.118E-02
   -.121E+02 -.245E+01 0.193E+02   0.127E+02 0.241E+01 -.200E+02   -.606E+00 -.822E-01 0.942E+00   -.243E-03 0.412E-03 0.118E-02
   0.121E+02 0.245E+01 -.193E+02   -.127E+02 -.241E+01 0.200E+02   0.606E+00 0.822E-01 -.942E+00   0.243E-03 -.412E-03 -.118E-02
   -.121E+02 -.245E+01 0.193E+02   0.127E+02 0.241E+01 -.200E+02   -.606E+00 -.822E-01 0.942E+00   -.243E-03 0.412E-03 0.118E-02
   0.121E+02 0.245E+01 -.193E+02   -.127E+02 -.241E+01 0.200E+02   0.606E+00 0.822E-01 -.942E+00   0.243E-03 -.412E-03 -.118E-02
   -.121E+02 -.245E+01 0.193E+02   0.127E+02 0.241E+01 -.200E+02   -.606E+00 -.822E-01 0.942E+00   -.243E-03 0.412E-03 0.118E-02
 -----------------------------------------------------------------------------------------------
   0.598E-12 -.174E-11 -.152E-11   0.178E-14 -.444E-14 0.000E+00   0.333E-15 0.139E-16 -.777E-15   -.349E-14 -.627E-14 -.159E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80584     -1.97057     -0.96058         0.091599      0.112917     -0.195355
      2.18501     -2.55759     -1.02117        -0.091599     -0.112917      0.195355
      2.08709     -0.57805      1.38246         0.091599      0.112917     -0.195355
      3.46627     -1.16507      1.32187        -0.091599     -0.112917      0.195355
      1.63954      0.31444     -1.08559         0.091599      0.112917     -0.195355
      3.01871     -0.27258     -1.14618        -0.091599     -0.112917      0.195355
      3.27115     -1.57531     -0.42246         0.091599      0.112917     -0.195355
      4.65033     -2.16234     -0.48305        -0.091599     -0.112917      0.195355
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.73412387 eV

  energy  without entropy=      -65.73267173  energy(sigma->0) =      -65.73339780
 
 d Force = 0.3688433E-01[ 0.219E-01, 0.519E-01]  d Energy = 0.3729914E-01-0.415E-03
 d Force =-0.2565099E+01[-0.260E+01,-0.253E+01]  d Ewald  =-0.2568405E+01 0.331E-02


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


    POTLOK:  cpu time    0.0284: real time    0.0284


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.037299  1 .order   -0.036884   -0.051868   -0.021900
  (g-gl).g = 0.880E-01      g.g   = 0.139E+00  gl.gl    = 0.756E-01
 g(Force)  = 0.139E+00   g(Stress)= 0.000E+00 ortho     =-0.101E-02
 gamma     =   1.16451
 trial     =   0.37672
 opt step  =   0.61896  (harmonic =   0.65201) maximal distance =0.02386339
 next E    =   -65.741276   (d E  =  -0.04445)


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


    WAVPRE:  cpu time    0.0062: real time    0.0062
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0218: real time    0.0218
     LOOP+:  cpu time    4.5431: real time    4.5440


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


    POTLOK:  cpu time    0.0276: real time    0.0276
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5322: real time    0.5331
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0724: real time    0.0725
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6361: real time    0.6369

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.5956070E-02  (-0.1661496E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6865857 magnetization 

 Broyden mixing:
  rms(total) = 0.17534E-01    rms(broyden)= 0.17518E-01
  rms(prec ) = 0.31893E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1376.45779860
  -Hartree energ DENC   =      -101.37919661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.09170045
  PAW double counting   =      2710.88868270    -2716.13649115
  entropy T*S    EENTRO =        -0.00209587
  eigenvalues    EBANDS =        18.06290989
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.74007897 eV

  energy without entropy =      -65.73798310  energy(sigma->0) =      -65.73903104


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




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


    POTLOK:  cpu time    0.0462: real time    0.0463
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.8772: real time    0.8774
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0921: real time    0.0921
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.0209: real time    1.0212

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.1462243E-02  (-0.1815938E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6874237 magnetization 

 Broyden mixing:
  rms(total) = 0.11716E-01    rms(broyden)= 0.11715E-01
  rms(prec ) = 0.20611E-01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1376.45779860
  -Hartree energ DENC   =      -101.45340617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.09796358
  PAW double counting   =      2718.20195911    -2723.45291188
  entropy T*S    EENTRO =        -0.00207291
  eigenvalues    EBANDS =        18.13251544
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.74154121 eV

  energy without entropy =      -65.73946830  energy(sigma->0) =      -65.74050476


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




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


    POTLOK:  cpu time    0.0598: real time    0.0598
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.8374: real time    0.8409
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0718: real time    0.0718
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.9738: real time    0.9773

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1546541E-03  (-0.6941232E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6871907 magnetization 

 Broyden mixing:
  rms(total) = 0.16366E-02    rms(broyden)= 0.16362E-02
  rms(prec ) = 0.27898E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6543
  0.9887  2.3200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1376.45779860
  -Hartree energ DENC   =      -101.57327642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.10793822
  PAW double counting   =      2730.80961171    -2736.06711802
  entropy T*S    EENTRO =        -0.00205270
  eigenvalues    EBANDS =        18.24909903
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.74138656 eV

  energy without entropy =      -65.73933386  energy(sigma->0) =      -65.74036021


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0536
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.6062: real time    0.6062
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0573: real time    0.0573
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7237: real time    0.7237

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) :-0.3902570E-05  (-0.6756093E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6872005 magnetization 

 Broyden mixing:
  rms(total) = 0.11926E-02    rms(broyden)= 0.11926E-02
  rms(prec ) = 0.17595E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8732
  1.0596  2.6632  1.8968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1376.45779860
  -Hartree energ DENC   =      -101.56282131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.10712710
  PAW double counting   =      2731.27843894    -2736.53548906
  entropy T*S    EENTRO =        -0.00205557
  eigenvalues    EBANDS =        18.23899782
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.74139046 eV

  energy without entropy =      -65.73933490  energy(sigma->0) =      -65.74036268


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




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


    POTLOK:  cpu time    0.0299: real time    0.0299
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.4596: real time    0.4596
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4924: real time    0.4924

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.7733167E-06  (-0.1831930E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6872005 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1376.45779860
  -Hartree energ DENC   =      -101.55619145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.10667141
  PAW double counting   =      2733.03158399    -2738.28841549
  entropy T*S    EENTRO =        -0.00205812
  eigenvalues    EBANDS =        18.23260681
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.74139124 eV

  energy without entropy =      -65.73933312  energy(sigma->0) =      -65.74036218


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.1860       2 -46.1860       3 -46.1860       4 -46.1860       5 -46.1860
       6 -46.1860       7 -46.1860       8 -46.1860
 
 
 
 E-fermi :  10.1216     XC(G=0): -13.1418     alpha+bet :-16.9267

 Fermi energy:        10.1216325544

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3320      2.00000
      2      -6.8627      2.00000
      3      -5.4075      2.00000
      4      -3.3461      2.00000
      5      -2.8734      2.00000
      6      -1.1126      2.00000
      7      -0.2721      2.00000
      8       1.0294      2.00000
      9       2.4825      2.00000
     10       2.7739      2.00000
     11       4.5875      2.00000
     12       4.7646      2.00000
     13       5.1046      2.00000
     14       5.5183      2.00000
     15       8.0513      2.00000
     16       9.5070      2.00000
     17       9.9605      1.97734
     18      12.3920      0.00000
     19      13.7472      0.00000
     20      15.3057      0.00000
     21      15.9949      0.00000
     22      16.9125      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7641      2.00000
      2      -7.0429      2.00000
      3      -5.8766      2.00000
      4      -4.4429      2.00000
      5      -1.8968      2.00000
      6      -1.5098      2.00000
      7       0.0394      2.00000
      8       1.3071      2.00000
      9       1.5731      2.00000
     10       2.1183      2.00000
     11       3.8061      2.00000
     12       3.8652      2.00000
     13       4.3173      2.00000
     14       4.9279      2.00000
     15       5.4600      2.00000
     16       6.8638      2.00000
     17      11.9121      0.00000
     18      12.2290      0.00000
     19      15.9842      0.00000
     20      17.2017      0.00000
     21      18.0711      0.00000
     22      19.5099      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9041      2.00000
      2      -6.8334      2.00000
      3      -5.1965      2.00000
      4      -4.9437      2.00000
      5      -2.6893      2.00000
      6      -0.7383      2.00000
      7       0.2148      2.00000
      8       0.4075      2.00000
      9       1.6887      2.00000
     10       2.7761      2.00000
     11       3.1398      2.00000
     12       3.8928      2.00000
     13       4.2892      2.00000
     14       4.4654      2.00000
     15       5.7597      2.00000
     16       7.5620      2.00000
     17      11.1932      0.00000
     18      13.2976      0.00000
     19      16.9512      0.00000
     20      17.3641      0.00000
     21      17.3923      0.00000
     22      17.7891      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3800      2.00000
      2      -6.6538      2.00000
      3      -5.4319      2.00000
      4      -3.2136      2.00000
      5      -3.1965      2.00000
      6      -0.9906      2.00000
      7       0.0042      2.00000
      8       1.2002      2.00000
      9       2.2784      2.00000
     10       2.5705      2.00000
     11       3.1604      2.00000
     12       4.3281      2.00000
     13       5.5437      2.00000
     14       7.1554      2.00000
     15       7.3404      2.00000
     16       9.3748      2.00000
     17      10.5667      0.00000
     18      13.1070      0.00000
     19      15.0568      0.00000
     20      15.0766      0.00000
     21      15.1656      0.00000
     22      15.9588      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3886      2.00000
      2      -9.1597      2.00000
      3      -5.1820      2.00000
      4      -3.2481      2.00000
      5      -1.4373      2.00000
      6      -0.3465      2.00000
      7       0.7126      2.00000
      8       1.1518      2.00000
      9       1.5011      2.00000
     10       2.7551      2.00000
     11       2.8602      2.00000
     12       4.7572      2.00000
     13       4.9857      2.00000
     14       6.0869      2.00000
     15       6.5294      2.00000
     16       9.2715      2.00000
     17      11.1210      0.00000
     18      12.7914      0.00000
     19      13.8799      0.00000
     20      17.2405      0.00000
     21      17.3526      0.00000
     22      17.8378      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7784      2.00000
      2      -7.9040      2.00000
      3      -6.3984      2.00000
      4      -5.0856      2.00000
      5      -2.5233      2.00000
      6      -0.3578      2.00000
      7       0.7543      2.00000
      8       1.2880      2.00000
      9       1.6515      2.00000
     10       2.0691      2.00000
     11       2.5049      2.00000
     12       4.1809      2.00000
     13       4.7911      2.00000
     14       5.4017      2.00000
     15       6.5575      2.00000
     16       7.8433      2.00000
     17      10.8054      0.00000
     18      13.2251      0.00000
     19      13.7727      0.00000
     20      17.4074      0.00000
     21      17.8757      0.00000
     22      18.6548      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1023      2.00000
      2      -7.4580      2.00000
      3      -5.9139      2.00000
      4      -5.8350      2.00000
      5      -1.1243      2.00000
      6      -0.7668      2.00000
      7      -0.2420      2.00000
      8       1.4398      2.00000
      9       1.6422      2.00000
     10       1.6551      2.00000
     11       1.7266      2.00000
     12       4.6137      2.00000
     13       5.3451      2.00000
     14       6.0429      2.00000
     15       6.3201      2.00000
     16       7.6095      2.00000
     17      10.5053      0.00000
     18      13.7640      0.00000
     19      15.2900      0.00000
     20      16.1142      0.00000
     21      17.3186      0.00000
     22      18.1258      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4954      2.00000
      2      -9.0237      2.00000
      3      -5.3661      2.00000
      4      -2.3841      2.00000
      5      -1.7107      2.00000
      6       0.0204      2.00000
      7       0.2245      2.00000
      8       0.4254      2.00000
      9       1.2795      2.00000
     10       3.1327      2.00000
     11       3.7020      2.00000
     12       3.8474      2.00000
     13       4.2054      2.00000
     14       6.1041      2.00000
     15       8.0612      2.00000
     16       8.7382      2.00000
     17      10.2057      0.23469
     18      14.8474      0.00000
     19      15.8852      0.00000
     20      16.4729      0.00000
     21      16.5317      0.00000
     22      17.1285      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7056      2.00000
      2      -8.6283      2.00000
      3      -4.3563      2.00000
      4      -3.8409      2.00000
      5      -2.3200      2.00000
      6      -1.2282      2.00000
      7      -0.5046      2.00000
      8       2.0946      2.00000
      9       2.1407      2.00000
     10       3.8920      2.00000
     11       4.0862      2.00000
     12       4.1120      2.00000
     13       5.3500      2.00000
     14       6.0579      2.00000
     15       6.9479      2.00000
     16       7.6160      2.00000
     17      11.8886      0.00000
     18      13.8859      0.00000
     19      15.1551      0.00000
     20      15.3184      0.00000
     21      16.2795      0.00000
     22      16.6026      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2992      2.00000
      2      -7.0084      2.00000
      3      -6.2102      2.00000
      4      -5.1580      2.00000
      5      -2.1687      2.00000
      6      -1.8642      2.00000
      7      -0.8448      2.00000
      8       1.8272      2.00000
      9       2.1383      2.00000
     10       2.9852      2.00000
     11       3.1645      2.00000
     12       4.3665      2.00000
     13       4.4083      2.00000
     14       5.1026      2.00000
     15       7.3424      2.00000
     16       7.7338      2.00000
     17      11.8410      0.00000
     18      13.5596      0.00000
     19      14.5064      0.00000
     20      15.0961      0.00000
     21      16.5944      0.00000
     22      17.2537      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0635      2.00000
      2      -7.5241      2.00000
      3      -6.7452      2.00000
      4      -4.2310      2.00000
      5      -2.1678      2.00000
      6      -0.6640      2.00000
      7      -0.3951      2.00000
      8       0.7065      2.00000
      9       0.9115      2.00000
     10       2.8608      2.00000
     11       3.0697      2.00000
     12       4.0303      2.00000
     13       5.0292      2.00000
     14       5.2278      2.00000
     15       5.9550      2.00000
     16      10.0257      1.82490
     17      11.8770      0.00000
     18      12.6742      0.00000
     19      13.9961      0.00000
     20      16.1064      0.00000
     21      17.0340      0.00000
     22      17.1897      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6343      2.00000
      2      -8.7961      2.00000
      3      -4.7940      2.00000
      4      -3.5630      2.00000
      5      -1.9421      2.00000
      6      -0.1660      2.00000
      7      -0.0154      2.00000
      8       1.1192      2.00000
      9       1.9325      2.00000
     10       3.0886      2.00000
     11       3.3776      2.00000
     12       4.3902      2.00000
     13       4.6504      2.00000
     14       5.4242      2.00000
     15       7.4869      2.00000
     16       9.5766      2.00000
     17      12.1265      0.00000
     18      12.8226      0.00000
     19      14.8371      0.00000
     20      15.2779      0.00000
     21      16.3009      0.00000
     22      16.7757      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4374      2.00000
      2      -6.1229      2.00000
      3      -4.9244      2.00000
      4      -3.8479      2.00000
      5      -3.5086      2.00000
      6      -1.9384      2.00000
      7      -1.4504      2.00000
      8       2.5240      2.00000
      9       3.3077      2.00000
     10       3.3317      2.00000
     11       3.9784      2.00000
     12       4.8474      2.00000
     13       5.4152      2.00000
     14       6.1208      2.00000
     15       7.7718      2.00000
     16       8.8922      2.00000
     17       9.7928      2.00000
     18      13.7455      0.00000
     19      14.1548      0.00000
     20      14.6918      0.00000
     21      15.6328      0.00000
     22      16.1205      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9352      2.00000
      2      -6.9708      2.00000
      3      -4.6080      2.00000
      4      -4.1150      2.00000
      5      -3.2963      2.00000
      6      -2.7563      2.00000
      7      -0.2180      2.00000
      8       1.6756      2.00000
      9       2.3295      2.00000
     10       2.9313      2.00000
     11       3.2793      2.00000
     12       3.4280      2.00000
     13       3.5016      2.00000
     14       5.6424      2.00000
     15       6.5589      2.00000
     16       7.4791      2.00000
     17      10.9547      0.00000
     18      13.2932      0.00000
     19      16.5538      0.00000
     20      16.9134      0.00000
     21      17.0564      0.00000
     22      17.1616      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8915      2.00000
      2      -7.1203      2.00000
      3      -5.2768      2.00000
      4      -3.8725      2.00000
      5      -2.6411      2.00000
      6      -2.0788      2.00000
      7       0.7781      2.00000
      8       0.7917      2.00000
      9       1.1017      2.00000
     10       2.5785      2.00000
     11       2.6096      2.00000
     12       3.8516      2.00000
     13       4.8156      2.00000
     14       4.8774      2.00000
     15       5.1370      2.00000
     16       9.5540      2.00000
     17      11.7217      0.00000
     18      12.3339      0.00000
     19      15.1722      0.00000
     20      16.5178      0.00000
     21      17.0764      0.00000
     22      18.1216      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4266      2.00000
      2      -6.3481      2.00000
      3      -4.8344      2.00000
      4      -4.0174      2.00000
      5      -3.5840      2.00000
      6      -1.6863      2.00000
      7       0.3111      2.00000
      8       1.6086      2.00000
      9       2.6761      2.00000
     10       2.8264      2.00000
     11       3.3529      2.00000
     12       4.2297      2.00000
     13       5.5708      2.00000
     14       6.9544      2.00000
     15       6.9931      2.00000
     16      10.3010      0.01119
     17      11.3931      0.00000
     18      12.6814      0.00000
     19      13.3179      0.00000
     20      13.6350      0.00000
     21      15.8361      0.00000
     22      17.3185      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1526      2.00000
      2      -8.3888      2.00000
      3      -6.4237      2.00000
      4      -3.1145      2.00000
      5      -2.5392      2.00000
      6      -1.3362      2.00000
      7      -0.0136      2.00000
      8       2.2079      2.00000
      9       2.2201      2.00000
     10       3.1862      2.00000
     11       4.1695      2.00000
     12       4.8766      2.00000
     13       4.9964      2.00000
     14       6.3920      2.00000
     15       6.7345      2.00000
     16       7.2932      2.00000
     17      11.5293      0.00000
     18      12.5812      0.00000
     19      14.4602      0.00000
     20      16.4966      0.00000
     21      17.1894      0.00000
     22      17.2849      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.5961      2.00000
      2      -7.0521      2.00000
      3      -6.0863      2.00000
      4      -5.9986      2.00000
      5      -1.3046      2.00000
      6      -1.1971      2.00000
      7      -1.0726      2.00000
      8       0.4335      2.00000
      9       0.4516      2.00000
     10       1.4779      2.00000
     11       2.0294      2.00000
     12       3.5605      2.00000
     13       6.5777      2.00000
     14       7.2745      2.00000
     15       7.9445      2.00000
     16       8.0328      2.00000
     17      12.6708      0.00000
     18      12.9394      0.00000
     19      15.6210      0.00000
     20      17.4875      0.00000
     21      17.5343      0.00000
     22      18.6603      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8198      2.00000
      2      -7.0809      2.00000
      3      -5.8652      2.00000
      4      -5.3686      2.00000
      5      -3.0035      2.00000
      6      -0.4486      2.00000
      7      -0.4031      2.00000
      8      -0.0494      2.00000
      9       1.1298      2.00000
     10       1.1409      2.00000
     11       2.4299      2.00000
     12       2.8237      2.00000
     13       5.8225      2.00000
     14       6.0522      2.00000
     15       8.8040      2.00000
     16       9.9826      1.95070
     17      12.8518      0.00000
     18      12.9987      0.00000
     19      15.8281      0.00000
     20      16.2888      0.00000
     21      17.0208      0.00000
     22      18.4569      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2349      2.00000
      2      -8.3554      2.00000
      3      -6.2023      2.00000
      4      -3.4356      2.00000
      5      -1.9904      2.00000
      6      -1.9082      2.00000
      7       1.1348      2.00000
      8       1.4481      2.00000
      9       2.8566      2.00000
     10       3.0715      2.00000
     11       3.2775      2.00000
     12       3.7040      2.00000
     13       5.3806      2.00000
     14       5.5428      2.00000
     15       6.6132      2.00000
     16       9.7099      2.00000
     17      11.6395      0.00000
     18      13.0793      0.00000
     19      15.0219      0.00000
     20      15.2218      0.00000
     21      16.4637      0.00000
     22      16.8288      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0688      2.00000
      2      -8.4897      2.00000
      3      -7.9376      2.00000
      4      -5.0481      2.00000
      5      -1.4984      2.00000
      6       0.8124      2.00000
      7       1.6589      2.00000
      8       1.6591      2.00000
      9       1.8633      2.00000
     10       2.8383      2.00000
     11       3.8371      2.00000
     12       5.1842      2.00000
     13       5.7353      2.00000
     14       5.7856      2.00000
     15       5.9126      2.00000
     16       7.2248      2.00000
     17      11.3960      0.00000
     18      11.4916      0.00000
     19      15.0922      0.00000
     20      16.7961      0.00000
     21      17.1201      0.00000
     22      17.6702      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4642      2.00000
      2      -7.4472      2.00000
      3      -6.6939      2.00000
      4      -5.4156      2.00000
      5      -3.2996      2.00000
      6      -3.0053      2.00000
      7      -1.6572      2.00000
      8      -0.4641      2.00000
      9       2.8366      2.00000
     10       3.4597      2.00000
     11       3.5876      2.00000
     12       5.2911      2.00000
     13       6.7213      2.00000
     14       7.1761      2.00000
     15       7.7387      2.00000
     16       9.1682      2.00000
     17       9.8664      1.99969
     18      12.7648      0.00000
     19      15.0033      0.00000
     20      16.4434      0.00000
     21      16.5570      0.00000
     22      16.7324      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.8801      2.00000
      2      -7.0792      2.00000
      3      -6.9712      2.00000
      4      -4.7353      2.00000
      5      -2.9178      2.00000
      6      -2.8642      2.00000
      7      -2.1136      2.00000
      8      -1.0911      2.00000
      9       2.7749      2.00000
     10       3.7135      2.00000
     11       4.0476      2.00000
     12       4.4094      2.00000
     13       5.4136      2.00000
     14       7.3562      2.00000
     15       8.8823      2.00000
     16       9.8875      1.99907
     17      10.4816      0.00000
     18      12.5623      0.00000
     19      15.0676      0.00000
     20      15.4263      0.00000
     21      16.1594      0.00000
     22      17.0900      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2106      2.00000
      2      -8.3681      2.00000
      3      -7.9889      2.00000
      4      -4.8005      2.00000
      5      -1.2983      2.00000
      6       0.4991      2.00000
      7       1.3824      2.00000
      8       1.6823      2.00000
      9       2.6810      2.00000
     10       2.7819      2.00000
     11       3.8022      2.00000
     12       4.1382      2.00000
     13       4.4680      2.00000
     14       5.0182      2.00000
     15       7.0220      2.00000
     16       8.8261      2.00000
     17      10.7579      0.00000
     18      12.8997      0.00000
     19      15.8229      0.00000
     20      16.0696      0.00000
     21      16.4079      0.00000
     22      17.5588      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8467      2.00000
      2      -7.1889      2.00000
      3      -6.9025      2.00000
      4      -6.7289      2.00000
      5      -0.8725      2.00000
      6      -0.6229      2.00000
      7      -0.2527      2.00000
      8       3.0808      2.00000
      9       3.4219      2.00000
     10       3.7144      2.00000
     11       4.5991      2.00000
     12       5.1324      2.00000
     13       5.2352      2.00000
     14       5.2734      2.00000
     15       5.5299      2.00000
     16       6.8571      2.00000
     17      12.8346      0.00000
     18      13.1482      0.00000
     19      13.8926      0.00000
     20      15.5148      0.00000
     21      16.0434      0.00000
     22      16.2846      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5201      2.00000
      2      -6.1822      2.00000
      3      -5.7797      2.00000
      4      -5.5991      2.00000
      5      -3.7038      2.00000
      6      -3.2057      2.00000
      7      -2.5613      2.00000
      8      -0.8060      2.00000
      9       3.5161      2.00000
     10       3.6035      2.00000
     11       3.8298      2.00000
     12       5.4946      2.00000
     13       5.9068      2.00000
     14       6.7873      2.00000
     15       8.7258      2.00000
     16       9.5334      2.00000
     17      11.7005      0.00000
     18      13.1179      0.00000
     19      13.7113      0.00000
     20      15.0916      0.00000
     21      15.9144      0.00000
     22      16.3089      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3176      2.00000
      2      -6.8149      2.00000
      3      -6.2222      2.00000
      4      -5.2563      2.00000
      5      -2.8003      2.00000
      6      -2.5175      2.00000
      7      -2.4554      2.00000
      8      -1.6129      2.00000
      9       2.3429      2.00000
     10       3.9421      2.00000
     11       4.4831      2.00000
     12       4.6818      2.00000
     13       5.5293      2.00000
     14       7.5042      2.00000
     15       8.2569      2.00000
     16      10.3362      0.00241
     17      10.9992      0.00000
     18      13.7327      0.00000
     19      14.2420      0.00000
     20      14.6347      0.00000
     21      16.0121      0.00000
     22      16.1194      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8022      2.00000
      2      -7.3921      2.00000
      3      -6.8978      2.00000
      4      -6.7331      2.00000
      5      -0.6498      2.00000
      6       0.4071      2.00000
      7       0.4672      2.00000
      8       2.2279      2.00000
      9       2.3449      2.00000
     10       3.2318      2.00000
     11       3.3411      2.00000
     12       4.3328      2.00000
     13       5.0375      2.00000
     14       5.4961      2.00000
     15       7.6201      2.00000
     16       7.9657      2.00000
     17      11.0516      0.00000
     18      13.7602      0.00000
     19      14.4642      0.00000
     20      15.1742      0.00000
     21      16.1797      0.00000
     22      17.2536      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4113      2.00000
      2      -8.0412      2.00000
      3      -4.9019      2.00000
      4      -4.6879      2.00000
      5      -3.6238      2.00000
      6      -1.5032      2.00000
      7       1.1425      2.00000
      8       1.2247      2.00000
      9       2.9524      2.00000
     10       4.1973      2.00000
     11       4.6163      2.00000
     12       4.6476      2.00000
     13       4.9750      2.00000
     14       5.9976      2.00000
     15       6.0993      2.00000
     16       7.5460      2.00000
     17      12.8447      0.00000
     18      14.1889      0.00000
     19      14.9784      0.00000
     20      15.1868      0.00000
     21      15.2988      0.00000
     22      16.2674      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9399      2.00000
      2      -6.7436      2.00000
      3      -6.2562      2.00000
      4      -4.5819      2.00000
      5      -2.6874      2.00000
      6      -2.3513      2.00000
      7      -1.2526      2.00000
      8       0.6383      2.00000
      9       0.9793      2.00000
     10       1.7724      2.00000
     11       1.8755      2.00000
     12       4.6202      2.00000
     13       5.8921      2.00000
     14       7.0083      2.00000
     15       8.3660      2.00000
     16       8.9882      2.00000
     17      13.1452      0.00000
     18      14.6359      0.00000
     19      15.1031      0.00000
     20      15.2421      0.00000
     21      16.9334      0.00000
     22      17.7013      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9643      2.00000
      2      -6.5028      2.00000
      3      -6.5013      2.00000
      4      -4.6504      2.00000
      5      -3.2887      2.00000
      6      -1.2418      2.00000
      7      -0.3731      2.00000
      8      -0.1438      2.00000
      9       0.3752      2.00000
     10       2.0291      2.00000
     11       2.5202      2.00000
     12       3.5561      2.00000
     13       5.0852      2.00000
     14       6.7854      2.00000
     15       8.2273      2.00000
     16      11.0454      0.00000
     17      13.3600      0.00000
     18      13.8805      0.00000
     19      14.2230      0.00000
     20      15.0899      0.00000
     21      17.0458      0.00000
     22      18.6869      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4328      2.00000
      2      -7.9381      2.00000
      3      -5.2429      2.00000
      4      -4.8771      2.00000
      5      -3.4608      2.00000
      6       0.1858      2.00000
      7       1.0299      2.00000
      8       1.1243      2.00000
      9       1.9216      2.00000
     10       3.5764      2.00000
     11       4.0800      2.00000
     12       4.1568      2.00000
     13       5.2334      2.00000
     14       5.2452      2.00000
     15       6.8229      2.00000
     16       9.1530      2.00000
     17      12.9281      0.00000
     18      13.4758      0.00000
     19      14.4624      0.00000
     20      15.0708      0.00000
     21      15.9849      0.00000
     22      16.0229      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
  9.479  12.589  -0.000  -0.001   0.000   0.000   0.003  -0.002
 12.589  16.718  -0.000  -0.001   0.001   0.000   0.004  -0.003
 -0.000  -0.000  -3.706   0.000   0.001   7.261   0.000  -0.001
 -0.001  -0.001   0.000  -3.707  -0.001   0.000   7.264   0.003
  0.000   0.001   0.001  -0.001  -3.707  -0.001   0.003   7.262
  0.000   0.000   7.261   0.000  -0.001 -16.323  -0.001   0.001
  0.003   0.004   0.000   7.264   0.003  -0.001 -16.333  -0.006
 -0.002  -0.003  -0.001   0.003   7.262   0.001  -0.006 -16.326
 total augmentation occupancy for first ion, spin component:           1
  6.736  -2.887   0.020  -0.309   0.154   0.003  -0.045   0.024
 -2.887   1.352  -0.012   0.196  -0.097  -0.002   0.022  -0.012
  0.020  -0.012   1.578  -0.065  -0.051   0.128  -0.008  -0.008
 -0.309   0.196  -0.065   1.287   0.025  -0.008   0.093   0.015
  0.154  -0.097  -0.051   0.025   1.577  -0.008   0.015   0.130
  0.003  -0.002   0.128  -0.008  -0.008   0.012  -0.001  -0.001
 -0.045   0.022  -0.008   0.093   0.015  -0.001   0.008   0.002
  0.024  -0.012  -0.008   0.015   0.130  -0.001   0.002   0.013


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


    CHARGE:  cpu time    0.0484: real time    0.0484
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1178: real time    0.1178
    STRESS:  cpu time    0.2571: real time    0.2571
    FORCOR:  cpu time    0.0279: real time    0.0279
    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   110.98991   110.98991   110.98991
  Ewald    -394.28011  -408.42596  -573.75361   -47.85794   -22.60817    84.74161
  Hartree    46.54497    44.25186    10.75853   -10.44726    -2.41081    18.38899
  E(xc)    -119.75850  -119.82071  -120.10474    -0.17273     0.07238     0.53319
  Local    -114.11296   -99.88375    86.21085    53.73701    22.09613   -97.09690
  n-local   -23.83464   -24.76171   -22.19710    -0.28631     0.18843     2.98613
  augment    -2.58123    -2.56041    -2.57893     0.02392     0.00446    -0.04078
  Kinetic   495.30202   506.25779   505.18110     5.56183     2.30182   -40.24490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.73053     6.04702    -5.49399     0.55852    -0.35576   -30.73266
  in kB     -58.53334   204.53386  -185.82843    18.89124   -12.03316 -1039.49902
  external pressure =      -13.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.117E+02 0.224E+01 -.193E+02   -.124E+02 -.218E+01 0.202E+02   0.500E+00 0.672E-01 -.970E+00   0.221E-03 -.192E-03 -.285E-03
   -.117E+02 -.224E+01 0.193E+02   0.124E+02 0.218E+01 -.202E+02   -.500E+00 -.672E-01 0.970E+00   -.221E-03 0.192E-03 0.285E-03
   0.117E+02 0.224E+01 -.193E+02   -.124E+02 -.218E+01 0.202E+02   0.500E+00 0.672E-01 -.970E+00   0.221E-03 -.192E-03 -.285E-03
   -.117E+02 -.224E+01 0.193E+02   0.124E+02 0.218E+01 -.202E+02   -.500E+00 -.672E-01 0.970E+00   -.221E-03 0.192E-03 0.285E-03
   0.117E+02 0.224E+01 -.193E+02   -.124E+02 -.218E+01 0.202E+02   0.500E+00 0.672E-01 -.970E+00   0.221E-03 -.192E-03 -.285E-03
   -.117E+02 -.224E+01 0.193E+02   0.124E+02 0.218E+01 -.202E+02   -.500E+00 -.672E-01 0.970E+00   -.221E-03 0.192E-03 0.285E-03
   0.117E+02 0.224E+01 -.193E+02   -.124E+02 -.218E+01 0.202E+02   0.500E+00 0.672E-01 -.970E+00   0.221E-03 -.192E-03 -.285E-03
   -.117E+02 -.224E+01 0.193E+02   0.124E+02 0.218E+01 -.202E+02   -.500E+00 -.672E-01 0.970E+00   -.221E-03 0.192E-03 0.285E-03
 -----------------------------------------------------------------------------------------------
   0.339E-12 0.200E-11 0.257E-11   0.355E-14 0.933E-14 0.107E-13   0.555E-16 0.139E-16 0.133E-14   0.133E-14 0.642E-14 -.116E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80803     -1.97292     -0.96992        -0.179362      0.124408     -0.085728
      2.18282     -2.55525     -1.01183         0.179362     -0.124408      0.085728
      2.08928     -0.58040      1.37312        -0.179362      0.124408     -0.085728
      3.46408     -1.16273      1.33121         0.179362     -0.124408      0.085728
      1.64173      0.31210     -1.09493        -0.179362      0.124408     -0.085728
      3.01652     -0.27023     -1.13684         0.179362     -0.124408      0.085728
      3.27334     -1.57766     -0.43180        -0.179362      0.124408     -0.085728
      4.64814     -2.15999     -0.47371         0.179362     -0.124408      0.085728
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.74139124 eV

  energy  without entropy=      -65.73933312  energy(sigma->0) =      -65.74036218
 
 d Force = 0.7505044E-02[ 0.927E-03, 0.141E-01]  d Energy = 0.7267367E-02 0.238E-03
 d Force =-0.1679083E+01[-0.169E+01,-0.167E+01]  d Ewald  =-0.1679942E+01 0.859E-03


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


    POTLOK:  cpu time    0.0295: real time    0.0295


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




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


    WAVPRE:  cpu time    0.0064: real time    0.0154
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0224: real time    0.0224
     LOOP+:  cpu time    4.3711: real time    4.3848


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


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6563: real time    0.6576
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0679: real time    0.0679
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.7567: real time    0.7580

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.6149785E-02  (-0.9750319E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6866212 magnetization 

 Broyden mixing:
  rms(total) = 0.19860E-01    rms(broyden)= 0.19853E-01
  rms(prec ) = 0.38355E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1375.58189402
  -Hartree energ DENC   =      -101.93644474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.13019576
  PAW double counting   =      2732.96013736    -2738.21694025
  entropy T*S    EENTRO =        -0.00641826
  eigenvalues    EBANDS =        17.71161368
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.74754025 eV

  energy without entropy =      -65.74112199  energy(sigma->0) =      -65.74433112


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0398
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.8693: real time    0.8694
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0714: real time    0.0715
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.9857: real time    0.9859

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.7768490E-03  (-0.1502709E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6871611 magnetization 

 Broyden mixing:
  rms(total) = 0.12627E-01    rms(broyden)= 0.12627E-01
  rms(prec ) = 0.24169E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9661
  1.9661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1375.58189402
  -Hartree energ DENC   =      -101.92672162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.12932125
  PAW double counting   =      2736.57011331    -2741.82738511
  entropy T*S    EENTRO =        -0.00635479
  eigenvalues    EBANDS =        17.70239369
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.74831710 eV

  energy without entropy =      -65.74196231  energy(sigma->0) =      -65.74513970


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0411
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.7622: real time    0.7634
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0525: real time    0.0525
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8605: real time    0.8617

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) : 0.3365610E-03  (-0.1081364E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6871433 magnetization 

 Broyden mixing:
  rms(total) = 0.17061E-02    rms(broyden)= 0.17059E-02
  rms(prec ) = 0.33523E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5926
  0.9964  2.1889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1375.58189402
  -Hartree energ DENC   =      -101.94137805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.13039301
  PAW double counting   =      2742.17281192    -2747.43239416
  entropy T*S    EENTRO =        -0.00627036
  eigenvalues    EBANDS =        17.71854093
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.74798054 eV

  energy without entropy =      -65.74171017  energy(sigma->0) =      -65.74484535


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6138: real time    0.6138
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0510: real time    0.0510
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6972: real time    0.6972

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.8249470E-05  (-0.1613521E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6871372 magnetization 

 Broyden mixing:
  rms(total) = 0.13367E-02    rms(broyden)= 0.13367E-02
  rms(prec ) = 0.19537E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7930
  2.6541  1.3625  1.3625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1375.58189402
  -Hartree energ DENC   =      -101.94012397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.13032122
  PAW double counting   =      2742.25865095    -2747.51815472
  entropy T*S    EENTRO =        -0.00628056
  eigenvalues    EBANDS =        17.71728211
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.74798878 eV

  energy without entropy =      -65.74170823  energy(sigma->0) =      -65.74484851


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




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


    POTLOK:  cpu time    0.0295: real time    0.0295
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5062: real time    0.5062
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5385: real time    0.5385

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) :-0.8059244E-06  (-0.2478982E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6871372 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1375.58189402
  -Hartree energ DENC   =      -101.93895394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.13025387
  PAW double counting   =      2743.27486011    -2748.53448364
  entropy T*S    EENTRO =        -0.00628491
  eigenvalues    EBANDS =        17.71630273
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.74798959 eV

  energy without entropy =      -65.74170468  energy(sigma->0) =      -65.74484714


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.1957       2 -46.1957       3 -46.1957       4 -46.1957       5 -46.1957
       6 -46.1957       7 -46.1957       8 -46.1957
 
 
 
 E-fermi :  10.1531     XC(G=0): -13.1411     alpha+bet :-16.9267

 Fermi energy:        10.1530693077

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3434      2.00000
      2      -6.8850      2.00000
      3      -5.4223      2.00000
      4      -3.3617      2.00000
      5      -2.8726      2.00000
      6      -1.1714      2.00000
      7      -0.3642      2.00000
      8       1.0165      2.00000
      9       2.4627      2.00000
     10       2.8328      2.00000
     11       4.6430      2.00000
     12       4.7995      2.00000
     13       5.0177      2.00000
     14       5.5101      2.00000
     15       7.9160      2.00000
     16       9.5206      2.00000
     17      10.0193      1.94156
     18      12.3562      0.00000
     19      13.6087      0.00000
     20      15.2611      0.00000
     21      16.0557      0.00000
     22      16.8646      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7769      2.00000
      2      -7.0577      2.00000
      3      -5.9071      2.00000
      4      -4.4410      2.00000
      5      -1.9776      2.00000
      6      -1.5034      2.00000
      7       0.0131      2.00000
      8       1.3432      2.00000
      9       1.4684      2.00000
     10       2.1220      2.00000
     11       3.7256      2.00000
     12       3.8576      2.00000
     13       4.3849      2.00000
     14       4.9645      2.00000
     15       5.4129      2.00000
     16       6.8516      2.00000
     17      11.9677      0.00000
     18      12.1821      0.00000
     19      15.8475      0.00000
     20      17.2811      0.00000
     21      18.0072      0.00000
     22      19.5372      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9167      2.00000
      2      -6.8518      2.00000
      3      -5.2123      2.00000
      4      -4.9843      2.00000
      5      -2.6979      2.00000
      6      -0.6970      2.00000
      7       0.1413      2.00000
      8       0.3965      2.00000
      9       1.6763      2.00000
     10       2.7719      2.00000
     11       3.0855      2.00000
     12       3.8284      2.00000
     13       4.2514      2.00000
     14       4.4116      2.00000
     15       5.8162      2.00000
     16       7.5838      2.00000
     17      11.1705      0.00000
     18      13.4020      0.00000
     19      16.9807      0.00000
     20      17.2991      0.00000
     21      17.3741      0.00000
     22      17.6964      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3915      2.00000
      2      -6.6739      2.00000
      3      -5.4568      2.00000
      4      -3.2337      2.00000
      5      -3.2150      2.00000
      6      -1.0147      2.00000
      7      -0.0229      2.00000
      8       1.2129      2.00000
      9       2.2632      2.00000
     10       2.5923      2.00000
     11       3.0818      2.00000
     12       4.2934      2.00000
     13       5.5261      2.00000
     14       7.2018      2.00000
     15       7.2063      2.00000
     16       9.3790      2.00000
     17      10.5801      0.00000
     18      13.1763      0.00000
     19      14.9695      0.00000
     20      15.0168      0.00000
     21      15.2652      0.00000
     22      15.9237      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4006      2.00000
      2      -9.1744      2.00000
      3      -5.1973      2.00000
      4      -3.2568      2.00000
      5      -1.5184      2.00000
      6      -0.4239      2.00000
      7       0.7083      2.00000
      8       1.1584      2.00000
      9       1.5223      2.00000
     10       2.7561      2.00000
     11       2.8467      2.00000
     12       4.8021      2.00000
     13       5.0133      2.00000
     14       5.9931      2.00000
     15       6.4245      2.00000
     16       9.3586      2.00000
     17      11.1389      0.00000
     18      12.7103      0.00000
     19      13.7162      0.00000
     20      17.1876      0.00000
     21      17.3313      0.00000
     22      17.9496      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.7916      2.00000
      2      -7.9240      2.00000
      3      -6.4150      2.00000
      4      -5.0883      2.00000
      5      -2.5730      2.00000
      6      -0.4152      2.00000
      7       0.7719      2.00000
      8       1.2363      2.00000
      9       1.6376      2.00000
     10       2.0740      2.00000
     11       2.5185      2.00000
     12       4.1087      2.00000
     13       4.7634      2.00000
     14       5.3174      2.00000
     15       6.6388      2.00000
     16       7.9633      2.00000
     17      10.6617      0.00000
     18      13.3244      0.00000
     19      13.6370      0.00000
     20      17.3670      0.00000
     21      17.9512      0.00000
     22      18.8130      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1162      2.00000
      2      -7.4705      2.00000
      3      -5.9494      2.00000
      4      -5.8535      2.00000
      5      -1.0744      2.00000
      6      -0.7783      2.00000
      7      -0.2498      2.00000
      8       1.3951      2.00000
      9       1.5700      2.00000
     10       1.5844      2.00000
     11       1.6816      2.00000
     12       4.5735      2.00000
     13       5.2959      2.00000
     14       6.1190      2.00000
     15       6.3192      2.00000
     16       7.6833      2.00000
     17      10.3858      0.00100
     18      13.8723      0.00000
     19      15.2059      0.00000
     20      16.1711      0.00000
     21      17.3088      0.00000
     22      18.0719      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5078      2.00000
      2      -9.0370      2.00000
      3      -5.3957      2.00000
      4      -2.4353      2.00000
      5      -1.7025      2.00000
      6       0.0373      2.00000
      7       0.2221      2.00000
      8       0.3728      2.00000
      9       1.2504      2.00000
     10       3.1158      2.00000
     11       3.7551      2.00000
     12       3.7555      2.00000
     13       4.1774      2.00000
     14       6.0013      2.00000
     15       8.1060      2.00000
     16       8.7712      2.00000
     17      10.1617      0.90328
     18      14.8668      0.00000
     19      15.8093      0.00000
     20      16.5132      0.00000
     21      16.5516      0.00000
     22      17.1202      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7181      2.00000
      2      -8.6422      2.00000
      3      -4.3693      2.00000
      4      -3.8395      2.00000
      5      -2.4020      2.00000
      6      -1.2877      2.00000
      7      -0.5169      2.00000
      8       2.0768      2.00000
      9       2.1958      2.00000
     10       3.8514      2.00000
     11       4.1073      2.00000
     12       4.1267      2.00000
     13       5.2606      2.00000
     14       6.0807      2.00000
     15       7.0017      2.00000
     16       7.5009      2.00000
     17      11.8276      0.00000
     18      13.8497      0.00000
     19      15.0838      0.00000
     20      15.3020      0.00000
     21      16.3152      0.00000
     22      16.6181      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3149      2.00000
      2      -7.0243      2.00000
      3      -6.2199      2.00000
      4      -5.1713      2.00000
      5      -2.2263      2.00000
      6      -1.9059      2.00000
      7      -0.8617      2.00000
      8       1.8463      2.00000
      9       2.1700      2.00000
     10       2.9257      2.00000
     11       3.1115      2.00000
     12       4.3311      2.00000
     13       4.3916      2.00000
     14       5.1448      2.00000
     15       7.2479      2.00000
     16       7.8314      2.00000
     17      11.7264      0.00000
     18      13.4775      0.00000
     19      14.5799      0.00000
     20      15.2020      0.00000
     21      16.6873      0.00000
     22      17.1694      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0753      2.00000
      2      -7.5403      2.00000
      3      -6.7723      2.00000
      4      -4.2605      2.00000
      5      -2.1669      2.00000
      6      -0.6268      2.00000
      7      -0.4241      2.00000
      8       0.6814      2.00000
      9       0.8592      2.00000
     10       2.8056      2.00000
     11       3.0167      2.00000
     12       3.9431      2.00000
     13       5.0606      2.00000
     14       5.2880      2.00000
     15       5.9027      2.00000
     16      10.1429      1.11467
     17      11.7560      0.00000
     18      12.5756      0.00000
     19      14.0779      0.00000
     20      16.1635      0.00000
     21      17.1109      0.00000
     22      17.1240      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6460      2.00000
      2      -8.8106      2.00000
      3      -4.8305      2.00000
      4      -3.5888      2.00000
      5      -1.9643      2.00000
      6      -0.1756      2.00000
      7       0.0480      2.00000
      8       1.0758      2.00000
      9       1.8331      2.00000
     10       3.0858      2.00000
     11       3.3857      2.00000
     12       4.3040      2.00000
     13       4.7127      2.00000
     14       5.3021      2.00000
     15       7.5281      2.00000
     16       9.6112      2.00000
     17      11.9881      0.00000
     18      12.8464      0.00000
     19      14.8638      0.00000
     20      15.2127      0.00000
     21      16.2650      0.00000
     22      16.8879      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4489      2.00000
      2      -6.1496      2.00000
      3      -4.9362      2.00000
      4      -3.8453      2.00000
      5      -3.5159      2.00000
      6      -2.0002      2.00000
      7      -1.5189      2.00000
      8       2.4679      2.00000
      9       3.3850      2.00000
     10       3.3854      2.00000
     11       3.9460      2.00000
     12       4.7648      2.00000
     13       5.4551      2.00000
     14       6.1162      2.00000
     15       7.7785      2.00000
     16       8.7509      2.00000
     17       9.7793      2.00000
     18      13.7192      0.00000
     19      14.2228      0.00000
     20      14.5402      0.00000
     21      15.6492      0.00000
     22      16.1736      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9489      2.00000
      2      -6.9835      2.00000
      3      -4.6536      2.00000
      4      -4.0964      2.00000
      5      -3.2818      2.00000
      6      -2.8534      2.00000
      7      -0.2650      2.00000
      8       1.6558      2.00000
      9       2.3725      2.00000
     10       2.9778      2.00000
     11       3.2084      2.00000
     12       3.4366      2.00000
     13       3.4430      2.00000
     14       5.6353      2.00000
     15       6.6257      2.00000
     16       7.3617      2.00000
     17      10.9460      0.00000
     18      13.3433      0.00000
     19      16.5480      0.00000
     20      16.8311      0.00000
     21      16.9953      0.00000
     22      17.1958      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9034      2.00000
      2      -7.1416      2.00000
      3      -5.2967      2.00000
      4      -3.9219      2.00000
      5      -2.6542      2.00000
      6      -2.0601      2.00000
      7       0.7299      2.00000
      8       0.8075      2.00000
      9       1.0743      2.00000
     10       2.5415      2.00000
     11       2.6170      2.00000
     12       3.8337      2.00000
     13       4.7244      2.00000
     14       4.9215      2.00000
     15       5.0483      2.00000
     16       9.6030      2.00000
     17      11.7640      0.00000
     18      12.3514      0.00000
     19      15.0580      0.00000
     20      16.6021      0.00000
     21      17.0302      0.00000
     22      18.0486      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4379      2.00000
      2      -6.3714      2.00000
      3      -4.8575      2.00000
      4      -4.0574      2.00000
      5      -3.5835      2.00000
      6      -1.7138      2.00000
      7       0.3653      2.00000
      8       1.5669      2.00000
      9       2.6238      2.00000
     10       2.7903      2.00000
     11       3.2748      2.00000
     12       4.2738      2.00000
     13       5.5804      2.00000
     14       6.8395      2.00000
     15       6.9993      2.00000
     16      10.3289      0.01290
     17      11.3841      0.00000
     18      12.7669      0.00000
     19      13.1739      0.00000
     20      13.5917      0.00000
     21      15.9136      0.00000
     22      17.3037      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1653      2.00000
      2      -8.4025      2.00000
      3      -6.4492      2.00000
      4      -3.0728      2.00000
      5      -2.6289      2.00000
      6      -1.3320      2.00000
      7      -0.0749      2.00000
      8       2.0981      2.00000
      9       2.2584      2.00000
     10       3.1874      2.00000
     11       4.1439      2.00000
     12       4.7799      2.00000
     13       5.0632      2.00000
     14       6.4736      2.00000
     15       6.7022      2.00000
     16       7.2926      2.00000
     17      11.5194      0.00000
     18      12.4916      0.00000
     19      14.3250      0.00000
     20      16.6195      0.00000
     21      17.2733      0.00000
     22      17.2993      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6121      2.00000
      2      -7.0613      2.00000
      3      -6.0926      2.00000
      4      -6.0380      2.00000
      5      -1.2835      2.00000
      6      -1.2528      2.00000
      7      -1.1339      2.00000
      8       0.4361      2.00000
      9       0.4405      2.00000
     10       1.4353      2.00000
     11       2.0082      2.00000
     12       3.6332      2.00000
     13       6.4697      2.00000
     14       7.1474      2.00000
     15       8.0367      2.00000
     16       8.1037      2.00000
     17      12.6209      0.00000
     18      12.9320      0.00000
     19      15.4847      0.00000
     20      17.4853      0.00000
     21      17.5126      0.00000
     22      18.5959      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8319      2.00000
      2      -7.1076      2.00000
      3      -5.8949      2.00000
      4      -5.3661      2.00000
      5      -3.0545      2.00000
      6      -0.4060      2.00000
      7      -0.4047      2.00000
      8      -0.0993      2.00000
      9       1.0472      2.00000
     10       1.1980      2.00000
     11       2.4271      2.00000
     12       2.7986      2.00000
     13       5.7055      2.00000
     14       5.9535      2.00000
     15       8.8803      2.00000
     16      10.0864      1.65405
     17      12.8348      0.00000
     18      12.9631      0.00000
     19      15.7520      0.00000
     20      16.3476      0.00000
     21      16.9329      0.00000
     22      18.5672      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2472      2.00000
      2      -8.3723      2.00000
      3      -6.2203      2.00000
      4      -3.5053      2.00000
      5      -1.9531      2.00000
      6      -1.9064      2.00000
      7       1.0522      2.00000
      8       1.5039      2.00000
      9       2.9058      2.00000
     10       2.9728      2.00000
     11       3.2180      2.00000
     12       3.6394      2.00000
     13       5.3061      2.00000
     14       5.4936      2.00000
     15       6.6639      2.00000
     16       9.8462      1.99999
     17      11.6507      0.00000
     18      12.9609      0.00000
     19      15.1300      0.00000
     20      15.1365      0.00000
     21      16.4128      0.00000
     22      16.8530      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.0823      2.00000
      2      -8.5069      2.00000
      3      -7.9516      2.00000
      4      -5.0585      2.00000
      5      -1.5516      2.00000
      6       0.7652      2.00000
      7       1.6007      2.00000
      8       1.6643      2.00000
      9       1.8404      2.00000
     10       2.8731      2.00000
     11       3.7772      2.00000
     12       5.2601      2.00000
     13       5.6267      2.00000
     14       5.6785      2.00000
     15       5.9751      2.00000
     16       7.3532      2.00000
     17      11.2743      0.00000
     18      11.4853      0.00000
     19      14.9705      0.00000
     20      16.8796      0.00000
     21      17.0583      0.00000
     22      17.7328      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.4813      2.00000
      2      -7.4753      2.00000
      3      -6.6997      2.00000
      4      -5.4074      2.00000
      5      -3.3734      2.00000
      6      -3.0488      2.00000
      7      -1.6220      2.00000
      8      -0.4775      2.00000
      9       2.7852      2.00000
     10       3.3819      2.00000
     11       3.5981      2.00000
     12       5.3613      2.00000
     13       6.6797      2.00000
     14       7.2398      2.00000
     15       7.6225      2.00000
     16       9.2702      2.00000
     17       9.7274      2.00000
     18      12.8069      0.00000
     19      14.8766      0.00000
     20      16.5452      0.00000
     21      16.5579      0.00000
     22      16.6449      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.8922      2.00000
      2      -7.1120      2.00000
      3      -6.9793      2.00000
      4      -4.7775      2.00000
      5      -2.9032      2.00000
      6      -2.8993      2.00000
      7      -2.0716      2.00000
      8      -1.1439      2.00000
      9       2.7011      2.00000
     10       3.7676      2.00000
     11       3.9828      2.00000
     12       4.3999      2.00000
     13       5.3465      2.00000
     14       7.2676      2.00000
     15       8.9639      2.00000
     16       9.9722      1.98946
     17      10.3911      0.00076
     18      12.6059      0.00000
     19      15.0567      0.00000
     20      15.3875      0.00000
     21      16.0404      0.00000
     22      17.2004      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2238      2.00000
      2      -8.3820      2.00000
      3      -8.0080      2.00000
      4      -4.8258      2.00000
      5      -1.3093      2.00000
      6       0.4970      2.00000
      7       1.4195      2.00000
      8       1.6416      2.00000
      9       2.6161      2.00000
     10       2.6875      2.00000
     11       3.8508      2.00000
     12       4.0757      2.00000
     13       4.3828      2.00000
     14       4.9854      2.00000
     15       7.0703      2.00000
     16       8.9364      2.00000
     17      10.7250      0.00000
     18      12.8389      0.00000
     19      15.7586      0.00000
     20      16.1328      0.00000
     21      16.3894      0.00000
     22      17.6183      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8608      2.00000
      2      -7.2056      2.00000
      3      -6.9160      2.00000
      4      -6.7436      2.00000
      5      -0.8906      2.00000
      6      -0.6584      2.00000
      7      -0.3172      2.00000
      8       3.0973      2.00000
      9       3.3481      2.00000
     10       3.6578      2.00000
     11       4.6003      2.00000
     12       5.1028      2.00000
     13       5.2686      2.00000
     14       5.3388      2.00000
     15       5.6125      2.00000
     16       6.7261      2.00000
     17      12.8058      0.00000
     18      13.1041      0.00000
     19      13.8423      0.00000
     20      15.4905      0.00000
     21      16.0326      0.00000
     22      16.3108      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5409      2.00000
      2      -6.1818      2.00000
      3      -5.7773      2.00000
      4      -5.6255      2.00000
      5      -3.7521      2.00000
      6      -3.2751      2.00000
      7      -2.5678      2.00000
      8      -0.7784      2.00000
      9       3.5475      2.00000
     10       3.5981      2.00000
     11       3.7485      2.00000
     12       5.5068      2.00000
     13       5.7998      2.00000
     14       6.8530      2.00000
     15       8.6010      2.00000
     16       9.6335      2.00000
     17      11.6242      0.00000
     18      13.1832      0.00000
     19      13.6657      0.00000
     20      15.0129      0.00000
     21      15.8594      0.00000
     22      16.3353      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3283      2.00000
      2      -6.8518      2.00000
      3      -6.2292      2.00000
      4      -5.2881      2.00000
      5      -2.8521      2.00000
      6      -2.5120      2.00000
      7      -2.4104      2.00000
      8      -1.6483      2.00000
      9       2.2924      2.00000
     10       3.9559      2.00000
     11       4.3919      2.00000
     12       4.6870      2.00000
     13       5.5233      2.00000
     14       7.3910      2.00000
     15       8.3303      2.00000
     16      10.2148      0.38233
     17      11.1006      0.00000
     18      13.7265      0.00000
     19      14.2318      0.00000
     20      14.6021      0.00000
     21      16.0453      0.00000
     22      16.1437      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8146      2.00000
      2      -7.4069      2.00000
      3      -6.9220      2.00000
      4      -6.7507      2.00000
      5      -0.6687      2.00000
      6       0.4435      2.00000
      7       0.4491      2.00000
      8       2.2047      2.00000
      9       2.2648      2.00000
     10       3.1480      2.00000
     11       3.3673      2.00000
     12       4.2124      2.00000
     13       4.9385      2.00000
     14       5.5978      2.00000
     15       7.6965      2.00000
     16       8.0198      2.00000
     17      10.9277      0.00000
     18      13.7197      0.00000
     19      14.4418      0.00000
     20      15.1954      0.00000
     21      16.1569      0.00000
     22      17.3718      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4242      2.00000
      2      -8.0548      2.00000
      3      -4.9162      2.00000
      4      -4.7434      2.00000
      5      -3.5969      2.00000
      6      -1.5349      2.00000
      7       1.0611      2.00000
      8       1.1609      2.00000
      9       3.0017      2.00000
     10       4.1605      2.00000
     11       4.5206      2.00000
     12       4.6540      2.00000
     13       5.0372      2.00000
     14       6.0225      2.00000
     15       6.1902      2.00000
     16       7.4219      2.00000
     17      12.8170      0.00000
     18      14.0327      0.00000
     19      14.9297      0.00000
     20      15.1732      0.00000
     21      15.3922      0.00000
     22      16.3746      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9571      2.00000
      2      -6.7522      2.00000
      3      -6.2612      2.00000
      4      -4.6407      2.00000
      5      -2.6609      2.00000
      6      -2.4037      2.00000
      7      -1.3304      2.00000
      8       0.6928      2.00000
      9       1.0050      2.00000
     10       1.7492      2.00000
     11       1.8229      2.00000
     12       4.6332      2.00000
     13       5.7859      2.00000
     14       7.0849      2.00000
     15       8.2282      2.00000
     16       9.0766      2.00000
     17      13.1075      0.00000
     18      14.6093      0.00000
     19      15.0692      0.00000
     20      15.1830      0.00000
     21      16.9628      0.00000
     22      17.7792      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9758      2.00000
      2      -6.5356      2.00000
      3      -6.5260      2.00000
      4      -4.6206      2.00000
      5      -3.3815      2.00000
      6      -1.1988      2.00000
      7      -0.4053      2.00000
      8      -0.1440      2.00000
      9       0.3258      2.00000
     10       2.0859      2.00000
     11       2.5300      2.00000
     12       3.4907      2.00000
     13       4.9818      2.00000
     14       6.6569      2.00000
     15       8.2994      2.00000
     16      11.1842      0.00000
     17      13.2749      0.00000
     18      13.8040      0.00000
     19      14.2363      0.00000
     20      15.0263      0.00000
     21      17.1431      0.00000
     22      18.4564      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4449      2.00000
      2      -7.9544      2.00000
      3      -5.2777      2.00000
      4      -4.9036      2.00000
      5      -3.4597      2.00000
      6       0.2253      2.00000
      7       1.0496      2.00000
      8       1.0540      2.00000
      9       1.8920      2.00000
     10       3.4652      2.00000
     11       4.0387      2.00000
     12       4.1298      2.00000
     13       5.1524      2.00000
     14       5.2534      2.00000
     15       6.8822      2.00000
     16       9.2331      2.00000
     17      12.7992      0.00000
     18      13.4974      0.00000
     19      14.3935      0.00000
     20      15.0308      0.00000
     21      15.9735      0.00000
     22      16.1238      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
  9.480  12.590   0.000  -0.001   0.001  -0.000   0.003  -0.002
 12.590  16.719   0.000  -0.001   0.001  -0.000   0.004  -0.003
  0.000   0.000  -3.707   0.000   0.001   7.262   0.000  -0.001
 -0.001  -0.001   0.000  -3.707  -0.002   0.000   7.265   0.003
  0.001   0.001   0.001  -0.002  -3.707  -0.001   0.003   7.263
 -0.000  -0.000   7.262   0.000  -0.001 -16.325  -0.001   0.001
  0.003   0.004   0.000   7.265   0.003  -0.001 -16.335  -0.006
 -0.002  -0.003  -0.001   0.003   7.263   0.001  -0.006 -16.327
 total augmentation occupancy for first ion, spin component:           1
  6.761  -2.900   0.032  -0.320   0.134   0.005  -0.046   0.021
 -2.900   1.360  -0.018   0.204  -0.086  -0.002   0.023  -0.011
  0.032  -0.018   1.590  -0.070  -0.045   0.130  -0.009  -0.007
 -0.320   0.204  -0.070   1.283   0.029  -0.009   0.092   0.016
  0.134  -0.086  -0.045   0.029   1.574  -0.007   0.016   0.130
  0.005  -0.002   0.130  -0.009  -0.007   0.012  -0.001  -0.001
 -0.046   0.023  -0.009   0.092   0.016  -0.001   0.008   0.002
  0.021  -0.011  -0.007   0.016   0.130  -0.001   0.002   0.013


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


    CHARGE:  cpu time    0.0521: real time    0.0521
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1182: real time    0.1182
    STRESS:  cpu time    0.3154: real time    0.3157
    FORCOR:  cpu time    0.0336: real time    0.0336
    FORHAR:  cpu time    0.0084: real time    0.0084
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -395.51424  -400.28074  -579.78879   -44.88018   -26.26407    86.65332
  Hartree    46.65922    45.70213     9.57639    -9.87353    -3.00154    18.63932
  E(xc)    -119.78335  -119.82469  -120.15273    -0.16619     0.06258     0.52991
  Local    -113.52301  -108.40121    93.07172    50.44870    25.87938   -98.85467
  n-local   -23.67114   -24.65130   -22.26520    -0.37156     0.17575     2.87267
  augment    -2.58022    -2.56738    -2.58089     0.02382     0.00621    -0.04161
  Kinetic   494.98168   504.84895   507.31223     5.62980     2.83048   -39.65804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.44115     5.81566    -3.83736     0.81087    -0.31121   -29.85911
  in kB     -82.56927   196.70856  -129.79456    27.42664   -10.52647 -1009.95205
  external pressure =       -5.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.105E+02 0.273E+01 -.198E+02   -.111E+02 -.284E+01 0.208E+02   0.550E+00 -.279E-01 -.108E+01   -.971E-03 0.361E-03 -.962E-03
   -.105E+02 -.273E+01 0.198E+02   0.111E+02 0.284E+01 -.208E+02   -.550E+00 0.279E-01 0.108E+01   0.971E-03 -.361E-03 0.962E-03
   0.105E+02 0.273E+01 -.198E+02   -.111E+02 -.284E+01 0.208E+02   0.550E+00 -.279E-01 -.108E+01   -.971E-03 0.361E-03 -.962E-03
   -.105E+02 -.273E+01 0.198E+02   0.111E+02 0.284E+01 -.208E+02   -.550E+00 0.279E-01 0.108E+01   0.971E-03 -.361E-03 0.962E-03
   0.105E+02 0.273E+01 -.198E+02   -.111E+02 -.284E+01 0.208E+02   0.550E+00 -.279E-01 -.108E+01   -.971E-03 0.361E-03 -.962E-03
   -.105E+02 -.273E+01 0.198E+02   0.111E+02 0.284E+01 -.208E+02   -.550E+00 0.279E-01 0.108E+01   0.971E-03 -.361E-03 0.962E-03
   0.105E+02 0.273E+01 -.198E+02   -.111E+02 -.284E+01 0.208E+02   0.550E+00 -.279E-01 -.108E+01   -.971E-03 0.361E-03 -.962E-03
   -.105E+02 -.273E+01 0.198E+02   0.111E+02 0.284E+01 -.208E+02   -.550E+00 0.279E-01 0.108E+01   0.971E-03 -.361E-03 0.962E-03
 -----------------------------------------------------------------------------------------------
   0.455E-14 0.127E-11 0.138E-11   0.888E-14 0.107E-13 0.000E+00   0.111E-15 0.104E-16 -.444E-15   0.486E-14 0.277E-14 -.742E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80549     -1.97159     -0.97655        -0.108690     -0.136770     -0.082882
      2.18536     -2.55658     -1.00520         0.108690      0.136770      0.082882
      2.08675     -0.57907      1.36649        -0.108690     -0.136770     -0.082882
      3.46661     -1.16406      1.33785         0.108690      0.136770      0.082882
      1.63919      0.31343     -1.10156        -0.108690     -0.136770     -0.082882
      3.01906     -0.27156     -1.13021         0.108690      0.136770      0.082882
      3.27081     -1.57633     -0.43843        -0.108690     -0.136770     -0.082882
      4.65067     -2.16132     -0.46708         0.108690      0.136770      0.082882
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.74798959 eV

  energy  without entropy=      -65.74170468  energy(sigma->0) =      -65.74484714
 
 d Force = 0.7328906E-02[ 0.515E-02, 0.951E-02]  d Energy = 0.6598356E-02 0.731E-03
 d Force =-0.8758067E+00[-0.908E+00,-0.844E+00]  d Ewald  =-0.8759046E+00 0.979E-04


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


    POTLOK:  cpu time    0.0377: real time    0.0377


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.006598  1 .order   -0.007329   -0.009508   -0.005149
  (g-gl).g = 0.413E-01      g.g   = 0.212E-01  gl.gl    = 0.139E+00
 g(Force)  = 0.212E-01   g(Stress)= 0.000E+00 ortho     = 0.383E-02
 gamma     =   0.29733
 trial     =   0.42516
 opt step  =   0.92744  (harmonic =   0.92744) maximal distance =0.01446708
 next E    =   -65.751762   (d E  =  -0.01037)


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


    WAVPRE:  cpu time    0.0079: real time    0.0079
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0307: real time    0.0307
     LOOP+:  cpu time    4.4510: real time    4.4540


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


    POTLOK:  cpu time    0.0358: real time    0.0358
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.7690: real time    0.7690
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.1029: real time    0.1029
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.9126: real time    0.9126

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.7166938E-02  (-0.1360279E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6848381 magnetization 

 Broyden mixing:
  rms(total) = 0.25848E-01    rms(broyden)= 0.25840E-01
  rms(prec ) = 0.49551E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1374.46576779
  -Hartree energ DENC   =      -102.41496308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.15975213
  PAW double counting   =      2743.27109831    -2748.53069477
  entropy T*S    EENTRO =        -0.00698545
  eigenvalues    EBANDS =        17.04019473
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.75515572 eV

  energy without entropy =      -65.74817028  energy(sigma->0) =      -65.75166300


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0503
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.9014: real time    0.9017
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.0166: real time    1.0169

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.9941066E-03  (-0.2107120E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6855698 magnetization 

 Broyden mixing:
  rms(total) = 0.16121E-01    rms(broyden)= 0.16120E-01
  rms(prec ) = 0.30654E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0115
  2.0115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1374.46576779
  -Hartree energ DENC   =      -102.38794274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.15734363
  PAW double counting   =      2747.62498291    -2752.88433342
  entropy T*S    EENTRO =        -0.00697007
  eigenvalues    EBANDS =        17.01432744
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.75614983 eV

  energy without entropy =      -65.74917976  energy(sigma->0) =      -65.75266479


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.0325
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.6165: real time    0.6165
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7061: real time    0.7061

 eigenvalue-minimisations  :  1662
 total energy-change (2. order) : 0.4989886E-03  (-0.1630898E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6855521 magnetization 

 Broyden mixing:
  rms(total) = 0.22356E-02    rms(broyden)= 0.22354E-02
  rms(prec ) = 0.41932E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6078
  0.9813  2.2343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1374.46576779
  -Hartree energ DENC   =      -102.39094154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.15729398
  PAW double counting   =      2754.26245730    -2759.52385143
  entropy T*S    EENTRO =        -0.00694143
  eigenvalues    EBANDS =        17.01988986
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.75565084 eV

  energy without entropy =      -65.74870941  energy(sigma->0) =      -65.75218012


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0298: real time    0.0298
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6247: real time    0.6247
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0536: real time    0.0545
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7119: real time    0.7127

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) :-0.1486004E-04  (-0.2445250E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6855367 magnetization 

 Broyden mixing:
  rms(total) = 0.17685E-02    rms(broyden)= 0.17685E-02
  rms(prec ) = 0.27254E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7872
  2.6292  1.3662  1.3662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1374.46576779
  -Hartree energ DENC   =      -102.38959509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.15721366
  PAW double counting   =      2754.44342911    -2759.70480882
  entropy T*S    EENTRO =        -0.00694295
  eigenvalues    EBANDS =        17.01859598
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.75566570 eV

  energy without entropy =      -65.74872275  energy(sigma->0) =      -65.75219423


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0295: real time    0.0295
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7072: real time    0.7079
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7397: real time    0.7403

 eigenvalue-minimisations  :  1706
 total energy-change (2. order) :-0.8444085E-06  (-0.4937619E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6855367 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1374.46576779
  -Hartree energ DENC   =      -102.38625470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.15695567
  PAW double counting   =      2755.47802882    -2760.73949189
  entropy T*S    EENTRO =        -0.00694353
  eigenvalues    EBANDS =        17.01559667
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.75566655 eV

  energy without entropy =      -65.74872301  energy(sigma->0) =      -65.75219478


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2107       2 -46.2107       3 -46.2107       4 -46.2107       5 -46.2107
       6 -46.2107       7 -46.2107       8 -46.2107
 
 
 
 E-fermi :  10.1608     XC(G=0): -13.1408     alpha+bet :-16.9267

 Fermi energy:        10.1607830566

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3587      2.00000
      2      -6.9148      2.00000
      3      -5.4434      2.00000
      4      -3.3857      2.00000
      5      -2.8708      2.00000
      6      -1.2445      2.00000
      7      -0.4743      2.00000
      8       1.0038      2.00000
      9       2.4394      2.00000
     10       2.8991      2.00000
     11       4.7098      2.00000
     12       4.8314      2.00000
     13       4.9161      2.00000
     14       5.5011      2.00000
     15       7.7509      2.00000
     16       9.5335      2.00000
     17      10.0644      1.82722
     18      12.3389      0.00000
     19      13.4368      0.00000
     20      15.2009      0.00000
     21      16.1229      0.00000
     22      16.8059      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.7943      2.00000
      2      -7.0782      2.00000
      3      -5.9465      2.00000
      4      -4.4445      2.00000
      5      -2.0722      2.00000
      6      -1.4954      2.00000
      7      -0.0175      2.00000
      8       1.3418      2.00000
      9       1.3819      2.00000
     10       2.1273      2.00000
     11       3.6276      2.00000
     12       3.8496      2.00000
     13       4.4612      2.00000
     14       5.0036      2.00000
     15       5.3346      2.00000
     16       6.8474      2.00000
     17      12.0315      0.00000
     18      12.1334      0.00000
     19      15.6872      0.00000
     20      17.3649      0.00000
     21      17.9163      0.00000
     22      19.5816      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9339      2.00000
      2      -6.8763      2.00000
      3      -5.2373      2.00000
      4      -5.0348      2.00000
      5      -2.7044      2.00000
      6      -0.6566      2.00000
      7       0.0527      2.00000
      8       0.3857      2.00000
      9       1.6620      2.00000
     10       2.7464      2.00000
     11       3.0215      2.00000
     12       3.7328      2.00000
     13       4.2202      2.00000
     14       4.3652      2.00000
     15       5.8780      2.00000
     16       7.6030      2.00000
     17      11.1441      0.00000
     18      13.5256      0.00000
     19      17.0214      0.00000
     20      17.1928      0.00000
     21      17.3703      0.00000
     22      17.5781      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4070      2.00000
      2      -6.7017      2.00000
      3      -5.4892      2.00000
      4      -3.2824      2.00000
      5      -3.2152      2.00000
      6      -1.0495      2.00000
      7      -0.0565      2.00000
      8       1.2108      2.00000
      9       2.2611      2.00000
     10       2.6196      2.00000
     11       2.9860      2.00000
     12       4.2530      2.00000
     13       5.5021      2.00000
     14       7.0504      2.00000
     15       7.2513      2.00000
     16       9.3808      2.00000
     17      10.5727      0.00000
     18      13.2752      0.00000
     19      14.8283      0.00000
     20      14.9623      0.00000
     21      15.3901      0.00000
     22      15.8865      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4168      2.00000
      2      -9.1942      2.00000
      3      -5.2195      2.00000
      4      -3.2728      2.00000
      5      -1.6149      2.00000
      6      -0.5174      2.00000
      7       0.7032      2.00000
      8       1.1642      2.00000
      9       1.5422      2.00000
     10       2.7611      2.00000
     11       2.8311      2.00000
     12       4.8571      2.00000
     13       5.0400      2.00000
     14       5.8791      2.00000
     15       6.2953      2.00000
     16       9.4477      2.00000
     17      11.1539      0.00000
     18      12.6278      0.00000
     19      13.5214      0.00000
     20      17.1204      0.00000
     21      17.3032      0.00000
     22      18.0506      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8096      2.00000
      2      -7.9501      2.00000
      3      -6.4379      2.00000
      4      -5.0967      2.00000
      5      -2.6314      2.00000
      6      -0.4857      2.00000
      7       0.7899      2.00000
      8       1.1751      2.00000
      9       1.6215      2.00000
     10       2.0771      2.00000
     11       2.5307      2.00000
     12       4.0154      2.00000
     13       4.7329      2.00000
     14       5.2156      2.00000
     15       6.7326      2.00000
     16       8.1080      2.00000
     17      10.4924      0.00000
     18      13.4376      0.00000
     19      13.4775      0.00000
     20      17.3186      0.00000
     21      18.0390      0.00000
     22      18.8484      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1351      2.00000
      2      -7.4883      2.00000
      3      -5.9936      2.00000
      4      -5.8786      2.00000
      5      -1.0192      2.00000
      6      -0.7927      2.00000
      7      -0.2589      2.00000
      8       1.3389      2.00000
      9       1.4693      2.00000
     10       1.5094      2.00000
     11       1.6245      2.00000
     12       4.5234      2.00000
     13       5.2388      2.00000
     14       6.2111      2.00000
     15       6.3177      2.00000
     16       7.7635      2.00000
     17      10.2450      0.23340
     18      13.9988      0.00000
     19      15.1119      0.00000
     20      16.2282      0.00000
     21      17.2986      0.00000
     22      18.0113      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5244      2.00000
      2      -9.0551      2.00000
      3      -5.4335      2.00000
      4      -2.5049      2.00000
      5      -1.6908      2.00000
      6       0.0430      2.00000
      7       0.2195      2.00000
      8       0.3088      2.00000
      9       1.2247      2.00000
     10       3.0947      2.00000
     11       3.6440      2.00000
     12       3.8194      2.00000
     13       4.1456      2.00000
     14       5.8775      2.00000
     15       8.1517      2.00000
     16       8.8006      2.00000
     17      10.1047      1.57231
     18      14.8939      0.00000
     19      15.6997      0.00000
     20      16.4937      0.00000
     21      16.6487      0.00000
     22      17.0926      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7348      2.00000
      2      -8.6612      2.00000
      3      -4.3896      2.00000
      4      -3.8417      2.00000
      5      -2.5009      2.00000
      6      -1.3587      2.00000
      7      -0.5313      2.00000
      8       2.0509      2.00000
      9       2.2584      2.00000
     10       3.8048      2.00000
     11       4.1016      2.00000
     12       4.1784      2.00000
     13       5.1501      2.00000
     14       6.0996      2.00000
     15       7.0597      2.00000
     16       7.3634      2.00000
     17      11.7499      0.00000
     18      13.7912      0.00000
     19      15.0041      0.00000
     20      15.2743      0.00000
     21      16.3485      0.00000
     22      16.6401      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3357      2.00000
      2      -7.0459      2.00000
      3      -6.2350      2.00000
      4      -5.1914      2.00000
      5      -2.2952      2.00000
      6      -1.9563      2.00000
      7      -0.8811      2.00000
      8       1.8650      2.00000
      9       2.2035      2.00000
     10       2.8550      2.00000
     11       3.0397      2.00000
     12       4.2904      2.00000
     13       4.3665      2.00000
     14       5.1950      2.00000
     15       7.1387      2.00000
     16       7.9467      2.00000
     17      11.5891      0.00000
     18      13.3845      0.00000
     19      14.6609      0.00000
     20      15.3260      0.00000
     21      16.7825      0.00000
     22      17.0674      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0918      2.00000
      2      -7.5622      2.00000
      3      -6.8067      2.00000
      4      -4.3006      2.00000
      5      -2.1644      2.00000
      6      -0.5865      2.00000
      7      -0.4606      2.00000
      8       0.6487      2.00000
      9       0.7924      2.00000
     10       2.7401      2.00000
     11       2.9481      2.00000
     12       3.8421      2.00000
     13       5.0935      2.00000
     14       5.3600      2.00000
     15       5.8456      2.00000
     16      10.2698      0.12324
     17      11.6141      0.00000
     18      12.4683      0.00000
     19      14.1668      0.00000
     20      16.2264      0.00000
     21      17.0180      0.00000
     22      17.2182      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6619      2.00000
      2      -8.8301      2.00000
      3      -4.8765      2.00000
      4      -3.6242      2.00000
      5      -1.9938      2.00000
      6      -0.1872      2.00000
      7       0.1188      2.00000
      8       1.0249      2.00000
      9       1.7127      2.00000
     10       3.0856      2.00000
     11       3.3967      2.00000
     12       4.1990      2.00000
     13       4.7883      2.00000
     14       5.1544      2.00000
     15       7.5704      2.00000
     16       9.6395      2.00000
     17      11.8201      0.00000
     18      12.8679      0.00000
     19      14.9048      0.00000
     20      15.1281      0.00000
     21      16.2250      0.00000
     22      17.0145      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4644      2.00000
      2      -6.1859      2.00000
      3      -4.9541      2.00000
      4      -3.8400      2.00000
      5      -3.5308      2.00000
      6      -2.0757      2.00000
      7      -1.5993      2.00000
      8       2.4041      2.00000
      9       3.4454      2.00000
     10       3.4733      2.00000
     11       3.9102      2.00000
     12       4.6613      2.00000
     13       5.4995      2.00000
     14       6.1109      2.00000
     15       7.7628      2.00000
     16       8.5986      2.00000
     17       9.7601      2.00000
     18      13.6812      0.00000
     19      14.2991      0.00000
     20      14.3561      0.00000
     21      15.6633      0.00000
     22      16.2452      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9671      2.00000
      2      -7.0017      2.00000
      3      -4.7139      2.00000
      4      -4.0777      2.00000
      5      -3.2608      2.00000
      6      -2.9695      2.00000
      7      -0.3234      2.00000
      8       1.6316      2.00000
      9       2.4142      2.00000
     10       3.0300      2.00000
     11       3.1265      2.00000
     12       3.3618      2.00000
     13       3.4565      2.00000
     14       5.6161      2.00000
     15       6.6988      2.00000
     16       7.2322      2.00000
     17      10.9354      0.00000
     18      13.3948      0.00000
     19      16.5293      0.00000
     20      16.7359      0.00000
     21      16.9065      0.00000
     22      17.2445      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9198      2.00000
      2      -7.1692      2.00000
      3      -5.3258      2.00000
      4      -3.9838      2.00000
      5      -2.6678      2.00000
      6      -2.0401      2.00000
      7       0.6556      2.00000
      8       0.8381      2.00000
      9       1.0344      2.00000
     10       2.4924      2.00000
     11       2.6303      2.00000
     12       3.7949      2.00000
     13       4.6337      2.00000
     14       4.9484      2.00000
     15       4.9691      2.00000
     16       9.6447      2.00000
     17      11.8092      0.00000
     18      12.3807      0.00000
     19      14.9243      0.00000
     20      16.7002      0.00000
     21      16.9655      0.00000
     22      17.9645      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4531      2.00000
      2      -6.4034      2.00000
      3      -4.8881      2.00000
      4      -4.1080      2.00000
      5      -3.5811      2.00000
      6      -1.7510      2.00000
      7       0.4220      2.00000
      8       1.5106      2.00000
      9       2.5728      2.00000
     10       2.7473      2.00000
     11       3.1796      2.00000
     12       4.3281      2.00000
     13       5.5931      2.00000
     14       6.6563      2.00000
     15       7.0472      2.00000
     16      10.3582      0.00525
     17      11.3341      0.00000
     18      12.9037      0.00000
     19      12.9988      0.00000
     20      13.5338      0.00000
     21      16.0015      0.00000
     22      17.2770      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.1825      2.00000
      2      -8.4213      2.00000
      3      -6.4824      2.00000
      4      -3.0328      2.00000
      5      -2.7303      2.00000
      6      -1.3264      2.00000
      7      -0.1466      2.00000
      8       1.9663      2.00000
      9       2.2993      2.00000
     10       3.1891      2.00000
     11       4.1127      2.00000
     12       4.6630      2.00000
     13       5.1372      2.00000
     14       6.5683      2.00000
     15       6.6132      2.00000
     16       7.3338      2.00000
     17      11.5049      0.00000
     18      12.3909      0.00000
     19      14.1596      0.00000
     20      16.7649      0.00000
     21      17.2545      0.00000
     22      17.4285      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6332      2.00000
      2      -7.0756      2.00000
      3      -6.1039      2.00000
      4      -6.0866      2.00000
      5      -1.3873      2.00000
      6      -1.2093      2.00000
      7      -1.1957      2.00000
      8       0.4290      2.00000
      9       0.4387      2.00000
     10       1.3880      2.00000
     11       1.9820      2.00000
     12       3.7136      2.00000
     13       6.3386      2.00000
     14       6.9948      2.00000
     15       8.1411      2.00000
     16       8.1811      2.00000
     17      12.5652      0.00000
     18      12.9218      0.00000
     19      15.3259      0.00000
     20      17.4771      0.00000
     21      17.4798      0.00000
     22      18.5178      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8488      2.00000
      2      -7.1415      2.00000
      3      -5.9324      2.00000
      4      -5.3690      2.00000
      5      -3.1140      2.00000
      6      -0.4093      2.00000
      7      -0.3607      2.00000
      8      -0.1570      2.00000
      9       0.9446      2.00000
     10       1.2627      2.00000
     11       2.4231      2.00000
     12       2.7729      2.00000
     13       5.5652      2.00000
     14       5.8353      2.00000
     15       8.9649      2.00000
     16      10.2005      0.57389
     17      12.8146      0.00000
     18      12.9190      0.00000
     19      15.6627      0.00000
     20      16.4229      0.00000
     21      16.8302      0.00000
     22      18.6980      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2640      2.00000
      2      -8.3945      2.00000
      3      -6.2457      2.00000
      4      -3.5908      2.00000
      5      -1.9088      2.00000
      6      -1.9026      2.00000
      7       0.9526      2.00000
      8       1.5635      2.00000
      9       2.8569      2.00000
     10       2.9412      2.00000
     11       3.1607      2.00000
     12       3.5559      2.00000
     13       5.2251      2.00000
     14       5.4398      2.00000
     15       6.7188      2.00000
     16      10.0025      1.97481
     17      11.6611      0.00000
     18      12.8166      0.00000
     19      15.0288      0.00000
     20      15.2634      0.00000
     21      16.3522      0.00000
     22      16.8754      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1006      2.00000
      2      -8.5297      2.00000
      3      -7.9710      2.00000
      4      -5.0753      2.00000
      5      -1.6152      2.00000
      6       0.7055      2.00000
      7       1.5332      2.00000
      8       1.6695      2.00000
      9       1.8134      2.00000
     10       2.9113      2.00000
     11       3.7080      2.00000
     12       5.3451      2.00000
     13       5.4958      2.00000
     14       5.5461      2.00000
     15       6.0477      2.00000
     16       7.5046      2.00000
     17      11.1300      0.00000
     18      11.4727      0.00000
     19      14.8217      0.00000
     20      16.9689      0.00000
     21      16.9719      0.00000
     22      17.8048      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.5106      2.00000
      2      -7.5039      2.00000
      3      -6.7106      2.00000
      4      -5.4017      2.00000
      5      -3.4616      2.00000
      6      -3.1011      2.00000
      7      -1.5839      2.00000
      8      -0.4944      2.00000
      9       2.7259      2.00000
     10       3.2923      2.00000
     11       3.6090      2.00000
     12       5.4123      2.00000
     13       6.6597      2.00000
     14       7.3097      2.00000
     15       7.4827      2.00000
     16       9.3870      2.00000
     17       9.5616      2.00000
     18      12.8504      0.00000
     19      14.7238      0.00000
     20      16.5289      0.00000
     21      16.5347      0.00000
     22      16.6856      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9094      2.00000
      2      -7.1525      2.00000
      3      -6.9926      2.00000
      4      -4.8303      2.00000
      5      -2.9418      2.00000
      6      -2.8870      2.00000
      7      -2.0258      2.00000
      8      -1.2088      2.00000
      9       2.6157      2.00000
     10       3.8156      2.00000
     11       3.9087      2.00000
     12       4.3839      2.00000
     13       5.2771      2.00000
     14       7.1652      2.00000
     15       9.0534      2.00000
     16      10.0651      1.82404
     17      10.2865      0.07537
     18      12.6487      0.00000
     19      15.0517      0.00000
     20      15.3363      0.00000
     21      15.8947      0.00000
     22      17.3356      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2416      2.00000
      2      -8.4010      2.00000
      3      -8.0329      2.00000
      4      -4.8599      2.00000
      5      -1.3215      2.00000
      6       0.4934      2.00000
      7       1.4588      2.00000
      8       1.5903      2.00000
      9       2.5265      2.00000
     10       2.5758      2.00000
     11       3.9154      2.00000
     12       3.9880      2.00000
     13       4.2842      2.00000
     14       4.9603      2.00000
     15       7.1217      2.00000
     16       9.0604      2.00000
     17      10.6834      0.00000
     18      12.7610      0.00000
     19      15.6644      0.00000
     20      16.2157      0.00000
     21      16.3621      0.00000
     22      17.7041      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8797      2.00000
      2      -7.2281      2.00000
      3      -6.9350      2.00000
      4      -6.7644      2.00000
      5      -0.9116      2.00000
      6      -0.7027      2.00000
      7      -0.3954      2.00000
      8       3.1126      2.00000
      9       3.2636      2.00000
     10       3.5920      2.00000
     11       4.5571      2.00000
     12       5.1037      2.00000
     13       5.3068      2.00000
     14       5.4119      2.00000
     15       5.7073      2.00000
     16       6.5704      2.00000
     17      12.7584      0.00000
     18      13.0521      0.00000
     19      13.7761      0.00000
     20      15.4472      0.00000
     21      16.0133      0.00000
     22      16.3507      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5676      2.00000
      2      -6.1861      2.00000
      3      -5.7785      2.00000
      4      -5.6601      2.00000
      5      -3.8091      2.00000
      6      -3.3579      2.00000
      7      -2.5754      2.00000
      8      -0.7496      2.00000
      9       3.4831      2.00000
     10       3.6549      2.00000
     11       3.6890      2.00000
     12       5.5174      2.00000
     13       5.6715      2.00000
     14       6.9259      2.00000
     15       8.4555      2.00000
     16       9.7475      2.00000
     17      11.5366      0.00000
     18      13.2518      0.00000
     19      13.6008      0.00000
     20      14.9030      0.00000
     21      15.7993      0.00000
     22      16.3636      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3437      2.00000
      2      -6.8971      2.00000
      3      -6.2413      2.00000
      4      -5.3287      2.00000
      5      -2.9144      2.00000
      6      -2.5069      2.00000
      7      -2.3614      2.00000
      8      -1.6923      2.00000
      9       2.2337      2.00000
     10       3.9499      2.00000
     11       4.2877      2.00000
     12       4.6889      2.00000
     13       5.5346      2.00000
     14       7.2601      2.00000
     15       8.4115      2.00000
     16      10.0721      1.79046
     17      11.2121      0.00000
     18      13.7121      0.00000
     19      14.2053      0.00000
     20      14.5472      0.00000
     21      16.0920      0.00000
     22      16.1772      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8316      2.00000
      2      -7.4273      2.00000
      3      -6.9531      2.00000
      4      -6.7743      2.00000
      5      -0.6917      2.00000
      6       0.4255      2.00000
      7       0.4826      2.00000
      8       2.1692      2.00000
      9       2.1729      2.00000
     10       3.0451      2.00000
     11       3.3990      2.00000
     12       4.0688      2.00000
     13       4.8259      2.00000
     14       5.7213      2.00000
     15       7.7809      2.00000
     16       8.0766      2.00000
     17      10.7767      0.00000
     18      13.6697      0.00000
     19      14.4036      0.00000
     20      15.2106      0.00000
     21      16.1279      0.00000
     22      17.5118      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4416      2.00000
      2      -8.0737      2.00000
      3      -4.9383      2.00000
      4      -4.8143      2.00000
      5      -3.5623      2.00000
      6      -1.5726      2.00000
      7       0.9621      2.00000
      8       1.0872      2.00000
      9       3.0547      2.00000
     10       4.1184      2.00000
     11       4.4054      2.00000
     12       4.6560      2.00000
     13       5.1060      2.00000
     14       6.0436      2.00000
     15       6.2956      2.00000
     16       7.2825      2.00000
     17      12.7813      0.00000
     18      13.8478      0.00000
     19      14.8672      0.00000
     20      15.1548      0.00000
     21      15.4951      0.00000
     22      16.5097      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9795      2.00000
      2      -6.7658      2.00000
      3      -6.2713      2.00000
      4      -4.7122      2.00000
      5      -2.6311      2.00000
      6      -2.4670      2.00000
      7      -1.4240      2.00000
      8       0.7535      2.00000
      9       1.0306      2.00000
     10       1.7232      2.00000
     11       1.7628      2.00000
     12       4.6471      2.00000
     13       5.6573      2.00000
     14       7.1707      2.00000
     15       8.0650      2.00000
     16       9.1744      2.00000
     17      13.0617      0.00000
     18      14.5718      0.00000
     19      15.0282      0.00000
     20      15.1026      0.00000
     21      17.0048      0.00000
     22      17.8790      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9920      2.00000
      2      -6.5765      2.00000
      3      -6.5577      2.00000
      4      -4.5889      2.00000
      5      -3.4925      2.00000
      6      -1.1526      2.00000
      7      -0.4427      2.00000
      8      -0.1478      2.00000
      9       0.2633      2.00000
     10       2.1514      2.00000
     11       2.5409      2.00000
     12       3.4176      2.00000
     13       4.8575      2.00000
     14       6.5040      2.00000
     15       8.3793      2.00000
     16      11.3440      0.00000
     17      13.1695      0.00000
     18      13.7149      0.00000
     19      14.2462      0.00000
     20      14.9504      0.00000
     21      17.2598      0.00000
     22      18.3640      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4613      2.00000
      2      -7.9761      2.00000
      3      -5.3219      2.00000
      4      -4.9436      2.00000
      5      -3.4528      2.00000
      6       0.2689      2.00000
      7       0.9594      2.00000
      8       1.0822      2.00000
      9       1.8507      2.00000
     10       3.3325      2.00000
     11       3.9769      2.00000
     12       4.0862      2.00000
     13       5.0560      2.00000
     14       5.2898      2.00000
     15       6.9470      2.00000
     16       9.3182      2.00000
     17      12.6473      0.00000
     18      13.5190      0.00000
     19      14.3151      0.00000
     20      14.9819      0.00000
     21      15.9076      0.00000
     22      16.2926      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
  9.481  12.591   0.000  -0.001   0.001  -0.001   0.004  -0.002
 12.591  16.721   0.000  -0.001   0.001  -0.001   0.005  -0.003
  0.000   0.000  -3.708   0.000   0.001   7.263   0.000  -0.001
 -0.001  -0.001   0.000  -3.708  -0.001   0.000   7.266   0.003
  0.001   0.001   0.001  -0.001  -3.708  -0.001   0.003   7.264
 -0.001  -0.001   7.263   0.000  -0.001 -16.327  -0.001   0.002
  0.004   0.005   0.000   7.266   0.003  -0.001 -16.337  -0.005
 -0.002  -0.003  -0.001   0.003   7.264   0.002  -0.005 -16.329
 total augmentation occupancy for first ion, spin component:           1
  6.792  -2.917   0.046  -0.333   0.110   0.007  -0.048   0.017
 -2.917   1.370  -0.025   0.215  -0.073  -0.003   0.024  -0.009
  0.046  -0.025   1.604  -0.077  -0.037   0.132  -0.010  -0.007
 -0.333   0.215  -0.077   1.279   0.037  -0.010   0.091   0.016
  0.110  -0.073  -0.037   0.037   1.569  -0.007   0.016   0.130
  0.007  -0.003   0.132  -0.010  -0.007   0.013  -0.001  -0.001
 -0.048   0.024  -0.010   0.091   0.016  -0.001   0.008   0.002
  0.017  -0.009  -0.007   0.016   0.130  -0.001   0.002   0.013


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


    CHARGE:  cpu time    0.0698: real time    0.0698
    FORLOC:  cpu time    0.0032: real time    0.0032
    FORNL :  cpu time    0.1616: real time    0.1616
    STRESS:  cpu time    0.3812: real time    0.3812
    FORCOR:  cpu time    0.0451: real time    0.0451
    FORHAR:  cpu time    0.0097: real time    0.0097
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -397.13962  -390.47137  -586.85653   -41.27198   -30.46467    88.67493
  Hartree    46.75139    47.43844     8.19534    -9.15914    -3.67914    18.87515
  E(xc)    -119.81026  -119.82743  -120.20609    -0.15914     0.05315     0.52134
  Local    -112.62843  -118.69883   101.12582    46.37809    30.30518  -100.74158
  n-local   -23.26861   -24.36535   -22.27406    -0.51736     0.22060     2.61987
  augment    -2.57369    -2.57029    -2.57746     0.02430     0.00721    -0.04040
  Kinetic   494.34091   502.73468   510.27500     5.92564     3.01045   -37.98257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.33840     5.22976    -1.32807     1.22040    -0.54723   -28.07326
  in kB    -112.91767   176.89089   -44.92051    41.27882   -18.50936  -949.54765
  external pressure =        6.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.894E+01 0.334E+01 -.203E+02   -.960E+01 -.366E+01 0.214E+02   0.596E+00 -.149E+00 -.135E+01   -.990E-03 0.345E-03 -.927E-03
   -.894E+01 -.334E+01 0.203E+02   0.960E+01 0.366E+01 -.214E+02   -.596E+00 0.149E+00 0.135E+01   0.990E-03 -.345E-03 0.927E-03
   0.894E+01 0.334E+01 -.203E+02   -.960E+01 -.366E+01 0.214E+02   0.596E+00 -.149E+00 -.135E+01   -.990E-03 0.345E-03 -.927E-03
   -.894E+01 -.334E+01 0.203E+02   0.960E+01 0.366E+01 -.214E+02   -.596E+00 0.149E+00 0.135E+01   0.990E-03 -.345E-03 0.927E-03
   0.894E+01 0.334E+01 -.203E+02   -.960E+01 -.366E+01 0.214E+02   0.596E+00 -.149E+00 -.135E+01   -.990E-03 0.345E-03 -.927E-03
   -.894E+01 -.334E+01 0.203E+02   0.960E+01 0.366E+01 -.214E+02   -.596E+00 0.149E+00 0.135E+01   0.990E-03 -.345E-03 0.927E-03
   0.894E+01 0.334E+01 -.203E+02   -.960E+01 -.366E+01 0.214E+02   0.596E+00 -.149E+00 -.135E+01   -.990E-03 0.345E-03 -.927E-03
   -.894E+01 -.334E+01 0.203E+02   0.960E+01 0.366E+01 -.214E+02   -.596E+00 0.149E+00 0.135E+01   0.990E-03 -.345E-03 0.927E-03
 -----------------------------------------------------------------------------------------------
   -.123E-12 0.266E-11 0.280E-11   0.178E-14 0.888E-15 0.355E-14   0.333E-15 0.000E+00 -.178E-14   0.109E-13 0.108E-13 -.191E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80250     -1.97002     -0.98439        -0.068082     -0.468251     -0.209518
      2.18835     -2.55815     -0.99736         0.068082      0.468251      0.209518
      2.08375     -0.57750      1.35866        -0.068082     -0.468251     -0.209518
      3.46961     -1.16563      1.34568         0.068082      0.468251      0.209518
      1.63620      0.31500     -1.10940        -0.068082     -0.468251     -0.209518
      3.02205     -0.27313     -1.12237         0.068082      0.468251      0.209518
      3.26781     -1.57476     -0.44627        -0.068082     -0.468251     -0.209518
      4.65367     -2.16289     -0.45924         0.068082      0.468251      0.209518
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.75566655 eV

  energy  without entropy=      -65.74872301  energy(sigma->0) =      -65.75219478
 
 d Force = 0.7485743E-02[ 0.889E-02, 0.608E-02]  d Energy = 0.7676955E-02-0.191E-03
 d Force =-0.1115949E+01[-0.116E+01,-0.107E+01]  d Ewald  =-0.1116126E+01 0.177E-03


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


    POTLOK:  cpu time    0.0401: real time    0.0401


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




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


    WAVPRE:  cpu time    0.0084: real time    0.0084
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0351: real time    0.0351
     LOOP+:  cpu time    4.8485: real time    4.8504


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


    POTLOK:  cpu time    0.0388: real time    0.0388
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.8074: real time    0.8074
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0750: real time    0.0758
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.9263: real time    0.9271

 eigenvalue-minimisations  :  1468
 total energy-change (2. order) :-0.2018220E-01  (-0.5419460E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6842596 magnetization 

 Broyden mixing:
  rms(total) = 0.50724E-01    rms(broyden)= 0.50709E-01
  rms(prec ) = 0.97000E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1371.97734780
  -Hartree energ DENC   =      -103.41315453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.22081584
  PAW double counting   =      2755.47544540    -2760.73689020
  entropy T*S    EENTRO =        -0.00553030
  eigenvalues    EBANDS =        15.46860349
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.77584790 eV

  energy without entropy =      -65.77031760  energy(sigma->0) =      -65.77308275


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0360
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.6684: real time    0.6684
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0516: real time    0.0516
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7601: real time    0.7601

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3938688E-02  (-0.8449444E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6860002 magnetization 

 Broyden mixing:
  rms(total) = 0.31834E-01    rms(broyden)= 0.31833E-01
  rms(prec ) = 0.60917E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9789
  1.9789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1371.97734780
  -Hartree energ DENC   =      -103.42910983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.22178388
  PAW double counting   =      2768.17791730    -2773.44083257
  entropy T*S    EENTRO =        -0.00547849
  eigenvalues    EBANDS =        15.48107071
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.77978659 eV

  energy without entropy =      -65.77430810  energy(sigma->0) =      -65.77704734


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0297: real time    0.0298
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5930: real time    0.5930
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0511: real time    0.0511
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6776: real time    0.6776

 eigenvalue-minimisations  :  1636
 total energy-change (2. order) : 0.2147703E-02  (-0.6761107E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6856966 magnetization 

 Broyden mixing:
  rms(total) = 0.44645E-02    rms(broyden)= 0.44640E-02
  rms(prec ) = 0.84435E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6050
  0.9742  2.2358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1371.97734780
  -Hartree energ DENC   =      -103.55180193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.23134180
  PAW double counting   =      2783.72379335    -2788.99512160
  entropy T*S    EENTRO =        -0.00541743
  eigenvalues    EBANDS =        15.60470450
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.77763889 eV

  energy without entropy =      -65.77222146  energy(sigma->0) =      -65.77493017


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.7967: real time    0.7971
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0675: real time    0.0675
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8970: real time    0.8974

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) :-0.5702934E-04  (-0.9925911E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6856737 magnetization 

 Broyden mixing:
  rms(total) = 0.34599E-02    rms(broyden)= 0.34599E-02
  rms(prec ) = 0.53311E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7536
  2.5641  1.3484  1.3484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1371.97734780
  -Hartree energ DENC   =      -103.53764910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.23028100
  PAW double counting   =      2784.05969997    -2789.33050691
  entropy T*S    EENTRO =        -0.00542164
  eigenvalues    EBANDS =        15.59103835
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.77769592 eV

  energy without entropy =      -65.77227428  energy(sigma->0) =      -65.77498510


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0376
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.9147: real time    0.9148
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0738: real time    0.0738
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.0310: real time    1.0311

 eigenvalue-minimisations  :  1822
 total energy-change (2. order) : 0.1644614E-06  (-0.1874564E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6856807 magnetization 

 Broyden mixing:
  rms(total) = 0.39631E-03    rms(broyden)= 0.39629E-03
  rms(prec ) = 0.78503E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6431
  2.5771  1.9255  1.0841  0.9855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1371.97734780
  -Hartree energ DENC   =      -103.52645309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.22946574
  PAW double counting   =      2786.23404172    -2791.50472993
  entropy T*S    EENTRO =        -0.00542330
  eigenvalues    EBANDS =        15.58054071
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.77769575 eV

  energy without entropy =      -65.77227245  energy(sigma->0) =      -65.77498410


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0405
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.7515: real time    0.7519
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.7959: real time    0.7963

 eigenvalue-minimisations  :  1298
 total energy-change (2. order) : 0.5646257E-07  (-0.2917500E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.6856807 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1371.97734780
  -Hartree energ DENC   =      -103.52398884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.22927624
  PAW double counting   =      2786.28537431    -2791.55597834
  entropy T*S    EENTRO =        -0.00542366
  eigenvalues    EBANDS =        15.57818218
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.77769569 eV

  energy without entropy =      -65.77227204  energy(sigma->0) =      -65.77498387


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2351       2 -46.2351       3 -46.2351       4 -46.2351       5 -46.2351
       6 -46.2351       7 -46.2351       8 -46.2351
 
 
 
 E-fermi :  10.1411     XC(G=0): -13.1379     alpha+bet :-16.9267

 Fermi energy:        10.1411434829

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3889      2.00000
      2      -6.9776      2.00000
      3      -5.4892      2.00000
      4      -3.4413      2.00000
      5      -2.8562      2.00000
      6      -1.3925      2.00000
      7      -0.6928      2.00000
      8       0.9955      2.00000
      9       2.4006      2.00000
     10       3.0287      2.00000
     11       4.6827      2.00000
     12       4.8545      2.00000
     13       4.9134      2.00000
     14       5.4946      2.00000
     15       7.4180      2.00000
     16       9.5489      2.00000
     17      10.0755      1.64657
     18      12.3981      0.00000
     19      13.0811      0.00000
     20      15.0683      0.00000
     21      16.2439      0.00000
     22      16.6870      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8288      2.00000
      2      -7.1207      2.00000
      3      -6.0276      2.00000
      4      -4.4595      2.00000
      5      -2.2546      2.00000
      6      -1.4687      2.00000
      7      -0.0682      2.00000
      8       1.0881      2.00000
      9       1.4535      2.00000
     10       2.1494      2.00000
     11       3.4275      2.00000
     12       3.8456      2.00000
     13       4.6085      2.00000
     14       5.0763      2.00000
     15       5.1291      2.00000
     16       6.8636      2.00000
     17      12.0666      0.00000
     18      12.1560      0.00000
     19      15.3835      0.00000
     20      17.5023      0.00000
     21      17.7011      0.00000
     22      19.7142      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9682      2.00000
      2      -6.9260      2.00000
      3      -5.2974      2.00000
      4      -5.1357      2.00000
      5      -2.6993      2.00000
      6      -0.5956      2.00000
      7      -0.1247      2.00000
      8       0.3814      2.00000
      9       1.6407      2.00000
     10       2.6429      2.00000
     11       2.8980      2.00000
     12       3.5010      2.00000
     13       4.2045      2.00000
     14       4.3251      2.00000
     15       5.9921      2.00000
     16       7.6285      2.00000
     17      11.0994      0.00000
     18      13.7776      0.00000
     19      17.0040      0.00000
     20      17.1240      0.00000
     21      17.3247      0.00000
     22      17.3390      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4375      2.00000
      2      -6.7619      2.00000
      3      -5.5559      2.00000
      4      -3.3845      2.00000
      5      -3.2033      2.00000
      6      -1.1288      2.00000
      7      -0.1267      2.00000
      8       1.1729      2.00000
      9       2.3070      2.00000
     10       2.6848      2.00000
     11       2.7920      2.00000
     12       4.1816      2.00000
     13       5.4484      2.00000
     14       6.7621      2.00000
     15       7.3408      2.00000
     16       9.3759      2.00000
     17      10.5003      0.00000
     18      13.5312      0.00000
     19      14.5242      0.00000
     20      14.8415      0.00000
     21      15.6646      0.00000
     22      15.8219      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4489      2.00000
      2      -9.2339      2.00000
      3      -5.2671      2.00000
      4      -3.3149      2.00000
      5      -1.7996      2.00000
      6      -0.7052      2.00000
      7       0.7017      2.00000
      8       1.1795      2.00000
      9       1.5761      2.00000
     10       2.7882      2.00000
     11       2.8114      2.00000
     12       4.9803      2.00000
     13       5.0787      2.00000
     14       5.6524      2.00000
     15       6.0297      2.00000
     16       9.5790      2.00000
     17      11.1656      0.00000
     18      12.5231      0.00000
     19      13.1390      0.00000
     20      16.9767      0.00000
     21      17.2431      0.00000
     22      18.1418      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8456      2.00000
      2      -8.0024      2.00000
      3      -6.4859      2.00000
      4      -5.1187      2.00000
      5      -2.7471      2.00000
      6      -0.6259      2.00000
      7       0.8237      2.00000
      8       1.0644      2.00000
      9       1.5999      2.00000
     10       2.0862      2.00000
     11       2.5503      2.00000
     12       3.8147      2.00000
     13       4.6856      2.00000
     14       5.0104      2.00000
     15       6.9193      2.00000
     16       8.4094      2.00000
     17      10.1658      0.72739
     18      13.1735      0.00000
     19      13.6504      0.00000
     20      17.2250      0.00000
     21      18.2153      0.00000
     22      18.5641      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1733      2.00000
      2      -7.5256      2.00000
      3      -6.0812      2.00000
      4      -5.9307      2.00000
      5      -0.9152      2.00000
      6      -0.8208      2.00000
      7      -0.2678      2.00000
      8       1.2262      2.00000
      9       1.2794      2.00000
     10       1.3459      2.00000
     11       1.5081      2.00000
     12       4.4241      2.00000
     13       5.1344      2.00000
     14       6.3187      2.00000
     15       6.4079      2.00000
     16       7.9074      2.00000
     17       9.9746      1.98152
     18      14.2482      0.00000
     19      14.9520      0.00000
     20      16.3080      0.00000
     21      17.2904      0.00000
     22      17.9108      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5575      2.00000
      2      -9.0919      2.00000
      3      -5.5100      2.00000
      4      -2.6564      2.00000
      5      -1.6584      2.00000
      6       0.0149      2.00000
      7       0.1825      2.00000
      8       0.2236      2.00000
      9       1.2103      2.00000
     10       3.0608      2.00000
     11       3.4192      2.00000
     12       3.9597      2.00000
     13       4.0934      2.00000
     14       5.6287      2.00000
     15       8.2280      2.00000
     16       8.8364      2.00000
     17       9.9786      1.97849
     18      14.9707      0.00000
     19      15.4460      0.00000
     20      16.4739      0.00000
     21      16.8600      0.00000
     22      16.9707      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7678      2.00000
      2      -8.6998      2.00000
      3      -4.4351      2.00000
      4      -3.8528      2.00000
      5      -2.6926      2.00000
      6      -1.5010      2.00000
      7      -0.5501      2.00000
      8       1.9994      2.00000
      9       2.3824      2.00000
     10       3.7231      2.00000
     11       4.0988      2.00000
     12       4.2980      2.00000
     13       4.9219      2.00000
     14       6.1160      2.00000
     15       7.0964      2.00000
     16       7.1624      2.00000
     17      11.5831      0.00000
     18      13.6366      0.00000
     19      14.8700      0.00000
     20      15.2034      0.00000
     21      16.3809      0.00000
     22      16.6878      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3769      2.00000
      2      -7.0909      2.00000
      3      -6.2677      2.00000
      4      -5.2375      2.00000
      5      -2.4253      2.00000
      6      -2.0586      2.00000
      7      -0.9085      2.00000
      8       1.8972      2.00000
      9       2.2638      2.00000
     10       2.7250      2.00000
     11       2.8781      2.00000
     12       4.2202      2.00000
     13       4.3085      2.00000
     14       5.2969      2.00000
     15       6.9369      2.00000
     16       8.1845      2.00000
     17      11.3161      0.00000
     18      13.2230      0.00000
     19      14.8060      0.00000
     20      15.5697      0.00000
     21      16.8673      0.00000
     22      16.9281      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1250      2.00000
      2      -7.6077      2.00000
      3      -6.8753      2.00000
      4      -4.3881      2.00000
      5      -2.1461      2.00000
      6      -0.5289      2.00000
      7      -0.5112      2.00000
      8       0.5775      2.00000
      9       0.6486      2.00000
     10       2.6116      2.00000
     11       2.8014      2.00000
     12       3.6600      2.00000
     13       5.1538      2.00000
     14       5.5111      2.00000
     15       5.7547      2.00000
     16      10.4796      0.00000
     17      11.3454      0.00000
     18      12.3064      0.00000
     19      14.3196      0.00000
     20      16.3403      0.00000
     21      16.8428      0.00000
     22      17.3696      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6935      2.00000
      2      -8.8697      2.00000
      3      -4.9686      2.00000
      4      -3.7041      2.00000
      5      -2.0502      2.00000
      6      -0.2004      2.00000
      7       0.2532      2.00000
      8       0.9292      2.00000
      9       1.4720      2.00000
     10       3.1015      2.00000
     11       3.4307      2.00000
     12       3.9841      2.00000
     13       4.8581      2.00000
     14       4.9538      2.00000
     15       7.6428      2.00000
     16       9.6651      2.00000
     17      11.4801      0.00000
     18      12.8923      0.00000
     19      14.9485      0.00000
     20      15.0264      0.00000
     21      16.1633      0.00000
     22      17.2435      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4949      2.00000
      2      -6.2655      2.00000
      3      -4.9947      2.00000
      4      -3.8144      2.00000
      5      -3.5676      2.00000
      6      -2.2242      2.00000
      7      -1.7578      2.00000
      8       2.2951      2.00000
      9       3.5564      2.00000
     10       3.6452      2.00000
     11       3.8614      2.00000
     12       4.4468      2.00000
     13       5.5829      2.00000
     14       6.1077      2.00000
     15       7.6423      2.00000
     16       8.3756      2.00000
     17       9.7127      2.00000
     18      13.5934      0.00000
     19      13.9868      0.00000
     20      14.4447      0.00000
     21      15.6778      0.00000
     22      16.4181      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0033      2.00000
      2      -7.0394      2.00000
      3      -4.8434      2.00000
      4      -4.0430      2.00000
      5      -3.2008      2.00000
      6      -3.1961      2.00000
      7      -0.4454      2.00000
      8       1.5861      2.00000
      9       2.4612      2.00000
     10       2.9875      2.00000
     11       3.1324      2.00000
     12       3.2306      2.00000
     13       3.4777      2.00000
     14       5.5428      2.00000
     15       6.8336      2.00000
     16       7.0212      2.00000
     17      10.9192      0.00000
     18      13.4795      0.00000
     19      16.4633      0.00000
     20      16.5648      0.00000
     21      16.7028      0.00000
     22      17.3708      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9526      2.00000
      2      -7.2246      2.00000
      3      -5.3936      2.00000
      4      -4.1109      2.00000
      5      -2.6776      2.00000
      6      -1.9941      2.00000
      7       0.5061      2.00000
      8       0.8934      2.00000
      9       0.9361      2.00000
     10       2.3796      2.00000
     11       2.6743      2.00000
     12       3.6568      2.00000
     13       4.5279      2.00000
     14       4.7794      2.00000
     15       5.0571      2.00000
     16       9.6837      2.00000
     17      11.8900      0.00000
     18      12.4770      0.00000
     19      14.6741      0.00000
     20      16.8166      0.00000
     21      16.8892      0.00000
     22      17.8133      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4831      2.00000
      2      -6.4738      2.00000
      3      -4.9528      2.00000
      4      -4.2097      2.00000
      5      -3.5620      2.00000
      6      -1.8292      2.00000
      7       0.5152      2.00000
      8       1.3845      2.00000
      9       2.5155      2.00000
     10       2.6663      2.00000
     11       2.9855      2.00000
     12       4.4504      2.00000
     13       5.6269      2.00000
     14       6.3012      2.00000
     15       7.1341      2.00000
     16      10.4067      0.00017
     17      11.1605      0.00000
     18      12.6475      0.00000
     19      13.2590      0.00000
     20      13.4069      0.00000
     21      16.1592      0.00000
     22      17.2061      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2165      2.00000
      2      -8.4597      2.00000
      3      -6.5510      2.00000
      4      -3.0390      2.00000
      5      -2.8445      2.00000
      6      -1.3056      2.00000
      7      -0.2825      2.00000
      8       1.7037      2.00000
      9       2.3753      2.00000
     10       3.2029      2.00000
     11       4.0583      2.00000
     12       4.4273      2.00000
     13       5.2790      2.00000
     14       6.3654      2.00000
     15       6.7592      2.00000
     16       7.4700      2.00000
     17      11.4684      0.00000
     18      12.2198      0.00000
     19      13.8268      0.00000
     20      17.0603      0.00000
     21      17.2077      0.00000
     22      17.6718      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6750      2.00000
      2      -7.1067      2.00000
      3      -6.1819      2.00000
      4      -6.1306      2.00000
      5      -1.5915      2.00000
      6      -1.3655      2.00000
      7      -1.0896      2.00000
      8       0.4169      2.00000
      9       0.4527      2.00000
     10       1.3140      2.00000
     11       1.9360      2.00000
     12       3.8623      2.00000
     13       6.0725      2.00000
     14       6.6896      2.00000
     15       8.3247      2.00000
     16       8.3425      2.00000
     17      12.4749      0.00000
     18      12.9001      0.00000
     19      15.0251      0.00000
     20      17.4000      0.00000
     21      17.4498      0.00000
     22      18.3682      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8836      2.00000
      2      -7.2082      2.00000
      3      -6.0076      2.00000
      4      -5.3819      2.00000
      5      -3.2303      2.00000
      6      -0.4159      2.00000
      7      -0.2804      2.00000
      8      -0.2584      2.00000
      9       0.7348      2.00000
     10       1.3883      2.00000
     11       2.4247      2.00000
     12       2.7403      2.00000
     13       5.2859      2.00000
     14       5.5994      2.00000
     15       9.1236      2.00000
     16      10.4073      0.00017
     17      12.7822      0.00000
     18      12.8359      0.00000
     19      15.4962      0.00000
     20      16.5921      0.00000
     21      16.6429      0.00000
     22      18.9523      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2975      2.00000
      2      -8.4392      2.00000
      3      -6.3008      2.00000
      4      -3.7612      2.00000
      5      -1.8826      2.00000
      6      -1.8121      2.00000
      7       0.7530      2.00000
      8       1.6667      2.00000
      9       2.6362      2.00000
     10       2.8750      2.00000
     11       3.1680      2.00000
     12       3.3763      2.00000
     13       5.0932      2.00000
     14       5.3537      2.00000
     15       6.8204      2.00000
     16      10.3063      0.01950
     17      11.6768      0.00000
     18      12.5314      0.00000
     19      14.8119      0.00000
     20      15.5416      0.00000
     21      16.2375      0.00000
     22      16.8919      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1374      2.00000
      2      -8.5754      2.00000
      3      -8.0108      2.00000
      4      -5.1165      2.00000
      5      -1.7328      2.00000
      6       0.5772      2.00000
      7       1.4078      2.00000
      8       1.6821      2.00000
      9       1.7709      2.00000
     10       2.9877      2.00000
     11       3.5891      2.00000
     12       5.2334      2.00000
     13       5.2740      2.00000
     14       5.5098      2.00000
     15       6.1943      2.00000
     16       7.8063      2.00000
     17      10.8519      0.00000
     18      11.4323      0.00000
     19      14.5283      0.00000
     20      16.7739      0.00000
     21      17.1063      0.00000
     22      17.9455      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.5800      2.00000
      2      -7.5496      2.00000
      3      -6.7349      2.00000
      4      -5.3965      2.00000
      5      -3.6310      2.00000
      6      -3.2065      2.00000
      7      -1.5134      2.00000
      8      -0.5213      2.00000
      9       2.6190      2.00000
     10       3.1327      2.00000
     11       3.6368      2.00000
     12       5.3979      2.00000
     13       6.7409      2.00000
     14       7.2024      2.00000
     15       7.4413      2.00000
     16       9.2351      2.00000
     17       9.6164      2.00000
     18      12.9192      0.00000
     19      14.4252      0.00000
     20      16.2793      0.00000
     21      16.5307      0.00000
     22      16.9106      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9456      2.00000
      2      -7.2317      2.00000
      3      -7.0215      2.00000
      4      -4.9380      2.00000
      5      -3.0277      2.00000
      6      -2.8484      2.00000
      7      -1.9411      2.00000
      8      -1.3366      2.00000
      9       2.4625      2.00000
     10       3.7752      2.00000
     11       3.8539      2.00000
     12       4.3456      2.00000
     13       5.1879      2.00000
     14       6.9761      2.00000
     15       9.2183      2.00000
     16      10.0960      1.47652
     17      10.2349      0.18504
     18      12.7097      0.00000
     19      15.0732      0.00000
     20      15.2345      0.00000
     21      15.6038      0.00000
     22      17.6223      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2779      2.00000
      2      -8.4398      2.00000
      3      -8.0830      2.00000
      4      -4.9338      2.00000
      5      -1.3317      2.00000
      6       0.4859      2.00000
      7       1.4898      2.00000
      8       1.5289      2.00000
      9       2.3262      2.00000
     10       2.3644      2.00000
     11       3.7848      2.00000
     12       4.0610      2.00000
     13       4.0986      2.00000
     14       4.9543      2.00000
     15       7.2144      2.00000
     16       9.2951      2.00000
     17      10.5963      0.00000
     18      12.5983      0.00000
     19      15.4474      0.00000
     20      16.3022      0.00000
     21      16.4065      0.00000
     22      17.8715      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9173      2.00000
      2      -7.2750      2.00000
      3      -6.9755      2.00000
      4      -6.8078      2.00000
      5      -0.9415      2.00000
      6      -0.7951      2.00000
      7      -0.5473      2.00000
      8       3.1142      2.00000
      9       3.1370      2.00000
     10       3.4709      2.00000
     11       4.3798      2.00000
     12       5.1814      2.00000
     13       5.3855      2.00000
     14       5.5526      2.00000
     15       5.8949      2.00000
     16       6.2689      2.00000
     17      12.6291      0.00000
     18      12.9579      0.00000
     19      13.6344      0.00000
     20      15.3283      0.00000
     21      15.9596      0.00000
     22      16.4568      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6202      2.00000
      2      -6.1975      2.00000
      3      -5.7868      2.00000
      4      -5.7325      2.00000
      5      -3.9230      2.00000
      6      -3.5159      2.00000
      7      -2.5801      2.00000
      8      -0.6973      2.00000
      9       3.3661      2.00000
     10       3.4872      2.00000
     11       3.8546      2.00000
     12       5.4176      2.00000
     13       5.5342      2.00000
     14       7.0652      2.00000
     15       8.1827      2.00000
     16       9.9698      1.98461
     17      11.3819      0.00000
     18      13.3611      0.00000
     19      13.4525      0.00000
     20      14.6521      0.00000
     21      15.7047      0.00000
     22      16.4083      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3757      2.00000
      2      -6.9848      2.00000
      3      -6.2712      2.00000
      4      -5.4121      2.00000
      5      -3.0316      2.00000
      6      -2.4902      2.00000
      7      -2.2704      2.00000
      8      -1.7834      2.00000
      9       2.1251      2.00000
     10       3.8748      2.00000
     11       4.1026      2.00000
     12       4.6855      2.00000
     13       5.6184      2.00000
     14       7.0188      2.00000
     15       8.5641      2.00000
     16       9.8007      2.00000
     17      11.4122      0.00000
     18      13.6682      0.00000
     19      14.1362      0.00000
     20      14.4003      0.00000
     21      16.1945      0.00000
     22      16.2626      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8658      2.00000
      2      -7.4705      2.00000
      3      -7.0156      2.00000
      4      -6.8232      2.00000
      5      -0.7278      2.00000
      6       0.3852      2.00000
      7       0.5547      2.00000
      8       1.9788      2.00000
      9       2.0980      2.00000
     10       2.8343      2.00000
     11       3.4704      2.00000
     12       3.7879      2.00000
     13       4.6290      2.00000
     14       5.9839      2.00000
     15       7.9386      2.00000
     16       8.1755      2.00000
     17      10.4685      0.00000
     18      13.5692      0.00000
     19      14.3022      0.00000
     20      15.2245      0.00000
     21      16.0687      0.00000
     22      17.7919      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4760      2.00000
      2      -8.1126      2.00000
      3      -4.9885      2.00000
      4      -4.9617      2.00000
      5      -3.4791      2.00000
      6      -1.6472      2.00000
      7       0.7659      2.00000
      8       0.9561      2.00000
      9       3.1506      2.00000
     10       4.0455      2.00000
     11       4.1750      2.00000
     12       4.6510      2.00000
     13       5.2374      2.00000
     14       6.0525      2.00000
     15       6.5070      2.00000
     16       7.0500      2.00000
     17      12.7050      0.00000
     18      13.4863      0.00000
     19      14.7466      0.00000
     20      15.1189      0.00000
     21      15.6771      0.00000
     22      16.2780      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0239      2.00000
      2      -6.7963      2.00000
      3      -6.2946      2.00000
      4      -4.8533      2.00000
      5      -2.5952      2.00000
      6      -2.5663      2.00000
      7      -1.6071      2.00000
      8       0.8679      2.00000
      9       1.0732      2.00000
     10       1.6595      2.00000
     11       1.6818      2.00000
     12       4.6794      2.00000
     13       5.3973      2.00000
     14       7.3351      2.00000
     15       7.7454      2.00000
     16       9.3581      2.00000
     17      12.9731      0.00000
     18      14.4895      0.00000
     19      14.9248      0.00000
     20      14.9544      0.00000
     21      17.1047      0.00000
     22      17.6446      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0252      2.00000
      2      -6.6566      2.00000
      3      -6.6212      2.00000
      4      -4.5291      2.00000
      5      -3.7087      2.00000
      6      -1.0684      2.00000
      7      -0.5112      2.00000
      8      -0.1549      2.00000
      9       0.1292      2.00000
     10       2.2813      2.00000
     11       2.5699      2.00000
     12       3.2967      2.00000
     13       4.6083      2.00000
     14       6.2024      2.00000
     15       8.5308      2.00000
     16      11.6580      0.00000
     17      12.9550      0.00000
     18      13.5537      0.00000
     19      14.2555      0.00000
     20      14.8049      0.00000
     21      17.4943      0.00000
     22      18.1934      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4941      2.00000
      2      -8.0202      2.00000
      3      -5.4111      2.00000
      4      -5.0409      2.00000
      5      -3.4132      2.00000
      6       0.3521      2.00000
      7       0.7778      2.00000
      8       1.1462      2.00000
      9       1.7624      2.00000
     10       3.0697      2.00000
     11       3.8110      2.00000
     12       3.9763      2.00000
     13       4.9243      2.00000
     14       5.3988      2.00000
     15       7.0684      2.00000
     16       9.4635      2.00000
     17      12.3566      0.00000
     18      13.5538      0.00000
     19      14.1858      0.00000
     20      14.8852      0.00000
     21      15.7636      0.00000
     22      16.6435      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
  9.483  12.594   0.000  -0.001   0.001  -0.002   0.005  -0.002
 12.594  16.724   0.000  -0.002   0.001  -0.002   0.006  -0.003
  0.000   0.000  -3.709   0.000   0.001   7.266   0.000  -0.001
 -0.001  -0.002   0.000  -3.709  -0.001   0.000   7.267   0.003
  0.001   0.001   0.001  -0.001  -3.709  -0.001   0.003   7.266
 -0.002  -0.002   7.266   0.000  -0.001 -16.331  -0.002   0.002
  0.005   0.006   0.000   7.267   0.003  -0.002 -16.339  -0.005
 -0.002  -0.003  -0.001   0.003   7.266   0.002  -0.005 -16.332
 total augmentation occupancy for first ion, spin component:           1
  6.863  -2.955   0.076  -0.356   0.062   0.011  -0.051   0.010
 -2.955   1.390  -0.040   0.233  -0.046  -0.006   0.025  -0.005
  0.076  -0.040   1.633  -0.092  -0.022   0.137  -0.011  -0.005
 -0.356   0.233  -0.092   1.275   0.050  -0.011   0.089   0.017
  0.062  -0.046  -0.022   0.050   1.560  -0.005   0.017   0.130
  0.011  -0.006   0.137  -0.011  -0.005   0.013  -0.001  -0.001
 -0.051   0.025  -0.011   0.089   0.017  -0.001   0.008   0.002
  0.010  -0.005  -0.005   0.017   0.130  -0.001   0.002   0.013


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


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1347: real time    0.1347
    STRESS:  cpu time    0.2788: real time    0.2789
    FORCOR:  cpu time    0.0344: real time    0.0344
    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   110.98991   110.98991   110.98991
  Ewald    -400.91783  -370.26996  -600.79136   -33.77586   -38.46839    91.93853
  Hartree    46.88948    51.08346     5.55109    -7.71063    -4.99633    19.20871
  E(xc)    -119.89012  -119.85375  -120.34232    -0.14380     0.03525     0.50359
  Local    -110.04147  -139.79865   116.62065    38.00270    38.87151  -103.63334
  n-local   -22.72504   -24.07180   -22.58568    -0.77114     0.40883     2.21212
  augment    -2.57620    -2.59275    -2.58072     0.02493     0.00835    -0.03892
  Kinetic   493.51465   498.55853   516.54634     6.05242     2.97122   -34.94752
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.75661     4.04498     3.40791     1.67861    -1.16956   -24.75682
  in kB    -160.88735   136.81715   115.26878    56.77723   -39.55906  -837.37275
  external pressure =       30.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.592E+01 0.471E+01 -.212E+02   -.656E+01 -.544E+01 0.226E+02   0.674E+00 -.339E+00 -.178E+01   0.406E-03 -.136E-03 0.185E-03
   -.592E+01 -.471E+01 0.212E+02   0.656E+01 0.544E+01 -.226E+02   -.674E+00 0.339E+00 0.178E+01   -.406E-03 0.136E-03 -.185E-03
   0.592E+01 0.471E+01 -.212E+02   -.656E+01 -.544E+01 0.226E+02   0.674E+00 -.339E+00 -.178E+01   0.406E-03 -.136E-03 0.185E-03
   -.592E+01 -.471E+01 0.212E+02   0.656E+01 0.544E+01 -.226E+02   -.674E+00 0.339E+00 0.178E+01   -.406E-03 0.136E-03 -.185E-03
   0.592E+01 0.471E+01 -.212E+02   -.656E+01 -.544E+01 0.226E+02   0.674E+00 -.339E+00 -.178E+01   0.406E-03 -.136E-03 0.185E-03
   -.592E+01 -.471E+01 0.212E+02   0.656E+01 0.544E+01 -.226E+02   -.674E+00 0.339E+00 0.178E+01   -.406E-03 0.136E-03 -.185E-03
   0.592E+01 0.471E+01 -.212E+02   -.656E+01 -.544E+01 0.226E+02   0.674E+00 -.339E+00 -.178E+01   0.406E-03 -.136E-03 0.185E-03
   -.592E+01 -.471E+01 0.212E+02   0.656E+01 0.544E+01 -.226E+02   -.674E+00 0.339E+00 0.178E+01   -.406E-03 0.136E-03 -.185E-03
 -----------------------------------------------------------------------------------------------
   0.378E-12 0.270E-11 0.382E-11   0.799E-14 -.160E-13 0.711E-14   -.111E-15 -.111E-15 -.222E-15   0.206E-14 0.626E-14 -.309E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79651     -1.96688     -1.00006         0.030077     -1.062933     -0.393803
      2.19434     -2.56128     -0.98169        -0.030077      1.062933      0.393803
      2.07776     -0.57436      1.34299         0.030077     -1.062933     -0.393803
      3.47560     -1.16876      1.36135        -0.030077      1.062933      0.393803
      1.63021      0.31813     -1.12507         0.030077     -1.062933     -0.393803
      3.02804     -0.27627     -1.10670        -0.030077      1.062933      0.393803
      3.26182     -1.57163     -0.46194         0.030077     -1.062933     -0.393803
      4.65966     -2.16603     -0.44357        -0.030077      1.062933      0.393803
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.77769569 eV

  energy  without entropy=      -65.77227204  energy(sigma->0) =      -65.77498387
 
 d Force = 0.1951210E-01[ 0.212E-01, 0.178E-01]  d Energy = 0.2202915E-01-0.252E-02
 d Force =-0.2486872E+01[-0.265E+01,-0.232E+01]  d Ewald  =-0.2488420E+01 0.155E-02


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


    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    0.0235: real time    0.0235
     LOOP+:  cpu time    5.6681: real time    5.6697


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


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5624: real time    0.5625
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0515: real time    0.0515
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6463: real time    0.6464

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.5072046E-01  (-0.2146367E+01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6918965 magnetization 

 Broyden mixing:
  rms(total) = 0.91245E-01    rms(broyden)= 0.91214E-01
  rms(prec ) = 0.16976E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1366.04445688
  -Hartree energ DENC   =      -105.84347109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.37422120
  PAW double counting   =      2786.19416447    -2791.46477409
  entropy T*S    EENTRO =        -0.00157129
  eigenvalues    EBANDS =        11.86670219
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.72697529 eV

  energy without entropy =      -65.72540400  energy(sigma->0) =      -65.72618965


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0290: real time    0.0290
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6568: real time    0.6579
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7514: real time    0.7525

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1943155E-01  (-0.3404546E-01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6965638 magnetization 

 Broyden mixing:
  rms(total) = 0.57311E-01    rms(broyden)= 0.57308E-01
  rms(prec ) = 0.11117E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6988
  1.6988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1366.04445688
  -Hartree energ DENC   =      -106.09924256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.39349970
  PAW double counting   =      2826.07990274    -2831.35861634
  entropy T*S    EENTRO =        -0.00166462
  eigenvalues    EBANDS =        12.09196092
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.74640684 eV

  energy without entropy =      -65.74474221  energy(sigma->0) =      -65.74557452


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0362
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.8309: real time    0.8310
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.1008: real time    0.1009
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.9729: real time    0.9730

 eigenvalue-minimisations  :  1668
 total energy-change (2. order) : 0.8071657E-02  (-0.2246795E-02)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6952542 magnetization 

 Broyden mixing:
  rms(total) = 0.74655E-02    rms(broyden)= 0.74645E-02
  rms(prec ) = 0.11906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5853
  0.9580  2.2126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1366.04445688
  -Hartree energ DENC   =      -106.73818015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.44370333
  PAW double counting   =      2861.93055398    -2867.23923329
  entropy T*S    EENTRO =        -0.00185061
  eigenvalues    EBANDS =        12.71891822
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.73833518 eV

  energy without entropy =      -65.73648457  energy(sigma->0) =      -65.73740988


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0553: real time    0.0554
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.8822: real time    0.8824
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0606: real time    0.0606
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.0029: real time    1.0033

 eigenvalue-minimisations  :  1698
 total energy-change (2. order) :-0.2884928E-03  (-0.3107327E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6951522 magnetization 

 Broyden mixing:
  rms(total) = 0.57155E-02    rms(broyden)= 0.57154E-02
  rms(prec ) = 0.84613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5909
  2.3011  1.2358  1.2358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1366.04445688
  -Hartree energ DENC   =      -106.70976709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.44161884
  PAW double counting   =      2864.76574082    -2870.07330261
  entropy T*S    EENTRO =        -0.00183995
  eigenvalues    EBANDS =        12.69117298
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.73862367 eV

  energy without entropy =      -65.73678372  energy(sigma->0) =      -65.73770370


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0333
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.6468: real time    0.6468
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0490: real time    0.0490
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7330: real time    0.7330

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) : 0.4790138E-06  (-0.3966583E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6951839 magnetization 

 Broyden mixing:
  rms(total) = 0.12578E-02    rms(broyden)= 0.12578E-02
  rms(prec ) = 0.20532E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6460
  2.5411  1.9794  1.0317  1.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1366.04445688
  -Hartree energ DENC   =      -106.68516445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.43985586
  PAW double counting   =      2868.97618063    -2874.28284183
  entropy T*S    EENTRO =        -0.00182981
  eigenvalues    EBANDS =        12.66742307
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.73862319 eV

  energy without entropy =      -65.73679338  energy(sigma->0) =      -65.73770829


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0286: real time    0.0286
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5901: real time    0.5901
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6214: real time    0.6214

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) :-0.7766707E-06  (-0.8505371E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.6951839 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1366.04445688
  -Hartree energ DENC   =      -106.67505464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.43910995
  PAW double counting   =      2869.95123253    -2875.25749908
  entropy T*S    EENTRO =        -0.00182574
  eigenvalues    EBANDS =        12.65765969
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.73862397 eV

  energy without entropy =      -65.73679823  energy(sigma->0) =      -65.73771110


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2668       2 -46.2668       3 -46.2668       4 -46.2668       5 -46.2668
       6 -46.2668       7 -46.2668       8 -46.2668
 
 
 
 E-fermi :   9.9653     XC(G=0): -13.1249     alpha+bet :-16.9267

 Fermi energy:         9.9652897075

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4473      2.00000
      2      -7.1147      2.00000
      3      -5.5945      2.00000
      4      -3.5804      2.00000
      5      -2.7830      2.00000
      6      -1.6927      2.00000
      7      -1.1245      2.00000
      8       1.0502      2.00000
      9       2.3582      2.00000
     10       3.2757      2.00000
     11       4.2200      2.00000
     12       5.0221      2.00000
     13       5.1790      2.00000
     14       5.4971      2.00000
     15       6.7851      2.00000
     16       9.5354      2.00000
     17       9.8373      1.92966
     18      12.3582      0.00000
     19      12.8144      0.00000
     20      14.7695      0.00000
     21      16.3852      0.00000
     22      16.4400      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8965      2.00000
      2      -7.2110      2.00000
      3      -6.1979      2.00000
      4      -4.5222      2.00000
      5      -2.5978      2.00000
      6      -1.3716      2.00000
      7      -0.1206      2.00000
      8       0.5805      2.00000
      9       1.5741      2.00000
     10       2.2409      2.00000
     11       3.0060      2.00000
     12       3.8794      2.00000
     13       4.6091      2.00000
     14       4.8768      2.00000
     15       5.1998      2.00000
     16       6.9079      2.00000
     17      12.0615      0.00000
     18      12.3888      0.00000
     19      14.8534      0.00000
     20      17.1815      0.00000
     21      17.6124      0.00000
     22      18.7507      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0370      2.00000
      2      -7.0276      2.00000
      3      -5.4520      2.00000
      4      -5.3378      2.00000
      5      -2.6208      2.00000
      6      -0.5468      2.00000
      7      -0.4826      2.00000
      8       0.4312      2.00000
      9       1.6125      2.00000
     10       2.3050      2.00000
     11       2.6735      2.00000
     12       2.9566      2.00000
     13       4.2919      2.00000
     14       4.3782      2.00000
     15       6.1812      2.00000
     16       7.6315      2.00000
     17      11.0530      0.00000
     18      14.2939      0.00000
     19      16.7204      0.00000
     20      16.9116      0.00000
     21      17.1132      0.00000
     22      17.3186      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4968      2.00000
      2      -6.8989      2.00000
      3      -5.6964      2.00000
      4      -3.6044      2.00000
      5      -3.1304      2.00000
      6      -1.3160      2.00000
      7      -0.3074      2.00000
      8       1.0771      2.00000
      9       2.3893      2.00000
     10       2.5082      2.00000
     11       2.8360      2.00000
     12       4.0856      2.00000
     13       5.2261      2.00000
     14       6.3737      2.00000
     15       7.4820      2.00000
     16       9.3351      2.00000
     17      10.2095      0.00055
     18      13.9057      0.00000
     19      14.2122      0.00000
     20      14.5693      0.00000
     21      15.6917      0.00000
     22      16.2720      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5119      2.00000
      2      -9.3137      2.00000
      3      -5.3748      2.00000
      4      -3.4457      2.00000
      5      -2.1322      2.00000
      6      -1.0876      2.00000
      7       0.7340      2.00000
      8       1.2387      2.00000
      9       1.6418      2.00000
     10       2.8166      2.00000
     11       2.8914      2.00000
     12       4.9834      2.00000
     13       5.2652      2.00000
     14       5.3181      2.00000
     15       5.4749      2.00000
     16       9.6129      2.00000
     17      11.1176      0.00000
     18      12.4152      0.00000
     19      12.5897      0.00000
     20      16.6590      0.00000
     21      17.1037      0.00000
     22      17.9842      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.9179      2.00000
      2      -8.1078      2.00000
      3      -6.5908      2.00000
      4      -5.1794      2.00000
      5      -2.9843      2.00000
      6      -0.9072      2.00000
      7       0.8835      2.00000
      8       0.9008      2.00000
      9       1.5974      2.00000
     10       2.1104      2.00000
     11       2.5823      2.00000
     12       3.3731      2.00000
     13       4.5983      2.00000
     14       4.6413      2.00000
     15       7.2744      2.00000
     16       8.9442      2.00000
     17       9.6629      1.99998
     18      12.6390      0.00000
     19      14.0054      0.00000
     20      17.0191      0.00000
     21      18.3643      0.00000
     22      18.5389      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2511      2.00000
      2      -7.6052      2.00000
      3      -6.2534      2.00000
      4      -6.0424      2.00000
      5      -0.8907      2.00000
      6      -0.7322      2.00000
      7      -0.2465      2.00000
      8       0.9605      2.00000
      9       0.9774      2.00000
     10       0.9936      2.00000
     11       1.2591      2.00000
     12       4.2514      2.00000
     13       4.9727      2.00000
     14       6.3274      2.00000
     15       6.8121      2.00000
     16       8.1218      2.00000
     17       9.5087      2.00000
     18      14.7117      0.00000
     19      14.7503      0.00000
     20      16.2982      0.00000
     21      17.2990      0.00000
     22      17.7831      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6230      2.00000
      2      -9.1667      2.00000
      3      -5.6665      2.00000
      4      -2.9853      2.00000
      5      -1.5917      2.00000
      6      -0.1696      2.00000
      7      -0.0399      2.00000
      8       0.2687      2.00000
      9       1.2934      2.00000
     10       2.9604      2.00000
     11       3.0176      2.00000
     12       4.0414      2.00000
     13       4.2703      2.00000
     14       5.1346      2.00000
     15       8.3219      2.00000
     16       8.8257      2.00000
     17       9.6905      1.99990
     18      14.8992      0.00000
     19      15.2141      0.00000
     20      16.5083      0.00000
     21      16.5773      0.00000
     22      17.3188      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8323      2.00000
      2      -8.7795      2.00000
      3      -4.5421      2.00000
      4      -3.9140      2.00000
      5      -3.0386      2.00000
      6      -1.7953      2.00000
      7      -0.5466      2.00000
      8       1.9275      2.00000
      9       2.6220      2.00000
     10       3.6087      2.00000
     11       4.1174      2.00000
     12       4.4386      2.00000
     13       4.5751      2.00000
     14       6.0011      2.00000
     15       6.6750      2.00000
     16       7.3056      2.00000
     17      11.2201      0.00000
     18      13.2353      0.00000
     19      14.7053      0.00000
     20      15.0142      0.00000
     21      16.2294      0.00000
     22      16.7147      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4583      2.00000
      2      -7.1873      2.00000
      3      -6.3409      2.00000
      4      -5.3541      2.00000
      5      -2.6581      2.00000
      6      -2.2762      2.00000
      7      -0.9170      2.00000
      8       1.9412      2.00000
      9       2.3605      2.00000
     10       2.5043      2.00000
     11       2.5244      2.00000
     12       4.1265      2.00000
     13       4.1358      2.00000
     14       5.4723      2.00000
     15       6.6300      2.00000
     16       8.6791      2.00000
     17      10.7862      0.00000
     18      13.0151      0.00000
     19      15.0115      0.00000
     20      15.8868      0.00000
     21      16.6231      0.00000
     22      17.0196      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1923      2.00000
      2      -7.7053      2.00000
      3      -7.0112      2.00000
      4      -4.5883      2.00000
      5      -2.0554      2.00000
      6      -0.6513      2.00000
      7      -0.3809      2.00000
      8       0.3253      2.00000
      9       0.3969      2.00000
     10       2.3686      2.00000
     11       2.4643      2.00000
     12       3.3906      2.00000
     13       5.2536      2.00000
     14       5.6734      2.00000
     15       5.8133      2.00000
     16      10.6016      0.00000
     17      10.8959      0.00000
     18      12.3108      0.00000
     19      14.4882      0.00000
     20      16.5157      0.00000
     21      16.5506      0.00000
     22      17.4937      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7553      2.00000
      2      -8.9518      2.00000
      3      -5.1534      2.00000
      4      -3.8994      2.00000
      5      -2.1497      2.00000
      6      -0.1848      2.00000
      7       0.4945      2.00000
      8       0.7670      2.00000
      9       0.9908      2.00000
     10       3.1993      2.00000
     11       3.5306      2.00000
     12       3.5438      2.00000
     13       4.2652      2.00000
     14       5.3310      2.00000
     15       7.7400      2.00000
     16       9.6076      2.00000
     17      10.8039      0.00000
     18      12.8690      0.00000
     19      14.5709      0.00000
     20      15.4085      0.00000
     21      16.1066      0.00000
     22      17.5568      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5538      2.00000
      2      -6.4479      2.00000
      3      -5.0972      2.00000
      4      -3.7069      2.00000
      5      -3.6656      2.00000
      6      -2.5072      2.00000
      7      -2.0751      2.00000
      8       2.1573      2.00000
      9       3.6240      2.00000
     10       3.9674      2.00000
     11       3.9752      2.00000
     12       3.9913      2.00000
     13       5.7183      2.00000
     14       6.0812      2.00000
     15       7.1354      2.00000
     16       8.2273      2.00000
     17       9.5823      2.00000
     18      13.2701      0.00000
     19      13.3811      0.00000
     20      14.6670      0.00000
     21      15.6510      0.00000
     22      16.8033      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -7.1201      2.00000
      3      -5.1221      2.00000
      4      -3.9878      2.00000
      5      -3.6274      2.00000
      6      -3.0220      2.00000
      7      -0.7165      2.00000
      8       1.5160      2.00000
      9       2.3021      2.00000
     10       2.9094      2.00000
     11       3.0524      2.00000
     12       3.3236      2.00000
     13       3.4995      2.00000
     14       5.2004      2.00000
     15       6.8486      2.00000
     16       7.0497      2.00000
     17      10.9163      0.00000
     18      13.5699      0.00000
     19      16.2286      0.00000
     20      16.2799      0.00000
     21      16.3086      0.00000
     22      17.6652      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0179      2.00000
      2      -7.3358      2.00000
      3      -5.5636      2.00000
      4      -4.3758      2.00000
      5      -2.6304      2.00000
      6      -1.8736      2.00000
      7       0.1996      2.00000
      8       0.6829      2.00000
      9       0.9828      2.00000
     10       2.0796      2.00000
     11       2.8023      2.00000
     12       3.1858      2.00000
     13       4.5690      2.00000
     14       4.5832      2.00000
     15       5.2054      2.00000
     16       9.6038      2.00000
     17      12.0156      0.00000
     18      12.8033      0.00000
     19      14.2590      0.00000
     20      16.4666      0.00000
     21      17.1514      0.00000
     22      17.5797      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5413      2.00000
      2      -6.6367      2.00000
      3      -5.0965      2.00000
      4      -4.4154      2.00000
      5      -3.4677      2.00000
      6      -1.9941      2.00000
      7       0.5476      2.00000
      8       1.1774      2.00000
      9       2.5276      2.00000
     10       2.5539      2.00000
     11       2.5779      2.00000
     12       4.7365      2.00000
     13       5.4307      2.00000
     14       5.9343      2.00000
     15       7.2731      2.00000
     16      10.4650      0.00000
     17      10.7074      0.00000
     18      11.9654      0.00000
     19      13.1208      0.00000
     20      14.1157      0.00000
     21      16.2732      0.00000
     22      17.0218      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2837      2.00000
      2      -8.5400      2.00000
      3      -6.6948      2.00000
      4      -3.4114      2.00000
      5      -2.7131      2.00000
      6      -1.2265      2.00000
      7      -0.5137      2.00000
      8       1.1814      2.00000
      9       2.5055      2.00000
     10       3.2784      2.00000
     11       3.9450      2.00000
     12       3.9691      2.00000
     13       5.5401      2.00000
     14       5.8207      2.00000
     15       7.1399      2.00000
     16       7.7094      2.00000
     17      11.3629      0.00000
     18      12.0350      0.00000
     19      13.1836      0.00000
     20      17.0715      0.00000
     21      17.6462      0.00000
     22      17.9335      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7578      2.00000
      2      -7.1778      2.00000
      3      -6.3664      2.00000
      4      -6.1996      2.00000
      5      -1.9896      2.00000
      6      -1.7010      2.00000
      7      -0.9109      2.00000
      8       0.4405      2.00000
      9       0.5197      2.00000
     10       1.2493      2.00000
     11       1.8710      2.00000
     12       4.0998      2.00000
     13       5.5197      2.00000
     14       6.0782      2.00000
     15       8.5703      2.00000
     16       8.7142      2.00000
     17      12.4018      0.00000
     18      12.8487      0.00000
     19      14.4889      0.00000
     20      17.1970      0.00000
     21      17.3483      0.00000
     22      18.1305      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9567      2.00000
      2      -7.3385      2.00000
      3      -6.1585      2.00000
      4      -5.4333      2.00000
      5      -3.4610      2.00000
      6      -0.4109      2.00000
      7      -0.3984      2.00000
      8      -0.1608      2.00000
      9       0.2994      2.00000
     10       1.6131      2.00000
     11       2.4604      2.00000
     12       2.7483      2.00000
     13       4.7291      2.00000
     14       5.1311      2.00000
     15       9.3984      2.00000
     16      10.7100      0.00000
     17      12.7334      0.00000
     18      12.7679      0.00000
     19      15.2123      0.00000
     20      16.3607      0.00000
     21      16.9334      0.00000
     22      18.6987      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3647      2.00000
      2      -8.5294      2.00000
      3      -6.4264      2.00000
      4      -4.0976      2.00000
      5      -1.7929      2.00000
      6      -1.5853      2.00000
      7       0.3489      2.00000
      8       1.7416      2.00000
      9       2.3010      2.00000
     10       2.5326      2.00000
     11       2.9620      2.00000
     12       3.3184      2.00000
     13       4.9539      2.00000
     14       5.2777      2.00000
     15       6.9931      2.00000
     16      10.8412      0.00000
     17      11.6935      0.00000
     18      12.0407      0.00000
     19      14.4193      0.00000
     20      16.0297      0.00000
     21      16.0731      0.00000
     22      16.7629      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2116      2.00000
      2      -8.6669      2.00000
      3      -8.0937      2.00000
      4      -5.2297      2.00000
      5      -1.9335      2.00000
      6       0.2782      2.00000
      7       1.2002      2.00000
      8       1.7127      2.00000
      9       1.7338      2.00000
     10       3.1434      2.00000
     11       3.4443      2.00000
     12       4.7074      2.00000
     13       4.7109      2.00000
     14       5.8189      2.00000
     15       6.4807      2.00000
     16       8.3428      2.00000
     17      10.3988      0.00000
     18      11.2940      0.00000
     19      13.9882      0.00000
     20      16.3147      0.00000
     21      17.1431      0.00000
     22      18.1854      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.7140      2.00000
      2      -7.6430      2.00000
      3      -6.7915      2.00000
      4      -5.4172      2.00000
      5      -3.9379      2.00000
      6      -3.4277      2.00000
      7      -1.3952      2.00000
      8      -0.5437      2.00000
      9       2.4546      2.00000
     10       2.8964      2.00000
     11       3.7106      2.00000
     12       5.0362      2.00000
     13       6.6454      2.00000
     14       7.2098      2.00000
     15       7.6736      2.00000
     16       8.6543      2.00000
     17      10.0541      0.20917
     18      12.9821      0.00000
     19      13.8730      0.00000
     20      15.7631      0.00000
     21      16.5571      0.00000
     22      17.1770      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0255      2.00000
      2      -7.3825      2.00000
      3      -7.0864      2.00000
      4      -5.1611      2.00000
      5      -3.2114      2.00000
      6      -2.7411      2.00000
      7      -1.7987      2.00000
      8      -1.5872      2.00000
      9       2.2314      2.00000
     10       3.5694      2.00000
     11       3.6728      2.00000
     12       4.2177      2.00000
     13       5.2031      2.00000
     14       6.6885      2.00000
     15       9.4884      2.00000
     16       9.8273      1.94895
     17      10.5052      0.00000
     18      12.7565      0.00000
     19      15.0426      0.00000
     20      15.0667      0.00000
     21      15.1951      0.00000
     22      18.0633      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3527      2.00000
      2      -8.5199      2.00000
      3      -8.1832      2.00000
      4      -5.1033      2.00000
      5      -1.2911      2.00000
      6       0.4454      2.00000
      7       1.2874      2.00000
      8       1.6347      2.00000
      9       1.8838      2.00000
     10       2.0110      2.00000
     11       3.3110      2.00000
     12       3.7815      2.00000
     13       4.3593      2.00000
     14       5.0773      2.00000
     15       7.3625      2.00000
     16       9.6932      1.99988
     17      10.4264      0.00000
     18      12.2963      0.00000
     19      14.9791      0.00000
     20      16.1641      0.00000
     21      16.8244      0.00000
     22      17.4911      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9911      2.00000
      2      -7.3762      2.00000
      3      -7.0668      2.00000
      4      -6.9008      2.00000
      5      -1.0049      2.00000
      6      -0.9511      2.00000
      7      -0.8370      2.00000
      8       2.9003      2.00000
      9       3.1608      2.00000
     10       3.2776      2.00000
     11       3.9056      2.00000
     12       5.3707      2.00000
     13       5.3846      2.00000
     14       5.8137      2.00000
     15       5.8880      2.00000
     16       6.2588      2.00000
     17      12.2770      0.00000
     18      12.8302      0.00000
     19      13.3294      0.00000
     20      14.9858      0.00000
     21      15.7930      0.00000
     22      16.6923      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7223      2.00000
      2      -6.2275      2.00000
      3      -5.8909      2.00000
      4      -5.8316      2.00000
      5      -4.1594      2.00000
      6      -3.8008      2.00000
      7      -2.5450      2.00000
      8      -0.6153      2.00000
      9       3.1826      2.00000
     10       3.2346      2.00000
     11       4.0800      2.00000
     12       4.9386      2.00000
     13       5.5056      2.00000
     14       7.3182      2.00000
     15       7.7576      2.00000
     16      10.3873      0.00000
     17      11.1845      0.00000
     18      13.1242      0.00000
     19      13.4572      0.00000
     20      14.0860      0.00000
     21      15.6034      0.00000
     22      16.3940      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4426      2.00000
      2      -7.1502      2.00000
      3      -6.3544      2.00000
      4      -5.5885      2.00000
      5      -3.2390      2.00000
      6      -2.4246      2.00000
      7      -2.1163      2.00000
      8      -1.9846      2.00000
      9       1.9453      2.00000
     10       3.5447      2.00000
     11       3.8302      2.00000
     12       4.6077      2.00000
     13       5.9174      2.00000
     14       6.6614      2.00000
     15       8.8308      2.00000
     16       9.3611      2.00000
     17      11.6898      0.00000
     18      13.5444      0.00000
     19      14.0049      0.00000
     20      14.0429      0.00000
     21      16.3122      0.00000
     22      16.4563      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9341      2.00000
      2      -7.5661      2.00000
      3      -7.1409      2.00000
      4      -6.9274      2.00000
      5      -0.7586      2.00000
      6       0.3372      2.00000
      7       0.6745      2.00000
      8       1.5984      2.00000
      9       1.8812      2.00000
     10       2.4010      2.00000
     11       3.1925      2.00000
     12       3.7042      2.00000
     13       4.3681      2.00000
     14       6.5548      2.00000
     15       8.2070      2.00000
     16       8.3170      2.00000
     17       9.8447      1.91196
     18      13.3800      0.00000
     19      14.0228      0.00000
     20      15.2111      0.00000
     21      15.9447      0.00000
     22      17.4211      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5432      2.00000
      2      -8.1955      2.00000
      3      -5.2651      2.00000
      4      -5.1093      2.00000
      5      -3.2684      2.00000
      6      -1.8081      2.00000
      7       0.3774      2.00000
      8       0.7684      2.00000
      9       3.2863      2.00000
     10       3.7255      2.00000
     11       3.9526      2.00000
     12       4.6024      2.00000
     13       5.4777      2.00000
     14       5.8094      2.00000
     15       6.8994      2.00000
     16       6.9290      2.00000
     17      12.5315      0.00000
     18      12.7985      0.00000
     19      14.5515      0.00000
     20      15.0618      0.00000
     21      15.9216      0.00000
     22      16.0646      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1104      2.00000
      2      -6.8703      2.00000
      3      -6.3519      2.00000
      4      -5.1301      2.00000
      5      -2.8645      2.00000
      6      -2.4104      2.00000
      7      -1.9606      2.00000
      8       1.0647      2.00000
      9       1.1261      2.00000
     10       1.5259      2.00000
     11       1.6450      2.00000
     12       4.7429      2.00000
     13       4.8605      2.00000
     14       7.1490      2.00000
     15       7.6353      2.00000
     16       9.6764      1.99996
     17      12.8109      0.00000
     18      14.3218      0.00000
     19      14.5524      0.00000
     20      14.8638      0.00000
     21      17.2840      0.00000
     22      17.4258      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0940      2.00000
      2      -6.8108      2.00000
      3      -6.7493      2.00000
      4      -4.4324      2.00000
      5      -4.1145      2.00000
      6      -0.9321      2.00000
      7      -0.6182      2.00000
      8      -0.1799      2.00000
      9      -0.1541      2.00000
     10       2.5193      2.00000
     11       2.6503      2.00000
     12       3.1616      2.00000
     13       4.1031      2.00000
     14       5.6186      2.00000
     15       8.7997      2.00000
     16      12.2600      0.00000
     17      12.5319      0.00000
     18      13.3223      0.00000
     19      14.2463      0.00000
     20      14.5414      0.00000
     21      17.8233      0.00000
     22      17.8482      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5594      2.00000
      2      -8.1106      2.00000
      3      -5.5917      2.00000
      4      -5.2836      2.00000
      5      -3.2482      2.00000
      6       0.4041      2.00000
      7       0.5042      2.00000
      8       1.3053      2.00000
      9       1.5663      2.00000
     10       2.5509      2.00000
     11       3.3287      2.00000
     12       3.7250      2.00000
     13       4.8858      2.00000
     14       5.6861      2.00000
     15       7.2786      2.00000
     16       9.6447      1.99999
     17      11.8478      0.00000
     18      13.5948      0.00000
     19      14.0631      0.00000
     20      14.6999      0.00000
     21      15.4416      0.00000
     22      17.3367      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
  9.486  12.598   0.001  -0.002   0.000  -0.003   0.006  -0.001
 12.598  16.730   0.001  -0.002   0.001  -0.004   0.008  -0.001
  0.001   0.001  -3.712   0.001   0.001   7.269  -0.001  -0.001
 -0.002  -0.002   0.001  -3.709  -0.002  -0.001   7.267   0.003
  0.000   0.001   0.001  -0.002  -3.709  -0.001   0.003   7.266
 -0.003  -0.004   7.269  -0.001  -0.001 -16.333  -0.001   0.002
  0.006   0.008  -0.001   7.267   0.003  -0.001 -16.336  -0.005
 -0.001  -0.001  -0.001   0.003   7.266   0.002  -0.005 -16.331
 total augmentation occupancy for first ion, spin component:           1
  7.044  -3.050   0.143  -0.387  -0.034   0.021  -0.055  -0.004
 -3.050   1.433  -0.073   0.254   0.007  -0.010   0.027   0.002
  0.143  -0.073   1.697  -0.107   0.003   0.148  -0.014  -0.001
 -0.387   0.254  -0.107   1.276   0.061  -0.014   0.086   0.018
 -0.034   0.007   0.003   0.061   1.546  -0.001   0.018   0.129
  0.021  -0.010   0.148  -0.014  -0.001   0.015  -0.002  -0.000
 -0.055   0.027  -0.014   0.086   0.018  -0.002   0.008   0.002
 -0.004   0.002  -0.001   0.018   0.129  -0.000   0.002   0.012


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


    CHARGE:  cpu time    0.0484: real time    0.0484
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1171: real time    0.1171
    STRESS:  cpu time    0.2869: real time    0.2869
    FORCOR:  cpu time    0.0372: real time    0.0372
    FORHAR:  cpu time    0.0073: real time    0.0073
    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   110.98991   110.98991   110.98991
  Ewald    -410.45387  -327.74631  -627.84606   -17.77567   -52.78569    95.30635
  Hartree    47.04867    58.85832     0.76973    -4.94559    -7.38769    19.33172
  E(xc)    -120.14687  -119.97614  -120.70593    -0.10766    -0.01233     0.47335
  Local    -102.78921  -183.45567   145.78840    21.27829    53.22900  -105.81515
  n-local   -22.69195   -24.07673   -23.76652    -0.93411     0.33593     1.84706
  augment    -2.61990    -2.68812    -2.61998     0.01829     0.02354    -0.04255
  Kinetic   493.82567   491.71990   528.41755     4.82315     5.41671   -31.81491
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.83755     3.62516    11.02709     2.35669    -1.18052   -20.71413
  in kB    -231.27288   122.61706   372.97927    79.71246   -39.92981  -700.63287
  external pressure =       88.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.354E+00 0.806E+01 -.225E+02   -.576E+00 -.947E+01 0.244E+02   0.884E+00 -.849E+00 -.202E+01   0.708E-03 -.515E-03 0.669E-03
   -.354E+00 -.806E+01 0.225E+02   0.576E+00 0.947E+01 -.244E+02   -.884E+00 0.849E+00 0.202E+01   -.708E-03 0.515E-03 -.669E-03
   0.354E+00 0.806E+01 -.225E+02   -.576E+00 -.947E+01 0.244E+02   0.884E+00 -.849E+00 -.202E+01   0.708E-03 -.515E-03 0.669E-03
   -.354E+00 -.806E+01 0.225E+02   0.576E+00 0.947E+01 -.244E+02   -.884E+00 0.849E+00 0.202E+01   -.708E-03 0.515E-03 -.669E-03
   0.354E+00 0.806E+01 -.225E+02   -.576E+00 -.947E+01 0.244E+02   0.884E+00 -.849E+00 -.202E+01   0.708E-03 -.515E-03 0.669E-03
   -.354E+00 -.806E+01 0.225E+02   0.576E+00 0.947E+01 -.244E+02   -.884E+00 0.849E+00 0.202E+01   -.708E-03 0.515E-03 -.669E-03
   0.354E+00 0.806E+01 -.225E+02   -.576E+00 -.947E+01 0.244E+02   0.884E+00 -.849E+00 -.202E+01   0.708E-03 -.515E-03 0.669E-03
   -.354E+00 -.806E+01 0.225E+02   0.576E+00 0.947E+01 -.244E+02   -.884E+00 0.849E+00 0.202E+01   -.708E-03 0.515E-03 -.669E-03
 -----------------------------------------------------------------------------------------------
   0.726E-12 -.137E-12 0.769E-12   0.477E-14 0.124E-13 0.355E-14   0.000E+00 -.888E-15 0.133E-14   0.449E-15 0.191E-14 -.100E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.78452     -1.96061     -1.03140         0.662668     -2.257506     -0.204323
      2.20633     -2.56756     -0.95035        -0.662668      2.257506      0.204323
      2.06578     -0.56809      1.31165         0.662668     -2.257506     -0.204323
      3.48758     -1.17504      1.39269        -0.662668      2.257506      0.204323
      1.61822      0.32441     -1.15641         0.662668     -2.257506     -0.204323
      3.04003     -0.28254     -1.07536        -0.662668      2.257506      0.204323
      3.24984     -1.56535     -0.49328         0.662668     -2.257506     -0.204323
      4.67164     -2.17230     -0.41223        -0.662668      2.257506      0.204323
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.73862397 eV

  energy  without entropy=      -65.73679823  energy(sigma->0) =      -65.73771110
 
 d Force =-0.4155768E-01[-0.126E+00, 0.425E-01]  d Energy =-0.3907172E-01-0.249E-02
 d Force =-0.5917740E+01[-0.653E+01,-0.531E+01]  d Ewald  =-0.5932891E+01 0.152E-01


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


    POTLOK:  cpu time    0.0315: real time    0.0315


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




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


    WAVPRE:  cpu time    0.0068: real time    0.0068
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0259: real time    0.0259
     LOOP+:  cpu time    5.2966: real time    5.2984


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


    POTLOK:  cpu time    0.0315: real time    0.0315
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.7409: real time    0.7409
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0732: real time    0.0732
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8499: real time    0.8500

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.3973879E-01  (-0.1201022E+01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6880746 magnetization 

 Broyden mixing:
  rms(total) = 0.66427E-01    rms(broyden)= 0.66403E-01
  rms(prec ) = 0.12917E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.59397758
  -Hartree energ DENC   =      -104.77816226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.32000765
  PAW double counting   =      2869.68651452    -2874.99285892
  entropy T*S    EENTRO =        -0.00545439
  eigenvalues    EBANDS =        15.39335878
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.77836199 eV

  energy without entropy =      -65.77290760  energy(sigma->0) =      -65.77563479


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0387
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.8807: real time    0.8807
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0752: real time    0.0752
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.9996: real time    0.9996

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9603473E-02  (-0.1861048E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6870802 magnetization 

 Broyden mixing:
  rms(total) = 0.44986E-01    rms(broyden)= 0.44984E-01
  rms(prec ) = 0.82516E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1671
  1.1671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.59397758
  -Hartree energ DENC   =      -104.48062411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.29599022
  PAW double counting   =      2863.68799731    -2868.97895733
  entropy T*S    EENTRO =        -0.00536463
  eigenvalues    EBANDS =        15.09476044
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78796546 eV

  energy without entropy =      -65.78260083  energy(sigma->0) =      -65.78528314


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0510
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.6749: real time    0.6749
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0520: real time    0.0520
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7826: real time    0.7826

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) : 0.4218825E-02  (-0.8777362E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6875587 magnetization 

 Broyden mixing:
  rms(total) = 0.10843E-01    rms(broyden)= 0.10842E-01
  rms(prec ) = 0.15017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5937
  1.0769  2.1104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.59397758
  -Hartree energ DENC   =      -104.24933793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.27756675
  PAW double counting   =      2825.32006291    -2830.59984562
  entropy T*S    EENTRO =        -0.00525602
  eigenvalues    EBANDS =        14.87483064
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78374663 eV

  energy without entropy =      -65.77849062  energy(sigma->0) =      -65.78111863


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0298: real time    0.0298
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6583: real time    0.6585
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0497: real time    0.0497
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7415: real time    0.7418

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.1263811E-03  (-0.1630469E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6876877 magnetization 

 Broyden mixing:
  rms(total) = 0.59276E-02    rms(broyden)= 0.59275E-02
  rms(prec ) = 0.71752E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5413
  0.9344  1.8448  1.8448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.59397758
  -Hartree energ DENC   =      -104.22690398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.27561886
  PAW double counting   =      2814.86393836    -2820.14214539
  entropy T*S    EENTRO =        -0.00524461
  eigenvalues    EBANDS =        14.85263112
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78387301 eV

  energy without entropy =      -65.77862841  energy(sigma->0) =      -65.78125071


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6224: real time    0.6225
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0562: real time    0.0562
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.7110: real time    0.7110

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4157354E-05  (-0.4343855E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6876708 magnetization 

 Broyden mixing:
  rms(total) = 0.16399E-02    rms(broyden)= 0.16399E-02
  rms(prec ) = 0.24098E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6339
  2.6082  1.8486  0.9487  1.1302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.59397758
  -Hartree energ DENC   =      -104.24627577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.27694913
  PAW double counting   =      2807.52461670    -2812.80328258
  entropy T*S    EENTRO =        -0.00525164
  eigenvalues    EBANDS =        14.87113436
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78387717 eV

  energy without entropy =      -65.77862553  energy(sigma->0) =      -65.78125135


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0359
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.7969: real time    0.7970
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.1047: real time    0.1048
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.9424: real time    0.9427

 eigenvalue-minimisations  :  1666
 total energy-change (2. order) : 0.1912542E-05  (-0.6857914E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6876821 magnetization 

 Broyden mixing:
  rms(total) = 0.27622E-03    rms(broyden)= 0.27622E-03
  rms(prec ) = 0.34239E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5435
  2.5583  1.9220  1.1031  1.0670  1.0670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.59397758
  -Hartree energ DENC   =      -104.24161992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.27652642
  PAW double counting   =      2804.64158980    -2809.91991584
  entropy T*S    EENTRO =        -0.00524918
  eigenvalues    EBANDS =        14.86656083
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78387526 eV

  energy without entropy =      -65.77862608  energy(sigma->0) =      -65.78125067


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0437
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.6253: real time    0.6255
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6733: real time    0.6735

 eigenvalue-minimisations  :   902
 total energy-change (2. order) :-0.3425089E-07  (-0.3357029E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6876821 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.59397758
  -Hartree energ DENC   =      -104.24174998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.27653081
  PAW double counting   =      2804.95088929    -2810.22922507
  entropy T*S    EENTRO =        -0.00524961
  eigenvalues    EBANDS =        14.86669663
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78387529 eV

  energy without entropy =      -65.77862568  energy(sigma->0) =      -65.78125049


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2436       2 -46.2436       3 -46.2436       4 -46.2436       5 -46.2436
       6 -46.2436       7 -46.2436       8 -46.2436
 
 
 
 E-fermi :  10.0883     XC(G=0): -13.1351     alpha+bet :-16.9267

 Fermi energy:        10.0883459298

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4032      2.00000
      2      -7.0102      2.00000
      3      -5.5131      2.00000
      4      -3.4717      2.00000
      5      -2.8419      2.00000
      6      -1.4674      2.00000
      7      -0.8032      2.00000
      8       1.0016      2.00000
      9       2.3860      2.00000
     10       3.0944      2.00000
     11       4.5694      2.00000
     12       4.9333      2.00000
     13       4.9447      2.00000
     14       5.4973      2.00000
     15       7.2509      2.00000
     16       9.5503      2.00000
     17      10.0437      1.47238
     18      12.4732      0.00000
     19      12.8998      0.00000
     20      14.9978      0.00000
     21      16.2951      0.00000
     22      16.6256      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8453      2.00000
      2      -7.1420      2.00000
      3      -6.0691      2.00000
      4      -4.4695      2.00000
      5      -2.3446      2.00000
      6      -1.4481      2.00000
      7      -0.0869      2.00000
      8       0.9597      2.00000
      9       1.4879      2.00000
     10       2.1678      2.00000
     11       3.3234      2.00000
     12       3.8503      2.00000
     13       4.6807      2.00000
     14       5.0083      2.00000
     15       5.1115      2.00000
     16       6.8778      2.00000
     17      12.0494      0.00000
     18      12.2169      0.00000
     19      15.2410      0.00000
     20      17.5539      0.00000
     21      17.5802      0.00000
     22      18.9731      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9849      2.00000
      2      -6.9506      2.00000
      3      -5.3314      2.00000
      4      -5.1861      2.00000
      5      -2.6870      2.00000
      6      -0.5726      2.00000
      7      -0.2146      2.00000
      8       0.3883      2.00000
      9       1.6334      2.00000
     10       2.5703      2.00000
     11       2.8377      2.00000
     12       3.3708      2.00000
     13       4.2165      2.00000
     14       4.3257      2.00000
     15       6.0459      2.00000
     16       7.6361      2.00000
     17      11.0816      0.00000
     18      13.9073      0.00000
     19      16.9220      0.00000
     20      17.1821      0.00000
     21      17.2236      0.00000
     22      17.2863      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4520      2.00000
      2      -6.7939      2.00000
      3      -5.5897      2.00000
      4      -3.4372      2.00000
      5      -3.1898      2.00000
      6      -1.1719      2.00000
      7      -0.1658      2.00000
      8       1.1468      2.00000
      9       2.3498      2.00000
     10       2.6921      2.00000
     11       2.7222      2.00000
     12       4.1515      2.00000
     13       5.4144      2.00000
     14       6.6338      2.00000
     15       7.3823      2.00000
     16       9.3685      2.00000
     17      10.4417      0.00000
     18      13.6867      0.00000
     19      14.3677      0.00000
     20      14.7775      0.00000
     21      15.7908      0.00000
     22      15.8134      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4642      2.00000
      2      -9.2533      2.00000
      3      -5.2916      2.00000
      4      -3.3410      2.00000
      5      -1.8876      2.00000
      6      -0.8015      2.00000
      7       0.7068      2.00000
      8       1.1919      2.00000
      9       1.5926      2.00000
     10       2.8087      2.00000
     11       2.8102      2.00000
     12       5.0490      2.00000
     13       5.0875      2.00000
     14       5.5426      2.00000
     15       5.8922      2.00000
     16       9.6183      2.00000
     17      11.1616      0.00000
     18      12.5055      0.00000
     19      12.9515      0.00000
     20      16.8998      0.00000
     21      17.2104      0.00000
     22      18.1368      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8630      2.00000
      2      -8.0283      2.00000
      3      -6.5105      2.00000
      4      -5.1300      2.00000
      5      -2.8072      2.00000
      6      -0.6958      2.00000
      7       0.8405      2.00000
      8       1.0167      2.00000
      9       1.5954      2.00000
     10       2.0940      2.00000
     11       2.5594      2.00000
     12       3.7077      2.00000
     13       4.6694      2.00000
     14       4.9055      2.00000
     15       7.0128      2.00000
     16       8.5642      2.00000
     17      10.0108      1.72719
     18      13.0299      0.00000
     19      13.7492      0.00000
     20      17.1779      0.00000
     21      18.3037      0.00000
     22      18.5231      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1921      2.00000
      2      -7.5441      2.00000
      3      -6.1244      2.00000
      4      -5.9572      2.00000
      5      -0.8649      2.00000
      6      -0.8358      2.00000
      7      -0.2664      2.00000
      8       1.1700      2.00000
      9       1.1913      2.00000
     10       1.2578      2.00000
     11       1.4490      2.00000
     12       4.3760      2.00000
     13       5.0873      2.00000
     14       6.3218      2.00000
     15       6.5124      2.00000
     16       7.9721      2.00000
     17       9.8454      1.99941
     18      14.3705      0.00000
     19      14.8873      0.00000
     20      16.3275      0.00000
     21      17.2922      0.00000
     22      17.8717      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5735      2.00000
      2      -9.1099      2.00000
      3      -5.5483      2.00000
      4      -2.7363      2.00000
      5      -1.6388      2.00000
      6      -0.0170      2.00000
      7       0.1212      2.00000
      8       0.2314      2.00000
      9       1.2207      2.00000
     10       3.0493      2.00000
     11       3.3046      2.00000
     12       4.0367      2.00000
     13       4.0740      2.00000
     14       5.5019      2.00000
     15       8.2600      2.00000
     16       8.8445      2.00000
     17       9.9089      1.98884
     18      15.0222      0.00000
     19      15.3097      0.00000
     20      16.4749      0.00000
     21      16.8832      0.00000
     22      16.9736      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7836      2.00000
      2      -8.7189      2.00000
      3      -4.4586      2.00000
      4      -3.8619      2.00000
      5      -2.7845      2.00000
      6      -1.5748      2.00000
      7      -0.5531      2.00000
      8       1.9776      2.00000
      9       2.4451      2.00000
     10       3.6885      2.00000
     11       4.1024      2.00000
     12       4.3656      2.00000
     13       4.8032      2.00000
     14       6.1113      2.00000
     15       6.9701      2.00000
     16       7.2078      2.00000
     17      11.4941      0.00000
     18      13.5441      0.00000
     19      14.8163      0.00000
     20      15.1625      0.00000
     21      16.3735      0.00000
     22      16.7069      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3969      2.00000
      2      -7.1137      2.00000
      3      -6.2840      2.00000
      4      -5.2632      2.00000
      5      -2.4863      2.00000
      6      -2.1121      2.00000
      7      -0.9152      2.00000
      8       1.9116      2.00000
      9       2.2915      2.00000
     10       2.6676      2.00000
     11       2.7893      2.00000
     12       4.1915      2.00000
     13       4.2753      2.00000
     14       5.3471      2.00000
     15       6.8454      2.00000
     16       8.3090      2.00000
     17      11.1800      0.00000
     18      13.1562      0.00000
     19      14.8689      0.00000
     20      15.6851      0.00000
     21      16.7738      0.00000
     22      16.9782      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1411      2.00000
      2      -7.6309      2.00000
      3      -6.9091      2.00000
      4      -4.4351      2.00000
      5      -2.1284      2.00000
      6      -0.5596      2.00000
      7      -0.4748      2.00000
      8       0.5373      2.00000
      9       0.5710      2.00000
     10       2.5473      2.00000
     11       2.7230      2.00000
     12       3.5806      2.00000
     13       5.1829      2.00000
     14       5.5898      2.00000
     15       5.7217      2.00000
     16      10.5543      0.00000
     17      11.2205      0.00000
     18      12.2620      0.00000
     19      14.3822      0.00000
     20      16.3911      0.00000
     21      16.7609      0.00000
     22      17.4260      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7085      2.00000
      2      -8.8894      2.00000
      3      -5.0144      2.00000
      4      -3.7486      2.00000
      5      -2.0752      2.00000
      6      -0.2002      2.00000
      7       0.3189      2.00000
      8       0.8841      2.00000
      9       1.3505      2.00000
     10       3.1190      2.00000
     11       3.4547      2.00000
     12       3.8721      2.00000
     13       4.7085      2.00000
     14       5.0448      2.00000
     15       7.6743      2.00000
     16       9.6641      2.00000
     17      11.3087      0.00000
     18      12.8952      0.00000
     19      14.8559      0.00000
     20      15.1081      0.00000
     21      16.1422      0.00000
     22      17.3429      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5094      2.00000
      2      -6.3085      2.00000
      3      -5.0171      2.00000
      4      -3.7926      2.00000
      5      -3.5873      2.00000
      6      -2.2968      2.00000
      7      -1.8390      2.00000
      8       2.2511      2.00000
      9       3.5989      2.00000
     10       3.7321      2.00000
     11       3.8582      2.00000
     12       4.3349      2.00000
     13       5.6223      2.00000
     14       6.1088      2.00000
     15       7.5347      2.00000
     16       8.3102      2.00000
     17       9.6834      2.00000
     18      13.5453      0.00000
     19      13.8032      0.00000
     20      14.5137      0.00000
     21      15.6780      0.00000
     22      16.5168      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0206      2.00000
      2      -7.0582      2.00000
      3      -4.9118      2.00000
      4      -4.0261      2.00000
      5      -3.3070      2.00000
      6      -3.1605      2.00000
      7      -0.5105      2.00000
      8       1.5654      2.00000
      9       2.4571      2.00000
     10       2.9393      2.00000
     11       3.1758      2.00000
     12       3.1839      2.00000
     13       3.4864      2.00000
     14       5.4841      2.00000
     15       6.8970      2.00000
     16       6.9448      2.00000
     17      10.9141      0.00000
     18      13.5136      0.00000
     19      16.4174      0.00000
     20      16.4900      0.00000
     21      16.5952      0.00000
     22      17.4453      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9683      2.00000
      2      -7.2520      2.00000
      3      -5.4320      2.00000
      4      -4.1763      2.00000
      5      -2.6717      2.00000
      6      -1.9649      2.00000
      7       0.4288      2.00000
      8       0.8778      2.00000
      9       0.9195      2.00000
     10       2.3138      2.00000
     11       2.7037      2.00000
     12       3.5577      2.00000
     13       4.5127      2.00000
     14       4.7126      2.00000
     15       5.0992      2.00000
     16       9.6828      2.00000
     17      11.9267      0.00000
     18      12.5450      0.00000
     19      14.5592      0.00000
     20      16.7344      0.00000
     21      16.9763      0.00000
     22      17.7468      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4974      2.00000
      2      -6.5119      2.00000
      3      -4.9866      2.00000
      4      -4.2605      2.00000
      5      -3.5436      2.00000
      6      -1.8687      2.00000
      7       0.5494      2.00000
      8       1.3191      2.00000
      9       2.5093      2.00000
     10       2.6283      2.00000
     11       2.8849      2.00000
     12       4.5189      2.00000
     13       5.6400      2.00000
     14       6.1369      2.00000
     15       7.1747      2.00000
     16      10.4258      0.00000
     17      11.0535      0.00000
     18      12.4729      0.00000
     19      13.3396      0.00000
     20      13.4648      0.00000
     21      16.2220      0.00000
     22      17.1640      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2329      2.00000
      2      -8.4788      2.00000
      3      -6.5858      2.00000
      4      -3.1168      2.00000
      5      -2.8249      2.00000
      6      -1.2891      2.00000
      7      -0.3469      2.00000
      8       1.5711      2.00000
      9       2.4121      2.00000
     10       3.2172      2.00000
     11       4.0361      2.00000
     12       4.3068      2.00000
     13       5.3495      2.00000
     14       6.2276      2.00000
     15       6.8569      2.00000
     16       7.5422      2.00000
     17      11.4452      0.00000
     18      12.1525      0.00000
     19      13.6617      0.00000
     20      17.1799      0.00000
     21      17.2105      0.00000
     22      17.7756      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.6954      2.00000
      2      -7.1225      2.00000
      3      -6.2287      2.00000
      4      -6.1450      2.00000
      5      -1.6931      2.00000
      6      -1.4479      2.00000
      7      -1.0393      2.00000
      8       0.4173      2.00000
      9       0.4663      2.00000
     10       1.2886      2.00000
     11       1.9175      2.00000
     12       3.9317      2.00000
     13       5.9352      2.00000
     14       6.5349      2.00000
     15       8.3937      2.00000
     16       8.4416      2.00000
     17      12.4426      0.00000
     18      12.8878      0.00000
     19      14.8827      0.00000
     20      17.3541      0.00000
     21      17.4304      0.00000
     22      18.2992      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9008      2.00000
      2      -7.2409      2.00000
      3      -6.0450      2.00000
      4      -5.3897      2.00000
      5      -3.2897      2.00000
      6      -0.4158      2.00000
      7      -0.3010      2.00000
      8      -0.2443      2.00000
      9       0.6270      2.00000
     10       1.4500      2.00000
     11       2.4322      2.00000
     12       2.7340      2.00000
     13       5.1450      2.00000
     14       5.4796      2.00000
     15       9.1997      2.00000
     16      10.5009      0.00000
     17      12.7716      0.00000
     18      12.7997      0.00000
     19      15.4193      0.00000
     20      16.5606      0.00000
     21      16.6825      0.00000
     22      19.0192      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3137      2.00000
      2      -8.4612      2.00000
      3      -6.3298      2.00000
      4      -3.8466      2.00000
      5      -1.8653      2.00000
      6      -1.7570      2.00000
      7       0.6517      2.00000
      8       1.7089      2.00000
      9       2.5328      2.00000
     10       2.7991      2.00000
     11       3.2074      2.00000
     12       3.2798      2.00000
     13       5.0425      2.00000
     14       5.3223      2.00000
     15       6.8690      2.00000
     16      10.4552      0.00000
     17      11.6821      0.00000
     18      12.3941      0.00000
     19      14.7069      0.00000
     20      15.6825      0.00000
     21      16.1832      0.00000
     22      16.8808      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1553      2.00000
      2      -8.5977      2.00000
      3      -8.0304      2.00000
      4      -5.1406      2.00000
      5      -1.7860      2.00000
      6       0.5068      2.00000
      7       1.3495      2.00000
      8       1.6899      2.00000
      9       1.7573      2.00000
     10       3.0286      2.00000
     11       3.5417      2.00000
     12       5.1003      2.00000
     13       5.1334      2.00000
     14       5.5921      2.00000
     15       6.2691      2.00000
     16       7.9557      2.00000
     17      10.7205      0.00000
     18      11.4035      0.00000
     19      14.3863      0.00000
     20      16.6656      0.00000
     21      17.1493      0.00000
     22      18.0129      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6138      2.00000
      2      -7.5722      2.00000
      3      -6.7468      2.00000
      4      -5.3967      2.00000
      5      -3.7119      2.00000
      6      -3.2616      2.00000
      7      -1.4798      2.00000
      8      -0.5297      2.00000
      9       2.5714      2.00000
     10       3.0636      2.00000
     11       3.6557      2.00000
     12       5.3376      2.00000
     13       6.8364      2.00000
     14       7.0602      2.00000
     15       7.5054      2.00000
     16       9.0759      2.00000
     17       9.7308      2.00000
     18      12.9435      0.00000
     19      14.2810      0.00000
     20      16.1503      0.00000
     21      16.5361      0.00000
     22      17.0048      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9641      2.00000
      2      -7.2700      2.00000
      3      -7.0357      2.00000
      4      -4.9932      2.00000
      5      -3.0729      2.00000
      6      -2.8234      2.00000
      7      -1.9009      2.00000
      8      -1.3994      2.00000
      9       2.3955      2.00000
     10       3.7157      2.00000
     11       3.8399      2.00000
     12       4.3232      2.00000
     13       5.1710      2.00000
     14       6.8900      2.00000
     15       9.2958      2.00000
     16      10.0123      1.71792
     17      10.3131      0.00148
     18      12.7287      0.00000
     19      15.0982      0.00000
     20      15.1876      0.00000
     21      15.4601      0.00000
     22      17.8663      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2958      2.00000
      2      -8.4589      2.00000
      3      -8.1076      2.00000
      4      -4.9735      2.00000
      5      -1.3272      2.00000
      6       0.4805      2.00000
      7       1.4411      2.00000
      8       1.5608      2.00000
      9       2.2179      2.00000
     10       2.2658      2.00000
     11       3.6722      2.00000
     12       4.0107      2.00000
     13       4.1390      2.00000
     14       4.9713      2.00000
     15       7.2575      2.00000
     16       9.4075      2.00000
     17      10.5514      0.00000
     18      12.5161      0.00000
     19      15.3321      0.00000
     20      16.2711      0.00000
     21      16.5114      0.00000
     22      17.8557      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9354      2.00000
      2      -7.2990      2.00000
      3      -6.9966      2.00000
      4      -6.8296      2.00000
      5      -0.9487      2.00000
      6      -0.8449      2.00000
      7      -0.6209      2.00000
      8       3.0502      2.00000
      9       3.1467      2.00000
     10       3.4157      2.00000
     11       4.2682      2.00000
     12       5.2350      2.00000
     13       5.4227      2.00000
     14       5.6224      2.00000
     15       5.9900      2.00000
     16       6.1271      2.00000
     17      12.5493      0.00000
     18      12.9172      0.00000
     19      13.5603      0.00000
     20      15.2555      0.00000
     21      15.9257      0.00000
     22      16.5181      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6457      2.00000
      2      -6.2022      2.00000
      3      -5.7936      2.00000
      4      -5.7705      2.00000
      5      -3.9827      2.00000
      6      -3.5911      2.00000
      7      -2.5753      2.00000
      8      -0.6730      2.00000
      9       3.3135      2.00000
     10       3.4140      2.00000
     11       3.9287      2.00000
     12       5.2912      2.00000
     13       5.5398      2.00000
     14       7.1338      2.00000
     15       8.0565      2.00000
     16      10.0802      1.09117
     17      11.3171      0.00000
     18      13.3725      0.00000
     19      13.4002      0.00000
     20      14.5164      0.00000
     21      15.6703      0.00000
     22      16.4213      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3912      2.00000
      2      -7.0272      2.00000
      3      -6.2886      2.00000
      4      -5.4551      2.00000
      5      -3.0861      2.00000
      6      -2.4761      2.00000
      7      -2.2272      2.00000
      8      -1.8318      2.00000
      9       2.0748      2.00000
     10       3.8098      2.00000
     11       4.0225      2.00000
     12       4.6792      2.00000
     13       5.6851      2.00000
     14       6.9096      2.00000
     15       8.6378      2.00000
     16       9.6747      2.00000
     17      11.5004      0.00000
     18      13.6399      0.00000
     19      14.1035      0.00000
     20      14.3127      0.00000
     21      16.2418      0.00000
     22      16.3125      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8822      2.00000
      2      -7.4929      2.00000
      3      -7.0465      2.00000
      4      -6.8480      2.00000
      5      -0.7387      2.00000
      6       0.3711      2.00000
      7       0.5889      2.00000
      8       1.8817      2.00000
      9       2.0526      2.00000
     10       2.7250      2.00000
     11       3.5002      2.00000
     12       3.6609      2.00000
     13       4.5466      2.00000
     14       6.1245      2.00000
     15       8.0140      2.00000
     16       8.2194      2.00000
     17      10.3113      0.00162
     18      13.5192      0.00000
     19      14.2419      0.00000
     20      15.2268      0.00000
     21      16.0383      0.00000
     22      17.5104      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4924      2.00000
      2      -8.1322      2.00000
      3      -5.0378      2.00000
      4      -5.0152      2.00000
      5      -3.4290      2.00000
      6      -1.6862      2.00000
      7       0.6682      2.00000
      8       0.8997      2.00000
      9       3.1947      2.00000
     10       4.0155      2.00000
     11       4.0586      2.00000
     12       4.6448      2.00000
     13       5.3024      2.00000
     14       6.0300      2.00000
     15       6.6152      2.00000
     16       6.9677      2.00000
     17      12.6635      0.00000
     18      13.3090      0.00000
     19      14.6922      0.00000
     20      15.1024      0.00000
     21      15.7549      0.00000
     22      16.2298      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0453      2.00000
      2      -6.8124      2.00000
      3      -6.3063      2.00000
      4      -4.9237      2.00000
      5      -2.6621      2.00000
      6      -2.5285      2.00000
      7      -1.6974      2.00000
      8       0.9228      2.00000
      9       1.0914      2.00000
     10       1.6175      2.00000
     11       1.6670      2.00000
     12       4.6991      2.00000
     13       5.2638      2.00000
     14       7.4159      2.00000
     15       7.5877      2.00000
     16       9.4466      2.00000
     17      12.9300      0.00000
     18      14.4476      0.00000
     19      14.8313      0.00000
     20      14.9239      0.00000
     21      17.1569      0.00000
     22      17.5850      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0414      2.00000
      2      -6.6956      2.00000
      3      -6.6528      2.00000
      4      -4.4997      2.00000
      5      -3.8145      2.00000
      6      -1.0290      2.00000
      7      -0.5424      2.00000
      8      -0.1552      2.00000
      9       0.0562      2.00000
     10       2.3459      2.00000
     11       2.5894      2.00000
     12       3.2503      2.00000
     13       4.4811      2.00000
     14       6.0519      2.00000
     15       8.6044      2.00000
     16      11.8151      0.00000
     17      12.8472      0.00000
     18      13.4839      0.00000
     19      14.2568      0.00000
     20      14.7353      0.00000
     21      17.6065      0.00000
     22      18.1020      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5099      2.00000
      2      -8.0420      2.00000
      3      -5.4557      2.00000
      4      -5.0969      2.00000
      5      -3.3793      2.00000
      6       0.3930      2.00000
      7       0.6845      2.00000
      8       1.1844      2.00000
      9       1.7173      2.00000
     10       2.9376      2.00000
     11       3.7050      2.00000
     12       3.9134      2.00000
     13       4.8907      2.00000
     14       5.4670      2.00000
     15       7.1269      2.00000
     16       9.5246      2.00000
     17      12.2194      0.00000
     18      13.5673      0.00000
     19      14.1382      0.00000
     20      14.8374      0.00000
     21      15.6875      0.00000
     22      16.8242      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
  9.484  12.595   0.000  -0.001   0.001  -0.002   0.005  -0.002
 12.595  16.726   0.001  -0.002   0.001  -0.003   0.007  -0.002
  0.000   0.001  -3.710   0.000   0.001   7.267   0.000  -0.001
 -0.001  -0.002   0.000  -3.709  -0.001   0.000   7.268   0.003
  0.001   0.001   0.001  -0.001  -3.709  -0.001   0.003   7.266
 -0.002  -0.003   7.267   0.000  -0.001 -16.332  -0.002   0.002
  0.005   0.007   0.000   7.268   0.003  -0.002 -16.338  -0.005
 -0.002  -0.002  -0.001   0.003   7.266   0.002  -0.005 -16.332
 total augmentation occupancy for first ion, spin component:           1
  6.905  -2.977   0.092  -0.365   0.038   0.014  -0.052   0.006
 -2.977   1.400  -0.048   0.239  -0.033  -0.007   0.026  -0.004
  0.092  -0.048   1.648  -0.096  -0.016   0.140  -0.012  -0.004
 -0.365   0.239  -0.096   1.275   0.053  -0.012   0.088   0.017
  0.038  -0.033  -0.016   0.053   1.556  -0.004   0.017   0.130
  0.014  -0.007   0.140  -0.012  -0.004   0.014  -0.001  -0.001
 -0.052   0.026  -0.012   0.088   0.017  -0.001   0.008   0.002
  0.006  -0.004  -0.004   0.017   0.130  -0.001   0.002   0.013


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


    CHARGE:  cpu time    0.0769: real time    0.0769
    FORLOC:  cpu time    0.0035: real time    0.0035
    FORNL :  cpu time    0.1945: real time    0.2061
    STRESS:  cpu time    0.3056: real time    0.3056
    FORCOR:  cpu time    0.0283: real time    0.0283
    FORHAR:  cpu time    0.0069: real time    0.0069
    MIXING:  cpu time    0.0010: real time    0.0010
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -403.08634  -359.77510  -607.73434   -29.85187   -42.30610    93.18901
  Hartree    46.94939    52.99812     4.29390    -7.02331    -5.63451    19.30935
  E(xc)    -119.94659  -119.87876  -120.42626    -0.13541     0.02346     0.49638
  Local    -108.44843  -150.64325   124.17553    33.87169    42.76472  -104.61813
  n-local   -22.66968   -24.06018   -22.87037    -0.82385     0.39129     2.09981
  augment    -2.58538    -2.61345    -2.58918     0.02355     0.01173    -0.03958
  Kinetic   493.35273   496.84461   519.56983     5.73017     3.60629   -34.04806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.44441     3.86189     5.40902     1.79097    -1.14311   -23.61124
  in kB    -184.15119   130.62418   182.95441    60.57777   -38.66439  -798.62445
  external pressure =       43.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.448E+01 0.550E+01 -.216E+02   -.504E+01 -.640E+01 0.231E+02   0.728E+00 -.460E+00 -.187E+01   0.151E-06 -.116E-03 0.549E-04
   -.448E+01 -.550E+01 0.216E+02   0.504E+01 0.640E+01 -.231E+02   -.728E+00 0.460E+00 0.187E+01   -.151E-06 0.116E-03 -.549E-04
   0.448E+01 0.550E+01 -.216E+02   -.504E+01 -.640E+01 0.231E+02   0.728E+00 -.460E+00 -.187E+01   0.151E-06 -.116E-03 0.549E-04
   -.448E+01 -.550E+01 0.216E+02   0.504E+01 0.640E+01 -.231E+02   -.728E+00 0.460E+00 0.187E+01   -.151E-06 0.116E-03 -.549E-04
   0.448E+01 0.550E+01 -.216E+02   -.504E+01 -.640E+01 0.231E+02   0.728E+00 -.460E+00 -.187E+01   0.151E-06 -.116E-03 0.549E-04
   -.448E+01 -.550E+01 0.216E+02   0.504E+01 0.640E+01 -.231E+02   -.728E+00 0.460E+00 0.187E+01   -.151E-06 0.116E-03 -.549E-04
   0.448E+01 0.550E+01 -.216E+02   -.504E+01 -.640E+01 0.231E+02   0.728E+00 -.460E+00 -.187E+01   0.151E-06 -.116E-03 0.549E-04
   -.448E+01 -.550E+01 0.216E+02   0.504E+01 0.640E+01 -.231E+02   -.728E+00 0.460E+00 0.187E+01   -.151E-06 0.116E-03 -.549E-04
 -----------------------------------------------------------------------------------------------
   -.139E-11 0.318E-11 0.163E-11   0.444E-14 0.266E-14 -.178E-13   -.777E-15 -.278E-15 -.666E-15   0.624E-14 -.265E-15 -.167E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79348     -1.96530     -1.00798         0.170118     -1.354443     -0.370682
      2.19737     -2.56287     -0.97377        -0.170118      1.354443      0.370682
      2.07473     -0.57278      1.33506         0.170118     -1.354443     -0.370682
      3.47863     -1.17035      1.36927        -0.170118      1.354443      0.370682
      1.62718      0.31972     -1.13299         0.170118     -1.354443     -0.370682
      3.03107     -0.27785     -1.09878        -0.170118      1.354443      0.370682
      3.25879     -1.57004     -0.46986         0.170118     -1.354443     -0.370682
      4.66269     -2.16761     -0.43565        -0.170118      1.354443      0.370682
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.78387529 eV

  energy  without entropy=      -65.77862568  energy(sigma->0) =      -65.78125049
 
 d Force = 0.4370006E-01[-0.646E-02, 0.939E-01]  d Energy = 0.4525132E-01-0.155E-02
 d Force = 0.4543001E+01[ 0.421E+01, 0.488E+01]  d Ewald  = 0.4549521E+01-0.652E-02


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


    POTLOK:  cpu time    0.0300: real time    0.0300


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




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


    WAVPRE:  cpu time    0.0064: real time    0.0064
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0239: real time    0.0239
     LOOP+:  cpu time    6.3835: real time    6.3959


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


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5527: real time    0.5528
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0509: real time    0.0509
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6356: real time    0.6356

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.2386818E-03  (-0.7862616E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6881185 magnetization 

 Broyden mixing:
  rms(total) = 0.53655E-02    rms(broyden)= 0.53635E-02
  rms(prec ) = 0.10420E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.25150573
  -Hartree energ DENC   =      -104.38220064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.28530974
  PAW double counting   =      2805.14454897    -2810.42287214
  entropy T*S    EENTRO =        -0.00438469
  eigenvalues    EBANDS =        14.65478035
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78411394 eV

  energy without entropy =      -65.77972925  energy(sigma->0) =      -65.78192160


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0300: real time    0.0300
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6176: real time    0.6176
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0512: real time    0.0512
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7023: real time    0.7023

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6367682E-04  (-0.1189279E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6882848 magnetization 

 Broyden mixing:
  rms(total) = 0.35550E-02    rms(broyden)= 0.35548E-02
  rms(prec ) = 0.67332E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8173
  1.8173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.25150573
  -Hartree energ DENC   =      -104.39812835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.28654239
  PAW double counting   =      2806.42906705    -2811.70816463
  entropy T*S    EENTRO =        -0.00439536
  eigenvalues    EBANDS =        14.67019681
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78417762 eV

  energy without entropy =      -65.77978226  energy(sigma->0) =      -65.78197994


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0294: real time    0.0294
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7461: real time    0.7465
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0697: real time    0.0697
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.8494: real time    0.8497

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) : 0.2688998E-04  (-0.8561958E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6882283 magnetization 

 Broyden mixing:
  rms(total) = 0.48777E-03    rms(broyden)= 0.48771E-03
  rms(prec ) = 0.89276E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5973
  1.0333  2.1614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.25150573
  -Hartree energ DENC   =      -104.42383111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.28854494
  PAW double counting   =      2809.27715851    -2814.55758958
  entropy T*S    EENTRO =        -0.00440984
  eigenvalues    EBANDS =        14.69527189
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78415073 eV

  energy without entropy =      -65.77974089  energy(sigma->0) =      -65.78194581


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0398
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.8514: real time    0.8515
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0691: real time    0.0691
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.9654: real time    0.9656

 eigenvalue-minimisations  :  1666
 total energy-change (2. order) :-0.7211179E-06  (-0.1213631E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6882278 magnetization 

 Broyden mixing:
  rms(total) = 0.40255E-03    rms(broyden)= 0.40255E-03
  rms(prec ) = 0.53887E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6495
  2.4016  1.2735  1.2735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.25150573
  -Hartree energ DENC   =      -104.42112068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.28834336
  PAW double counting   =      2809.32509610    -2814.60542004
  entropy T*S    EENTRO =        -0.00440822
  eigenvalues    EBANDS =        14.69265356
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78415145 eV

  energy without entropy =      -65.77974323  energy(sigma->0) =      -65.78194734


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0541: real time    0.0542
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.6254: real time    0.6257
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.6835: real time    0.6839

 eigenvalue-minimisations  :   932
 total energy-change (2. order) :-0.2374693E-06  (-0.1534956E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6882278 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.25150573
  -Hartree energ DENC   =      -104.42001523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.28826823
  PAW double counting   =      2809.83745390    -2815.11776589
  entropy T*S    EENTRO =        -0.00440771
  eigenvalues    EBANDS =        14.69161053
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78415169 eV

  energy without entropy =      -65.77974397  energy(sigma->0) =      -65.78194783


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2457       2 -46.2457       3 -46.2457       4 -46.2457       5 -46.2457
       6 -46.2457       7 -46.2457       8 -46.2457
 
 
 
 E-fermi :  10.0852     XC(G=0): -13.1344     alpha+bet :-16.9267

 Fermi energy:        10.0852201752

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4067      2.00000
      2      -7.0183      2.00000
      3      -5.5191      2.00000
      4      -3.4794      2.00000
      5      -2.8381      2.00000
      6      -1.4855      2.00000
      7      -0.8294      2.00000
      8       1.0038      2.00000
      9       2.3828      2.00000
     10       3.1097      2.00000
     11       4.5419      2.00000
     12       4.9518      2.00000
     13       4.9524      2.00000
     14       5.4981      2.00000
     15       7.2113      2.00000
     16       9.5500      2.00000
     17      10.0325      1.54366
     18      12.4947      0.00000
     19      12.8561      0.00000
     20      14.9803      0.00000
     21      16.3059      0.00000
     22      16.6108      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8493      2.00000
      2      -7.1473      2.00000
      3      -6.0792      2.00000
      4      -4.4725      2.00000
      5      -2.3658      2.00000
      6      -1.4428      2.00000
      7      -0.0908      2.00000
      8       0.9290      2.00000
      9       1.4957      2.00000
     10       2.1726      2.00000
     11       3.2983      2.00000
     12       3.8519      2.00000
     13       4.6974      2.00000
     14       4.9780      2.00000
     15       5.1195      2.00000
     16       6.8811      2.00000
     17      12.0468      0.00000
     18      12.2312      0.00000
     19      15.2076      0.00000
     20      17.5501      0.00000
     21      17.5638      0.00000
     22      18.9529      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9889      2.00000
      2      -6.9566      2.00000
      3      -5.3401      2.00000
      4      -5.1982      2.00000
      5      -2.6833      2.00000
      6      -0.5684      2.00000
      7      -0.2362      2.00000
      8       0.3906      2.00000
      9       1.6318      2.00000
     10       2.5511      2.00000
     11       2.8236      2.00000
     12       3.3387      2.00000
     13       4.2206      2.00000
     14       4.3274      2.00000
     15       6.0580      2.00000
     16       7.6370      2.00000
     17      11.0778      0.00000
     18      13.9383      0.00000
     19      16.9033      0.00000
     20      17.1958      0.00000
     21      17.1966      0.00000
     22      17.2755      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4555      2.00000
      2      -6.8018      2.00000
      3      -5.5980      2.00000
      4      -3.4501      2.00000
      5      -3.1861      2.00000
      6      -1.1827      2.00000
      7      -0.1756      2.00000
      8       1.1403      2.00000
      9       2.3610      2.00000
     10       2.6681      2.00000
     11       2.7312      2.00000
     12       4.1448      2.00000
     13       5.4046      2.00000
     14       6.6056      2.00000
     15       7.3915      2.00000
     16       9.3663      2.00000
     17      10.4257      0.00000
     18      13.7257      0.00000
     19      14.3299      0.00000
     20      14.7617      0.00000
     21      15.7833      0.00000
     22      15.8496      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4680      2.00000
      2      -9.2580      2.00000
      3      -5.2978      2.00000
      4      -3.3479      2.00000
      5      -1.9084      2.00000
      6      -0.8246      2.00000
      7       0.7083      2.00000
      8       1.1951      2.00000
      9       1.5964      2.00000
     10       2.8085      2.00000
     11       2.8159      2.00000
     12       5.0657      2.00000
     13       5.0876      2.00000
     14       5.5175      2.00000
     15       5.8590      2.00000
     16       9.6244      2.00000
     17      11.1597      0.00000
     18      12.5047      0.00000
     19      12.9070      0.00000
     20      16.8810      0.00000
     21      17.2023      0.00000
     22      18.1312      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8673      2.00000
      2      -8.0346      2.00000
      3      -6.5166      2.00000
      4      -5.1332      2.00000
      5      -2.8215      2.00000
      6      -0.7126      2.00000
      7       0.8442      2.00000
      8       1.0059      2.00000
      9       1.5948      2.00000
     10       2.0958      2.00000
     11       2.5613      2.00000
     12       3.6816      2.00000
     13       4.6661      2.00000
     14       4.8805      2.00000
     15       7.0347      2.00000
     16       8.6006      2.00000
     17       9.9751      1.88072
     18      12.9963      0.00000
     19      13.7719      0.00000
     20      17.1664      0.00000
     21      18.3243      0.00000
     22      18.5122      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1967      2.00000
      2      -7.5487      2.00000
      3      -6.1348      2.00000
      4      -5.9637      2.00000
      5      -0.8534      2.00000
      6      -0.8396      2.00000
      7      -0.2656      2.00000
      8       1.1563      2.00000
      9       1.1709      2.00000
     10       1.2361      2.00000
     11       1.4345      2.00000
     12       4.3648      2.00000
     13       5.0767      2.00000
     14       6.3224      2.00000
     15       6.5373      2.00000
     16       7.9863      2.00000
     17       9.8154      1.99986
     18      14.3992      0.00000
     19      14.8731      0.00000
     20      16.3300      0.00000
     21      17.2927      0.00000
     22      17.8631      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5774      2.00000
      2      -9.1143      2.00000
      3      -5.5576      2.00000
      4      -2.7559      2.00000
      5      -1.6342      2.00000
      6      -0.0264      2.00000
      7       0.1069      2.00000
      8       0.2336      2.00000
      9       1.2244      2.00000
     10       3.0467      2.00000
     11       3.2771      2.00000
     12       4.0552      2.00000
     13       4.0700      2.00000
     14       5.4718      2.00000
     15       8.2666      2.00000
     16       8.8452      2.00000
     17       9.8918      1.99377
     18      15.0355      0.00000
     19      15.2766      0.00000
     20      16.4758      0.00000
     21      16.8606      0.00000
     22      17.0011      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7875      2.00000
      2      -8.7236      2.00000
      3      -4.4647      2.00000
      4      -3.8646      2.00000
      5      -2.8062      2.00000
      6      -1.5924      2.00000
      7      -0.5535      2.00000
      8       1.9726      2.00000
      9       2.4598      2.00000
     10       3.6808      2.00000
     11       4.1034      2.00000
     12       4.3820      2.00000
     13       4.7744      2.00000
     14       6.1081      2.00000
     15       6.9413      2.00000
     16       7.2176      2.00000
     17      11.4724      0.00000
     18      13.5207      0.00000
     19      14.8046      0.00000
     20      15.1519      0.00000
     21      16.3686      0.00000
     22      16.7105      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4018      2.00000
      2      -7.1194      2.00000
      3      -6.2882      2.00000
      4      -5.2698      2.00000
      5      -2.5007      2.00000
      6      -2.1251      2.00000
      7      -0.9163      2.00000
      8       1.9146      2.00000
      9       2.2977      2.00000
     10       2.6545      2.00000
     11       2.7674      2.00000
     12       4.1852      2.00000
     13       4.2664      2.00000
     14       5.3585      2.00000
     15       6.8248      2.00000
     16       8.3387      2.00000
     17      11.1476      0.00000
     18      13.1415      0.00000
     19      14.8829      0.00000
     20      15.7108      0.00000
     21      16.7530      0.00000
     22      16.9874      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1451      2.00000
      2      -7.6366      2.00000
      3      -6.9172      2.00000
      4      -4.4468      2.00000
      5      -2.1236      2.00000
      6      -0.5669      2.00000
      7      -0.4666      2.00000
      8       0.5272      2.00000
      9       0.5520      2.00000
     10       2.5322      2.00000
     11       2.7035      2.00000
     12       3.5627      2.00000
     13       5.1893      2.00000
     14       5.6084      2.00000
     15       5.7151      2.00000
     16      10.5679      0.00000
     17      11.1915      0.00000
     18      12.2556      0.00000
     19      14.3953      0.00000
     20      16.4025      0.00000
     21      16.7421      0.00000
     22      17.4370      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7122      2.00000
      2      -8.8943      2.00000
      3      -5.0255      2.00000
      4      -3.7597      2.00000
      5      -2.0812      2.00000
      6      -0.1998      2.00000
      7       0.3339      2.00000
      8       0.8737      2.00000
      9       1.3214      2.00000
     10       3.1239      2.00000
     11       3.4610      2.00000
     12       3.8451      2.00000
     13       4.6727      2.00000
     14       5.0669      2.00000
     15       7.6810      2.00000
     16       9.6623      2.00000
     17      11.2676      0.00000
     18      12.8948      0.00000
     19      14.8334      0.00000
     20      15.1292      0.00000
     21      16.1378      0.00000
     22      17.3647      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5129      2.00000
      2      -6.3192      2.00000
      3      -5.0228      2.00000
      4      -3.7868      2.00000
      5      -3.5926      2.00000
      6      -2.3141      2.00000
      7      -1.8582      2.00000
      8       2.2415      2.00000
      9       3.6064      2.00000
     10       3.7523      2.00000
     11       3.8604      2.00000
     12       4.3079      2.00000
     13       5.6311      2.00000
     14       6.1087      2.00000
     15       7.5053      2.00000
     16       8.2984      2.00000
     17       9.6759      2.00000
     18      13.5333      0.00000
     19      13.7594      0.00000
     20      14.5292      0.00000
     21      15.6774      0.00000
     22      16.5408      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0249      2.00000
      2      -7.0629      2.00000
      3      -4.9284      2.00000
      4      -4.0224      2.00000
      5      -3.3333      2.00000
      6      -3.1503      2.00000
      7      -0.5263      2.00000
      8       1.5607      2.00000
      9       2.4522      2.00000
     10       2.9309      2.00000
     11       3.1636      2.00000
     12       3.1958      2.00000
     13       3.4880      2.00000
     14       5.4673      2.00000
     15       6.9111      2.00000
     16       6.9298      2.00000
     17      10.9132      0.00000
     18      13.5205      0.00000
     19      16.4050      0.00000
     20      16.4729      0.00000
     21      16.5692      0.00000
     22      17.4636      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9722      2.00000
      2      -7.2586      2.00000
      3      -5.4416      2.00000
      4      -4.1921      2.00000
      5      -2.6697      2.00000
      6      -1.9578      2.00000
      7       0.4104      2.00000
      8       0.8632      2.00000
      9       0.9253      2.00000
     10       2.2971      2.00000
     11       2.7111      2.00000
     12       3.5314      2.00000
     13       4.5123      2.00000
     14       4.6983      2.00000
     15       5.1087      2.00000
     16       9.6804      2.00000
     17      11.9348      0.00000
     18      12.5628      0.00000
     19      14.5326      0.00000
     20      16.7140      0.00000
     21      16.9954      0.00000
     22      17.7315      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5008      2.00000
      2      -6.5214      2.00000
      3      -4.9950      2.00000
      4      -4.2728      2.00000
      5      -3.5387      2.00000
      6      -1.8784      2.00000
      7       0.5555      2.00000
      8       1.3039      2.00000
      9       2.5096      2.00000
     10       2.6195      2.00000
     11       2.8606      2.00000
     12       4.5356      2.00000
     13       5.6407      2.00000
     14       6.1010      2.00000
     15       7.1837      2.00000
     16      10.4298      0.00000
     17      11.0267      0.00000
     18      12.4312      0.00000
     19      13.3230      0.00000
     20      13.5153      0.00000
     21      16.2342      0.00000
     22      17.1535      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2369      2.00000
      2      -8.4835      2.00000
      3      -6.5943      2.00000
      4      -3.1389      2.00000
      5      -2.8169      2.00000
      6      -1.2849      2.00000
      7      -0.3617      2.00000
      8       1.5395      2.00000
      9       2.4204      2.00000
     10       3.2211      2.00000
     11       4.0308      2.00000
     12       4.2779      2.00000
     13       5.3658      2.00000
     14       6.1943      2.00000
     15       6.8800      2.00000
     16       7.5585      2.00000
     17      11.4391      0.00000
     18      12.1382      0.00000
     19      13.6222      0.00000
     20      17.1725      0.00000
     21      17.2463      0.00000
     22      17.7976      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7003      2.00000
      2      -7.1265      2.00000
      3      -6.2398      2.00000
      4      -6.1488      2.00000
      5      -1.7173      2.00000
      6      -1.4679      2.00000
      7      -1.0280      2.00000
      8       0.4180      2.00000
      9       0.4699      2.00000
     10       1.2834      2.00000
     11       1.9133      2.00000
     12       3.9473      2.00000
     13       5.9022      2.00000
     14       6.4979      2.00000
     15       8.4093      2.00000
     16       8.4646      2.00000
     17      12.4360      0.00000
     18      12.8846      0.00000
     19      14.8492      0.00000
     20      17.3425      0.00000
     21      17.4251      0.00000
     22      18.2834      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9051      2.00000
      2      -7.2487      2.00000
      3      -6.0541      2.00000
      4      -5.3921      2.00000
      5      -3.3037      2.00000
      6      -0.4157      2.00000
      7      -0.3105      2.00000
      8      -0.2364      2.00000
      9       0.6009      2.00000
     10       1.4642      2.00000
     11       2.4342      2.00000
     12       2.7334      2.00000
     13       5.1114      2.00000
     14       5.4511      2.00000
     15       9.2171      2.00000
     16      10.5215      0.00000
     17      12.7695      0.00000
     18      12.7917      0.00000
     19      15.4014      0.00000
     20      16.5419      0.00000
     21      16.7041      0.00000
     22      19.0103      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3177      2.00000
      2      -8.4666      2.00000
      3      -6.3371      2.00000
      4      -3.8670      2.00000
      5      -1.8607      2.00000
      6      -1.7436      2.00000
      7       0.6274      2.00000
      8       1.7172      2.00000
      9       2.5093      2.00000
     10       2.7793      2.00000
     11       3.2171      2.00000
     12       3.2559      2.00000
     13       5.0320      2.00000
     14       5.3160      2.00000
     15       6.8800      2.00000
     16      10.4896      0.00000
     17      11.6831      0.00000
     18      12.3621      0.00000
     19      14.6822      0.00000
     20      15.7159      0.00000
     21      16.1703      0.00000
     22      16.8760      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1597      2.00000
      2      -8.6032      2.00000
      3      -8.0353      2.00000
      4      -5.1469      2.00000
      5      -1.7985      2.00000
      6       0.4894      2.00000
      7       1.3361      2.00000
      8       1.6916      2.00000
      9       1.7545      2.00000
     10       3.0383      2.00000
     11       3.5314      2.00000
     12       5.0684      2.00000
     13       5.0996      2.00000
     14       5.6113      2.00000
     15       6.2866      2.00000
     16       7.9904      2.00000
     17      10.6902      0.00000
     18      11.3958      0.00000
     19      14.3528      0.00000
     20      16.6388      0.00000
     21      17.1562      0.00000
     22      18.0284      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6219      2.00000
      2      -7.5778      2.00000
      3      -6.7499      2.00000
      4      -5.3972      2.00000
      5      -3.7310      2.00000
      6      -3.2748      2.00000
      7      -1.4723      2.00000
      8      -0.5314      2.00000
      9       2.5606      2.00000
     10       3.0480      2.00000
     11       3.6602      2.00000
     12       5.3191      2.00000
     13       6.8628      2.00000
     14       7.0263      2.00000
     15       7.5200      2.00000
     16       9.0385      2.00000
     17       9.7576      2.00000
     18      12.9483      0.00000
     19      14.2468      0.00000
     20      16.1191      0.00000
     21      16.5377      0.00000
     22      17.0248      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9687      2.00000
      2      -7.2791      2.00000
      3      -7.0394      2.00000
      4      -5.0066      2.00000
      5      -3.0838      2.00000
      6      -2.8172      2.00000
      7      -1.8919      2.00000
      8      -1.4145      2.00000
      9       2.3803      2.00000
     10       3.7022      2.00000
     11       3.8330      2.00000
     12       4.3170      2.00000
     13       5.1695      2.00000
     14       6.8706      2.00000
     15       9.3133      2.00000
     16       9.9936      1.80509
     17      10.3307      0.00052
     18      12.7322      0.00000
     19      15.1050      0.00000
     20      15.1766      0.00000
     21      15.4259      0.00000
     22      17.8672      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3002      2.00000
      2      -8.4636      2.00000
      3      -8.1135      2.00000
      4      -4.9834      2.00000
      5      -1.3255      2.00000
      6       0.4788      2.00000
      7       1.4293      2.00000
      8       1.5678      2.00000
      9       2.1916      2.00000
     10       2.2430      2.00000
     11       3.6443      2.00000
     12       3.9904      2.00000
     13       4.1574      2.00000
     14       4.9770      2.00000
     15       7.2672      2.00000
     16       9.4332      2.00000
     17      10.5406      0.00000
     18      12.4967      0.00000
     19      15.3041      0.00000
     20      16.2632      0.00000
     21      16.5369      0.00000
     22      17.8356      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9398      2.00000
      2      -7.3050      2.00000
      3      -7.0018      2.00000
      4      -6.8350      2.00000
      5      -0.9500      2.00000
      6      -0.8571      2.00000
      7      -0.6385      2.00000
      8       3.0359      2.00000
      9       3.1485      2.00000
     10       3.4032      2.00000
     11       4.2404      2.00000
     12       5.2479      2.00000
     13       5.4298      2.00000
     14       5.6386      2.00000
     15       6.0123      2.00000
     16       6.0954      2.00000
     17      12.5290      0.00000
     18      12.9081      0.00000
     19      13.5422      0.00000
     20      15.2366      0.00000
     21      15.9167      0.00000
     22      16.5329      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6518      2.00000
      2      -6.2037      2.00000
      3      -5.7957      2.00000
      4      -5.7798      2.00000
      5      -3.9969      2.00000
      6      -3.6088      2.00000
      7      -2.5737      2.00000
      8      -0.6677      2.00000
      9       3.3015      2.00000
     10       3.3974      2.00000
     11       3.9449      2.00000
     12       5.2613      2.00000
     13       5.5401      2.00000
     14       7.1496      2.00000
     15       8.0279      2.00000
     16      10.1060      0.76862
     17      11.3028      0.00000
     18      13.3529      0.00000
     19      13.4079      0.00000
     20      14.4830      0.00000
     21      15.6631      0.00000
     22      16.4228      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3951      2.00000
      2      -7.0372      2.00000
      3      -6.2931      2.00000
      4      -5.4656      2.00000
      5      -3.0990      2.00000
      6      -2.4725      2.00000
      7      -2.2174      2.00000
      8      -1.8436      2.00000
      9       2.0633      2.00000
     10       3.7920      2.00000
     11       4.0044      2.00000
     12       4.6766      2.00000
     13       5.7025      2.00000
     14       6.8851      2.00000
     15       8.6547      2.00000
     16       9.6457      2.00000
     17      11.5196      0.00000
     18      13.6326      0.00000
     19      14.0962      0.00000
     20      14.2903      0.00000
     21      16.2516      0.00000
     22      16.3245      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8863      2.00000
      2      -7.4984      2.00000
      3      -7.0540      2.00000
      4      -6.8541      2.00000
      5      -0.7410      2.00000
      6       0.3679      2.00000
      7       0.5965      2.00000
      8       1.8587      2.00000
      9       2.0409      2.00000
     10       2.6988      2.00000
     11       3.5005      2.00000
     12       3.6379      2.00000
     13       4.5285      2.00000
     14       6.1584      2.00000
     15       8.0311      2.00000
     16       8.2289      2.00000
     17      10.2735      0.00775
     18      13.5072      0.00000
     19      14.2263      0.00000
     20      15.2267      0.00000
     21      16.0308      0.00000
     22      17.5069      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4964      2.00000
      2      -8.1370      2.00000
      3      -5.0561      2.00000
      4      -5.0220      2.00000
      5      -3.4166      2.00000
      6      -1.6956      2.00000
      7       0.6448      2.00000
      8       0.8870      2.00000
      9       3.2043      2.00000
     10       4.0089      2.00000
     11       4.0308      2.00000
     12       4.6426      2.00000
     13       5.3173      2.00000
     14       6.0206      2.00000
     15       6.6407      2.00000
     16       6.9524      2.00000
     17      12.6533      0.00000
     18      13.2669      0.00000
     19      14.6796      0.00000
     20      15.0985      0.00000
     21      15.7720      0.00000
     22      16.2181      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0505      2.00000
      2      -6.8166      2.00000
      3      -6.3095      2.00000
      4      -4.9405      2.00000
      5      -2.6782      2.00000
      6      -2.5193      2.00000
      7      -1.7189      2.00000
      8       0.9353      2.00000
      9       1.0951      2.00000
     10       1.6082      2.00000
     11       1.6640      2.00000
     12       4.7035      2.00000
     13       5.2317      2.00000
     14       7.4346      2.00000
     15       7.5505      2.00000
     16       9.4668      2.00000
     17      12.9198      0.00000
     18      14.4374      0.00000
     19      14.8086      0.00000
     20      14.9171      0.00000
     21      17.1690      0.00000
     22      17.5713      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0454      2.00000
      2      -6.7049      2.00000
      3      -6.6604      2.00000
      4      -4.4931      2.00000
      5      -3.8395      2.00000
      6      -1.0203      2.00000
      7      -0.5495      2.00000
      8      -0.1553      2.00000
      9       0.0382      2.00000
     10       2.3608      2.00000
     11       2.5942      2.00000
     12       3.2404      2.00000
     13       4.4506      2.00000
     14       6.0162      2.00000
     15       8.6212      2.00000
     16      11.8520      0.00000
     17      12.8213      0.00000
     18      13.4682      0.00000
     19      14.2566      0.00000
     20      14.7188      0.00000
     21      17.6317      0.00000
     22      18.0797      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5138      2.00000
      2      -8.0474      2.00000
      3      -5.4665      2.00000
      4      -5.1110      2.00000
      5      -3.3704      2.00000
      6       0.4024      2.00000
      7       0.6621      2.00000
      8       1.1937      2.00000
      9       1.7061      2.00000
     10       2.9062      2.00000
     11       3.6777      2.00000
     12       3.8980      2.00000
     13       4.8853      2.00000
     14       5.4839      2.00000
     15       7.1403      2.00000
     16       9.5376      2.00000
     17      12.1872      0.00000
     18      13.5701      0.00000
     19      14.1283      0.00000
     20      14.8260      0.00000
     21      15.6687      0.00000
     22      16.8672      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
  9.484  12.595   0.000  -0.001   0.001  -0.002   0.005  -0.002
 12.595  16.726   0.001  -0.002   0.001  -0.003   0.007  -0.002
  0.000   0.001  -3.710   0.000   0.001   7.267  -0.000  -0.001
 -0.001  -0.002   0.000  -3.709  -0.001  -0.000   7.268   0.003
  0.001   0.001   0.001  -0.001  -3.709  -0.001   0.003   7.266
 -0.002  -0.003   7.267  -0.000  -0.001 -16.332  -0.001   0.002
  0.005   0.007  -0.000   7.268   0.003  -0.001 -16.338  -0.005
 -0.002  -0.002  -0.001   0.003   7.266   0.002  -0.005 -16.332
 total augmentation occupancy for first ion, spin component:           1
  6.915  -2.982   0.096  -0.367   0.032   0.014  -0.052   0.006
 -2.982   1.402  -0.050   0.241  -0.029  -0.007   0.026  -0.003
  0.096  -0.050   1.652  -0.097  -0.014   0.141  -0.012  -0.004
 -0.367   0.241  -0.097   1.275   0.054  -0.012   0.088   0.017
  0.032  -0.029  -0.014   0.054   1.555  -0.004   0.017   0.130
  0.014  -0.007   0.141  -0.012  -0.004   0.014  -0.001  -0.001
 -0.052   0.026  -0.012   0.088   0.017  -0.001   0.008   0.002
  0.006  -0.003  -0.004   0.017   0.130  -0.001   0.002   0.013


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


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.0028: real time    0.0028
    FORNL :  cpu time    0.1318: real time    0.1321
    STRESS:  cpu time    0.2622: real time    0.2622
    FORCOR:  cpu time    0.0364: real time    0.0365
    FORHAR:  cpu time    0.0093: real time    0.0093
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -403.62922  -357.24157  -609.38251   -28.90191   -43.20144    93.44778
  Hartree    46.96307    53.46081     3.99569    -6.85711    -5.78432    19.32668
  E(xc)    -119.96061  -119.88505  -120.44702    -0.13327     0.02057     0.49459
  Local    -108.04553  -153.25504   125.96684    32.87408    43.67687  -104.81394
  n-local   -22.66162   -24.06213   -22.94411    -0.83509     0.38719     2.07102
  augment    -2.58788    -2.61881    -2.59141     0.02319     0.01253    -0.03969
  Kinetic   493.30125   496.43263   520.32420     5.65162     3.75893   -33.82097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.63063     3.82074     5.91159     1.82150    -1.12966   -23.33453
  in kB    -190.44981   129.23248   199.95309    61.61039   -38.20957  -789.26536
  external pressure =       46.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.414E+01 0.569E+01 -.217E+02   -.467E+01 -.663E+01 0.232E+02   0.741E+00 -.489E+00 -.189E+01   -.203E-03 0.112E-03 -.196E-03
   -.414E+01 -.569E+01 0.217E+02   0.467E+01 0.663E+01 -.232E+02   -.741E+00 0.489E+00 0.189E+01   0.203E-03 -.112E-03 0.196E-03
   0.414E+01 0.569E+01 -.217E+02   -.467E+01 -.663E+01 0.232E+02   0.741E+00 -.489E+00 -.189E+01   -.203E-03 0.112E-03 -.196E-03
   -.414E+01 -.569E+01 0.217E+02   0.467E+01 0.663E+01 -.232E+02   -.741E+00 0.489E+00 0.189E+01   0.203E-03 -.112E-03 0.196E-03
   0.414E+01 0.569E+01 -.217E+02   -.467E+01 -.663E+01 0.232E+02   0.741E+00 -.489E+00 -.189E+01   -.203E-03 0.112E-03 -.196E-03
   -.414E+01 -.569E+01 0.217E+02   0.467E+01 0.663E+01 -.232E+02   -.741E+00 0.489E+00 0.189E+01   0.203E-03 -.112E-03 0.196E-03
   0.414E+01 0.569E+01 -.217E+02   -.467E+01 -.663E+01 0.232E+02   0.741E+00 -.489E+00 -.189E+01   -.203E-03 0.112E-03 -.196E-03
   -.414E+01 -.569E+01 0.217E+02   0.467E+01 0.663E+01 -.232E+02   -.741E+00 0.489E+00 0.189E+01   0.203E-03 -.112E-03 0.196E-03
 -----------------------------------------------------------------------------------------------
   -.688E-13 0.181E-11 0.173E-11   -.888E-15 0.266E-14 -.355E-14   0.333E-15 0.555E-16 0.222E-15   0.871E-14 0.799E-14 -.185E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79275     -1.96492     -1.00987         0.206621     -1.426910     -0.364900
      2.19810     -2.56325     -0.97188        -0.206621      1.426910      0.364900
      2.07401     -0.57240      1.33317         0.206621     -1.426910     -0.364900
      3.47935     -1.17073      1.37117        -0.206621      1.426910      0.364900
      1.62645      0.32010     -1.13488         0.206621     -1.426910     -0.364900
      3.03180     -0.27823     -1.09689        -0.206621      1.426910      0.364900
      3.25807     -1.56966     -0.47175         0.206621     -1.426910     -0.364900
      4.66341     -2.16799     -0.43376        -0.206621      1.426910      0.364900
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.78415169 eV

  energy  without entropy=      -65.77974397  energy(sigma->0) =      -65.78194783
 
 d Force = 0.2626326E-03[ 0.340E-05, 0.522E-03]  d Energy = 0.2763930E-03-0.138E-04
 d Force =-0.3424687E+00[-0.345E+00,-0.340E+00]  d Ewald  =-0.3424718E+00 0.316E-05


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


    POTLOK:  cpu time    0.0399: real time    0.0400


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




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


    WAVPRE:  cpu time    0.0075: real time    0.0075
    FEWALD:  cpu time    0.0002: real time    0.0001
    ORTHCH:  cpu time    0.0288: real time    0.0288
     LOOP+:  cpu time    4.4306: real time    4.4319


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


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5210: real time    0.5211
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0481: real time    0.0481
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6004: real time    0.6005

 eigenvalue-minimisations  :  1492
 total energy-change (2. order) :-0.3752671E-03  (-0.1997649E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6883084 magnetization 

 Broyden mixing:
  rms(total) = 0.82525E-03    rms(broyden)= 0.82492E-03
  rms(prec ) = 0.16169E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.19636043
  -Hartree energ DENC   =      -104.44250884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.28967497
  PAW double counting   =      2809.87025821    -2815.15055961
  entropy T*S    EENTRO =        -0.00425532
  eigenvalues    EBANDS =        14.65701409
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78452672 eV

  energy without entropy =      -65.78027140  energy(sigma->0) =      -65.78239906


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0291: real time    0.0291
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6425: real time    0.6446
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7336: real time    0.7358

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.1792936E-05  (-0.2940479E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6883346 magnetization 

 Broyden mixing:
  rms(total) = 0.54735E-03    rms(broyden)= 0.54733E-03
  rms(prec ) = 0.10352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7756
  1.7756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.19636043
  -Hartree energ DENC   =      -104.44531954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.28989439
  PAW double counting   =      2810.06549270    -2815.34592643
  entropy T*S    EENTRO =        -0.00425696
  eigenvalues    EBANDS =        14.65973753
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78452851 eV

  energy without entropy =      -65.78027155  energy(sigma->0) =      -65.78240003


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0355
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5914: real time    0.5914
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6305: real time    0.6305

 eigenvalue-minimisations  :  1114
 total energy-change (2. order) : 0.4837996E-06  (-0.1864827E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6883346 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.19636043
  -Hartree energ DENC   =      -104.44950289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.29022081
  PAW double counting   =      2810.52265684    -2815.80330404
  entropy T*S    EENTRO =        -0.00425915
  eigenvalues    EBANDS =        14.66381062
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78452803 eV

  energy without entropy =      -65.78026888  energy(sigma->0) =      -65.78239845


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2460       2 -46.2460       3 -46.2460       4 -46.2460       5 -46.2460
       6 -46.2460       7 -46.2460       8 -46.2460
 
 
 
 E-fermi :  10.0849     XC(G=0): -13.1343     alpha+bet :-16.9267

 Fermi energy:        10.0849113976

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4073      2.00000
      2      -7.0195      2.00000
      3      -5.5200      2.00000
      4      -3.4807      2.00000
      5      -2.8375      2.00000
      6      -1.4883      2.00000
      7      -0.8336      2.00000
      8       1.0042      2.00000
      9       2.3820      2.00000
     10       3.1122      2.00000
     11       4.5375      2.00000
     12       4.9530      2.00000
     13       4.9555      2.00000
     14       5.4982      2.00000
     15       7.2049      2.00000
     16       9.5497      2.00000
     17      10.0305      1.55861
     18      12.4987      0.00000
     19      12.8496      0.00000
     20      14.9778      0.00000
     21      16.3085      0.00000
     22      16.6087      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8500      2.00000
      2      -7.1481      2.00000
      3      -6.0808      2.00000
      4      -4.4728      2.00000
      5      -2.3692      2.00000
      6      -1.4419      2.00000
      7      -0.0915      2.00000
      8       0.9243      2.00000
      9       1.4969      2.00000
     10       2.1733      2.00000
     11       3.2942      2.00000
     12       3.8519      2.00000
     13       4.7001      2.00000
     14       4.9733      2.00000
     15       5.1207      2.00000
     16       6.8815      2.00000
     17      12.0467      0.00000
     18      12.2332      0.00000
     19      15.2025      0.00000
     20      17.5456      0.00000
     21      17.5658      0.00000
     22      18.9498      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9896      2.00000
      2      -6.9575      2.00000
      3      -5.3414      2.00000
      4      -5.2002      2.00000
      5      -2.6829      2.00000
      6      -0.5676      2.00000
      7      -0.2395      2.00000
      8       0.3911      2.00000
      9       1.6313      2.00000
     10       2.5482      2.00000
     11       2.8210      2.00000
     12       3.3339      2.00000
     13       4.2214      2.00000
     14       4.3274      2.00000
     15       6.0601      2.00000
     16       7.6372      2.00000
     17      11.0773      0.00000
     18      13.9430      0.00000
     19      16.9001      0.00000
     20      17.1924      0.00000
     21      17.1979      0.00000
     22      17.2737      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4561      2.00000
      2      -6.8030      2.00000
      3      -5.5993      2.00000
      4      -3.4521      2.00000
      5      -3.1855      2.00000
      6      -1.1843      2.00000
      7      -0.1775      2.00000
      8       1.1394      2.00000
      9       2.3631      2.00000
     10       2.6643      2.00000
     11       2.7327      2.00000
     12       4.1434      2.00000
     13       5.4033      2.00000
     14       6.6008      2.00000
     15       7.3931      2.00000
     16       9.3657      2.00000
     17      10.4231      0.00000
     18      13.7320      0.00000
     19      14.3243      0.00000
     20      14.7594      0.00000
     21      15.7819      0.00000
     22      15.8556      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4686      2.00000
      2      -9.2587      2.00000
      3      -5.2987      2.00000
      4      -3.3491      2.00000
      5      -1.9113      2.00000
      6      -0.8283      2.00000
      7       0.7085      2.00000
      8       1.1954      2.00000
      9       1.5969      2.00000
     10       2.8084      2.00000
     11       2.8167      2.00000
     12       5.0685      2.00000
     13       5.0875      2.00000
     14       5.5136      2.00000
     15       5.8536      2.00000
     16       9.6255      2.00000
     17      11.1592      0.00000
     18      12.5045      0.00000
     19      12.9001      0.00000
     20      16.8784      0.00000
     21      17.2019      0.00000
     22      18.1305      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8680      2.00000
      2      -8.0356      2.00000
      3      -6.5176      2.00000
      4      -5.1336      2.00000
      5      -2.8240      2.00000
      6      -0.7151      2.00000
      7       0.8450      2.00000
      8       1.0043      2.00000
      9       1.5945      2.00000
     10       2.0961      2.00000
     11       2.5617      2.00000
     12       3.6774      2.00000
     13       4.6653      2.00000
     14       4.8763      2.00000
     15       7.0383      2.00000
     16       8.6066      2.00000
     17       9.9694      1.89773
     18      12.9911      0.00000
     19      13.7753      0.00000
     20      17.1643      0.00000
     21      18.3277      0.00000
     22      18.5115      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1974      2.00000
      2      -7.5494      2.00000
      3      -6.1364      2.00000
      4      -5.9647      2.00000
      5      -0.8515      2.00000
      6      -0.8405      2.00000
      7      -0.2658      2.00000
      8       1.1544      2.00000
      9       1.1680      2.00000
     10       1.2327      2.00000
     11       1.4325      2.00000
     12       4.3628      2.00000
     13       5.0746      2.00000
     14       6.3224      2.00000
     15       6.5415      2.00000
     16       7.9887      2.00000
     17       9.8106      1.99989
     18      14.4037      0.00000
     19      14.8708      0.00000
     20      16.3301      0.00000
     21      17.2925      0.00000
     22      17.8619      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5780      2.00000
      2      -9.1150      2.00000
      3      -5.5591      2.00000
      4      -2.7587      2.00000
      5      -1.6338      2.00000
      6      -0.0278      2.00000
      7       0.1045      2.00000
      8       0.2338      2.00000
      9       1.2252      2.00000
     10       3.0465      2.00000
     11       3.2728      2.00000
     12       4.0585      2.00000
     13       4.0689      2.00000
     14       5.4667      2.00000
     15       8.2678      2.00000
     16       8.8454      2.00000
     17       9.8888      1.99445
     18      15.0373      0.00000
     19      15.2714      0.00000
     20      16.4755      0.00000
     21      16.8570      0.00000
     22      17.0060      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7881      2.00000
      2      -8.7243      2.00000
      3      -4.4655      2.00000
      4      -3.8652      2.00000
      5      -2.8093      2.00000
      6      -1.5955      2.00000
      7      -0.5536      2.00000
      8       1.9718      2.00000
      9       2.4622      2.00000
     10       3.6792      2.00000
     11       4.1037      2.00000
     12       4.3848      2.00000
     13       4.7698      2.00000
     14       6.1076      2.00000
     15       6.9366      2.00000
     16       7.2193      2.00000
     17      11.4688      0.00000
     18      13.5169      0.00000
     19      14.8025      0.00000
     20      15.1505      0.00000
     21      16.3684      0.00000
     22      16.7109      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4025      2.00000
      2      -7.1202      2.00000
      3      -6.2888      2.00000
      4      -5.2708      2.00000
      5      -2.5028      2.00000
      6      -2.1273      2.00000
      7      -0.9167      2.00000
      8       1.9152      2.00000
      9       2.2987      2.00000
     10       2.6525      2.00000
     11       2.7639      2.00000
     12       4.1838      2.00000
     13       4.2653      2.00000
     14       5.3604      2.00000
     15       6.8210      2.00000
     16       8.3437      2.00000
     17      11.1424      0.00000
     18      13.1392      0.00000
     19      14.8850      0.00000
     20      15.7151      0.00000
     21      16.7496      0.00000
     22      16.9887      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1457      2.00000
      2      -7.6375      2.00000
      3      -6.9185      2.00000
      4      -4.4485      2.00000
      5      -2.1230      2.00000
      6      -0.5678      2.00000
      7      -0.4652      2.00000
      8       0.5253      2.00000
      9       0.5489      2.00000
     10       2.5295      2.00000
     11       2.7007      2.00000
     12       3.5601      2.00000
     13       5.1904      2.00000
     14       5.6115      2.00000
     15       5.7135      2.00000
     16      10.5701      0.00000
     17      11.1871      0.00000
     18      12.2547      0.00000
     19      14.3974      0.00000
     20      16.4042      0.00000
     21      16.7392      0.00000
     22      17.4388      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7128      2.00000
      2      -8.8950      2.00000
      3      -5.0272      2.00000
      4      -3.7615      2.00000
      5      -2.0821      2.00000
      6      -0.1997      2.00000
      7       0.3364      2.00000
      8       0.8717      2.00000
      9       1.3170      2.00000
     10       3.1243      2.00000
     11       3.4615      2.00000
     12       3.8407      2.00000
     13       4.6674      2.00000
     14       5.0707      2.00000
     15       7.6822      2.00000
     16       9.6620      2.00000
     17      11.2611      0.00000
     18      12.8947      0.00000
     19      14.8302      0.00000
     20      15.1325      0.00000
     21      16.1366      0.00000
     22      17.3684      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5134      2.00000
      2      -6.3208      2.00000
      3      -5.0237      2.00000
      4      -3.7860      2.00000
      5      -3.5933      2.00000
      6      -2.3167      2.00000
      7      -1.8616      2.00000
      8       2.2402      2.00000
      9       3.6074      2.00000
     10       3.7556      2.00000
     11       3.8607      2.00000
     12       4.3035      2.00000
     13       5.6326      2.00000
     14       6.1089      2.00000
     15       7.5005      2.00000
     16       8.2963      2.00000
     17       9.6745      2.00000
     18      13.5316      0.00000
     19      13.7527      0.00000
     20      14.5321      0.00000
     21      15.6770      0.00000
     22      16.5450      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0255      2.00000
      2      -7.0636      2.00000
      3      -4.9310      2.00000
      4      -4.0220      2.00000
      5      -3.3371      2.00000
      6      -3.1489      2.00000
      7      -0.5290      2.00000
      8       1.5597      2.00000
      9       2.4513      2.00000
     10       2.9297      2.00000
     11       3.1619      2.00000
     12       3.1977      2.00000
     13       3.4884      2.00000
     14       5.4648      2.00000
     15       6.9135      2.00000
     16       6.9270      2.00000
     17      10.9129      0.00000
     18      13.5220      0.00000
     19      16.4030      0.00000
     20      16.4702      0.00000
     21      16.5651      0.00000
     22      17.4664      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9728      2.00000
      2      -7.2596      2.00000
      3      -5.4432      2.00000
      4      -4.1946      2.00000
      5      -2.6692      2.00000
      6      -1.9567      2.00000
      7       0.4072      2.00000
      8       0.8607      2.00000
      9       0.9263      2.00000
     10       2.2942      2.00000
     11       2.7124      2.00000
     12       3.5275      2.00000
     13       4.5118      2.00000
     14       4.6963      2.00000
     15       5.1103      2.00000
     16       9.6799      2.00000
     17      11.9363      0.00000
     18      12.5657      0.00000
     19      14.5286      0.00000
     20      16.7109      0.00000
     21      16.9983      0.00000
     22      17.7288      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5014      2.00000
      2      -6.5228      2.00000
      3      -4.9963      2.00000
      4      -4.2747      2.00000
      5      -3.5379      2.00000
      6      -1.8798      2.00000
      7       0.5564      2.00000
      8       1.3016      2.00000
      9       2.5096      2.00000
     10       2.6178      2.00000
     11       2.8567      2.00000
     12       4.5384      2.00000
     13       5.6401      2.00000
     14       6.0960      2.00000
     15       7.1853      2.00000
     16      10.4303      0.00000
     17      11.0222      0.00000
     18      12.4250      0.00000
     19      13.3206      0.00000
     20      13.5237      0.00000
     21      16.2364      0.00000
     22      17.1515      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2376      2.00000
      2      -8.4842      2.00000
      3      -6.5957      2.00000
      4      -3.1421      2.00000
      5      -2.8158      2.00000
      6      -1.2842      2.00000
      7      -0.3642      2.00000
      8       1.5346      2.00000
      9       2.4218      2.00000
     10       3.2215      2.00000
     11       4.0302      2.00000
     12       4.2733      2.00000
     13       5.3686      2.00000
     14       6.1887      2.00000
     15       6.8836      2.00000
     16       7.5610      2.00000
     17      11.4378      0.00000
     18      12.1363      0.00000
     19      13.6165      0.00000
     20      17.1709      0.00000
     21      17.2526      0.00000
     22      17.8005      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7011      2.00000
      2      -7.1271      2.00000
      3      -6.2416      2.00000
      4      -6.1494      2.00000
      5      -1.7210      2.00000
      6      -1.4711      2.00000
      7      -1.0261      2.00000
      8       0.4179      2.00000
      9       0.4704      2.00000
     10       1.2827      2.00000
     11       1.9126      2.00000
     12       3.9497      2.00000
     13       5.8969      2.00000
     14       6.4919      2.00000
     15       8.4121      2.00000
     16       8.4683      2.00000
     17      12.4352      0.00000
     18      12.8836      0.00000
     19      14.8440      0.00000
     20      17.3412      0.00000
     21      17.4253      0.00000
     22      18.2808      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9058      2.00000
      2      -7.2499      2.00000
      3      -6.0555      2.00000
      4      -5.3924      2.00000
      5      -3.3062      2.00000
      6      -0.4158      2.00000
      7      -0.3118      2.00000
      8      -0.2351      2.00000
      9       0.5970      2.00000
     10       1.4665      2.00000
     11       2.4346      2.00000
     12       2.7330      2.00000
     13       5.1060      2.00000
     14       5.4463      2.00000
     15       9.2200      2.00000
     16      10.5252      0.00000
     17      12.7693      0.00000
     18      12.7899      0.00000
     19      15.3981      0.00000
     20      16.5391      0.00000
     21      16.7073      0.00000
     22      19.0079      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3183      2.00000
      2      -8.4674      2.00000
      3      -6.3382      2.00000
      4      -3.8701      2.00000
      5      -1.8601      2.00000
      6      -1.7417      2.00000
      7       0.6237      2.00000
      8       1.7185      2.00000
      9       2.5057      2.00000
     10       2.7764      2.00000
     11       3.2186      2.00000
     12       3.2524      2.00000
     13       5.0299      2.00000
     14       5.3146      2.00000
     15       6.8819      2.00000
     16      10.4951      0.00000
     17      11.6830      0.00000
     18      12.3571      0.00000
     19      14.6786      0.00000
     20      15.7211      0.00000
     21      16.1678      0.00000
     22      16.8749      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1604      2.00000
      2      -8.6040      2.00000
      3      -8.0361      2.00000
      4      -5.1478      2.00000
      5      -1.8002      2.00000
      6       0.4865      2.00000
      7       1.3337      2.00000
      8       1.6920      2.00000
      9       1.7540      2.00000
     10       3.0396      2.00000
     11       3.5300      2.00000
     12       5.0634      2.00000
     13       5.0940      2.00000
     14       5.6146      2.00000
     15       6.2894      2.00000
     16       7.9961      2.00000
     17      10.6852      0.00000
     18      11.3942      0.00000
     19      14.3479      0.00000
     20      16.6352      0.00000
     21      17.1573      0.00000
     22      18.0319      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6232      2.00000
      2      -7.5786      2.00000
      3      -6.7503      2.00000
      4      -5.3974      2.00000
      5      -3.7337      2.00000
      6      -3.2771      2.00000
      7      -1.4710      2.00000
      8      -0.5318      2.00000
      9       2.5586      2.00000
     10       3.0457      2.00000
     11       3.6609      2.00000
     12       5.3157      2.00000
     13       6.8674      2.00000
     14       7.0207      2.00000
     15       7.5226      2.00000
     16       9.0325      2.00000
     17       9.7618      2.00000
     18      12.9488      0.00000
     19      14.2417      0.00000
     20      16.1148      0.00000
     21      16.5377      0.00000
     22      17.0278      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9694      2.00000
      2      -7.2806      2.00000
      3      -7.0399      2.00000
      4      -5.0086      2.00000
      5      -3.0857      2.00000
      6      -2.8164      2.00000
      7      -1.8904      2.00000
      8      -1.4167      2.00000
      9       2.3781      2.00000
     10       3.6997      2.00000
     11       3.8316      2.00000
     12       4.3162      2.00000
     13       5.1696      2.00000
     14       6.8671      2.00000
     15       9.3165      2.00000
     16       9.9906      1.81774
     17      10.3336      0.00044
     18      12.7324      0.00000
     19      15.1057      0.00000
     20      15.1747      0.00000
     21      15.4209      0.00000
     22      17.8674      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3009      2.00000
      2      -8.4644      2.00000
      3      -8.1145      2.00000
      4      -4.9849      2.00000
      5      -1.3254      2.00000
      6       0.4782      2.00000
      7       1.4276      2.00000
      8       1.5690      2.00000
      9       2.1873      2.00000
     10       2.2398      2.00000
     11       3.6402      2.00000
     12       3.9868      2.00000
     13       4.1606      2.00000
     14       4.9774      2.00000
     15       7.2687      2.00000
     16       9.4377      2.00000
     17      10.5387      0.00000
     18      12.4932      0.00000
     19      15.3001      0.00000
     20      16.2618      0.00000
     21      16.5410      0.00000
     22      17.8322      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9405      2.00000
      2      -7.3059      2.00000
      3      -7.0026      2.00000
      4      -6.8358      2.00000
      5      -0.9502      2.00000
      6      -0.8593      2.00000
      7      -0.6410      2.00000
      8       3.0339      2.00000
      9       3.1489      2.00000
     10       3.4008      2.00000
     11       4.2358      2.00000
     12       5.2501      2.00000
     13       5.4308      2.00000
     14       5.6411      2.00000
     15       6.0160      2.00000
     16       6.0903      2.00000
     17      12.5255      0.00000
     18      12.9063      0.00000
     19      13.5394      0.00000
     20      15.2341      0.00000
     21      15.9153      0.00000
     22      16.5352      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6528      2.00000
      2      -6.2038      2.00000
      3      -5.7961      2.00000
      4      -5.7812      2.00000
      5      -3.9995      2.00000
      6      -3.6113      2.00000
      7      -2.5736      2.00000
      8      -0.6668      2.00000
      9       3.2994      2.00000
     10       3.3949      2.00000
     11       3.9474      2.00000
     12       5.2566      2.00000
     13       5.5403      2.00000
     14       7.1523      2.00000
     15       8.0229      2.00000
     16      10.1101      0.72127
     17      11.3006      0.00000
     18      13.3497      0.00000
     19      13.4090      0.00000
     20      14.4783      0.00000
     21      15.6616      0.00000
     22      16.4229      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3957      2.00000
      2      -7.0388      2.00000
      3      -6.2939      2.00000
      4      -5.4672      2.00000
      5      -3.1008      2.00000
      6      -2.4720      2.00000
      7      -2.2158      2.00000
      8      -1.8457      2.00000
      9       2.0611      2.00000
     10       3.7889      2.00000
     11       4.0018      2.00000
     12       4.6764      2.00000
     13       5.7055      2.00000
     14       6.8809      2.00000
     15       8.6577      2.00000
     16       9.6412      2.00000
     17      11.5225      0.00000
     18      13.6311      0.00000
     19      14.0952      0.00000
     20      14.2873      0.00000
     21      16.2530      0.00000
     22      16.3261      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8869      2.00000
      2      -7.4993      2.00000
      3      -7.0552      2.00000
      4      -6.8551      2.00000
      5      -0.7412      2.00000
      6       0.3675      2.00000
      7       0.5978      2.00000
      8       1.8547      2.00000
      9       2.0387      2.00000
     10       2.6944      2.00000
     11       3.4996      2.00000
     12       3.6351      2.00000
     13       4.5259      2.00000
     14       6.1640      2.00000
     15       8.0342      2.00000
     16       8.2303      2.00000
     17      10.2674      0.00986
     18      13.5048      0.00000
     19      14.2242      0.00000
     20      15.2269      0.00000
     21      16.0295      0.00000
     22      17.5065      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4971      2.00000
      2      -8.1377      2.00000
      3      -5.0589      2.00000
      4      -5.0230      2.00000
      5      -3.4149      2.00000
      6      -1.6974      2.00000
      7       0.6413      2.00000
      8       0.8853      2.00000
      9       3.2060      2.00000
     10       4.0076      2.00000
     11       4.0264      2.00000
     12       4.6425      2.00000
     13       5.3198      2.00000
     14       6.0191      2.00000
     15       6.6448      2.00000
     16       6.9497      2.00000
     17      12.6514      0.00000
     18      13.2604      0.00000
     19      14.6781      0.00000
     20      15.0975      0.00000
     21      15.7745      0.00000
     22      16.2164      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0513      2.00000
      2      -6.8172      2.00000
      3      -6.3099      2.00000
      4      -4.9431      2.00000
      5      -2.6810      2.00000
      6      -2.5180      2.00000
      7      -1.7222      2.00000
      8       0.9373      2.00000
      9       1.0958      2.00000
     10       1.6069      2.00000
     11       1.6633      2.00000
     12       4.7043      2.00000
     13       5.2265      2.00000
     14       7.4377      2.00000
     15       7.5444      2.00000
     16       9.4702      2.00000
     17      12.9178      0.00000
     18      14.4363      0.00000
     19      14.8049      0.00000
     20      14.9160      0.00000
     21      17.1706      0.00000
     22      17.5698      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0461      2.00000
      2      -6.7064      2.00000
      3      -6.6616      2.00000
      4      -4.4922      2.00000
      5      -3.8432      2.00000
      6      -1.0188      2.00000
      7      -0.5508      2.00000
      8      -0.1553      2.00000
      9       0.0352      2.00000
     10       2.3632      2.00000
     11       2.5949      2.00000
     12       3.2390      2.00000
     13       4.4457      2.00000
     14       6.0104      2.00000
     15       8.6242      2.00000
     16      11.8580      0.00000
     17      12.8170      0.00000
     18      13.4659      0.00000
     19      14.2570      0.00000
     20      14.7157      0.00000
     21      17.6355      0.00000
     22      18.0762      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5144      2.00000
      2      -8.0482      2.00000
      3      -5.4682      2.00000
      4      -5.1131      2.00000
      5      -3.3690      2.00000
      6       0.4040      2.00000
      7       0.6584      2.00000
      8       1.1949      2.00000
      9       1.7045      2.00000
     10       2.9013      2.00000
     11       3.6732      2.00000
     12       3.8952      2.00000
     13       4.8847      2.00000
     14       5.4866      2.00000
     15       7.1426      2.00000
     16       9.5394      2.00000
     17      12.1824      0.00000
     18      13.5704      0.00000
     19      14.1273      0.00000
     20      14.8236      0.00000
     21      15.6661      0.00000
     22      16.8738      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
  9.484  12.595   0.000  -0.001   0.001  -0.002   0.005  -0.002
 12.595  16.726   0.001  -0.002   0.001  -0.003   0.007  -0.002
  0.000   0.001  -3.710   0.000   0.001   7.267  -0.000  -0.001
 -0.001  -0.002   0.000  -3.709  -0.001  -0.000   7.268   0.003
  0.001   0.001   0.001  -0.001  -3.709  -0.001   0.003   7.266
 -0.002  -0.003   7.267  -0.000  -0.001 -16.332  -0.001   0.002
  0.005   0.007  -0.000   7.268   0.003  -0.001 -16.338  -0.005
 -0.002  -0.002  -0.001   0.003   7.266   0.002  -0.005 -16.332
 total augmentation occupancy for first ion, spin component:           1
  6.917  -2.983   0.097  -0.367   0.031   0.014  -0.052   0.005
 -2.983   1.402  -0.050   0.241  -0.029  -0.007   0.026  -0.003
  0.097  -0.050   1.653  -0.097  -0.014   0.141  -0.012  -0.004
 -0.367   0.241  -0.097   1.275   0.055  -0.012   0.088   0.017
  0.031  -0.029  -0.014   0.055   1.555  -0.004   0.017   0.130
  0.014  -0.007   0.141  -0.012  -0.004   0.014  -0.001  -0.001
 -0.052   0.026  -0.012   0.088   0.017  -0.001   0.008   0.002
  0.005  -0.003  -0.004   0.017   0.130  -0.001   0.002   0.013


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


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.0034: real time    0.0034
    FORNL :  cpu time    0.1684: real time    0.1684
    STRESS:  cpu time    0.3787: real time    0.3788
    FORCOR:  cpu time    0.0379: real time    0.0379
    FORHAR:  cpu time    0.0093: real time    0.0093
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -403.67583  -356.85539  -609.66694   -28.73544   -43.32351    93.49343
  Hartree    46.97139    53.53315     3.94433    -6.82821    -5.80579    19.33038
  E(xc)    -119.96284  -119.88619  -120.45053    -0.13288     0.02016     0.49432
  Local    -108.02043  -153.65552   126.27483    32.70000    43.80344  -104.84995
  n-local   -22.66141   -24.06312   -22.95681    -0.83645     0.38627     2.06693
  augment    -2.58836    -2.61970    -2.59180     0.02312     0.01264    -0.03972
  Kinetic   493.28969   496.36980   520.44765     5.63607     3.78217   -33.78932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.65788     3.81292     5.99063     1.82620    -1.12460   -23.29393
  in kB    -191.37172   128.96795   202.62671    61.76938   -38.03846  -787.89182
  external pressure =       46.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.408E+01 0.572E+01 -.217E+02   -.461E+01 -.666E+01 0.232E+02   0.743E+00 -.492E+00 -.189E+01   -.301E-03 0.864E-04 -.289E-03
   -.408E+01 -.572E+01 0.217E+02   0.461E+01 0.666E+01 -.232E+02   -.743E+00 0.492E+00 0.189E+01   0.301E-03 -.864E-04 0.289E-03
   0.408E+01 0.572E+01 -.217E+02   -.461E+01 -.666E+01 0.232E+02   0.743E+00 -.492E+00 -.189E+01   -.301E-03 0.864E-04 -.289E-03
   -.408E+01 -.572E+01 0.217E+02   0.461E+01 0.666E+01 -.232E+02   -.743E+00 0.492E+00 0.189E+01   0.301E-03 -.864E-04 0.289E-03
   0.408E+01 0.572E+01 -.217E+02   -.461E+01 -.666E+01 0.232E+02   0.743E+00 -.492E+00 -.189E+01   -.301E-03 0.864E-04 -.289E-03
   -.408E+01 -.572E+01 0.217E+02   0.461E+01 0.666E+01 -.232E+02   -.743E+00 0.492E+00 0.189E+01   0.301E-03 -.864E-04 0.289E-03
   0.408E+01 0.572E+01 -.217E+02   -.461E+01 -.666E+01 0.232E+02   0.743E+00 -.492E+00 -.189E+01   -.301E-03 0.864E-04 -.289E-03
   -.408E+01 -.572E+01 0.217E+02   0.461E+01 0.666E+01 -.232E+02   -.743E+00 0.492E+00 0.189E+01   0.301E-03 -.864E-04 0.289E-03
 -----------------------------------------------------------------------------------------------
   -.202E-12 0.713E-12 0.422E-13   -.302E-13 0.178E-14 -.711E-14   0.333E-15 -.111E-15 0.111E-14   -.958E-15 0.374E-13 0.533E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79264     -1.96489     -1.01018         0.212517     -1.436134     -0.363807
      2.19821     -2.56328     -0.97157        -0.212517      1.436134      0.363807
      2.07390     -0.57237      1.33286         0.212517     -1.436134     -0.363807
      3.47946     -1.17076      1.37148        -0.212517      1.436134      0.363807
      1.62634      0.32013     -1.13519         0.212517     -1.436134     -0.363807
      3.03191     -0.27826     -1.09658        -0.212517      1.436134      0.363807
      3.25796     -1.56963     -0.47206         0.212517     -1.436134     -0.363807
      4.66352     -2.16802     -0.43345        -0.212517      1.436134      0.363807
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.78452803 eV

  energy  without entropy=      -65.78026888  energy(sigma->0) =      -65.78239845
 
 d Force = 0.3755062E-03[ 0.370E-03, 0.381E-03]  d Energy = 0.3763388E-03-0.833E-06
 d Force =-0.5514529E-01[-0.552E-01,-0.551E-01]  d Ewald  =-0.5514531E-01 0.171E-07


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


    POTLOK:  cpu time    0.0634: real time    0.0635


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000376  1 .order   -0.000376   -0.000381   -0.000370
  (g-gl).g = 0.924E+00      g.g   = 0.854E+00  gl.gl    = 0.212E-01
 g(Force)  = 0.854E+00   g(Stress)= 0.000E+00 ortho     = 0.280E-04
 gamma     =  43.55159
 trial     =   0.00045
 opt step  =   0.00178  (harmonic =   0.01667) maximal distance =0.00124112
 next E    =   -65.791278   (d E  =  -0.00713)


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


    WAVPRE:  cpu time    0.0086: real time    0.0086
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0305: real time    0.0305
     LOOP+:  cpu time    2.7406: real time    2.7429


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


    POTLOK:  cpu time    0.0391: real time    0.0391
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.7200: real time    0.7207
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8238: real time    0.8245

 eigenvalue-minimisations  :  1468
 total energy-change (2. order) :-0.1056915E-02  (-0.1796370E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6885703 magnetization 

 Broyden mixing:
  rms(total) = 0.24860E-02    rms(broyden)= 0.24851E-02
  rms(prec ) = 0.48039E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.03033845
  -Hartree energ DENC   =      -104.51769774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.29449173
  PAW double counting   =      2810.53675237    -2815.81738709
  entropy T*S    EENTRO =        -0.00381528
  eigenvalues    EBANDS =        14.56019882
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78558542 eV

  energy without entropy =      -65.78177015  energy(sigma->0) =      -65.78367779


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6359: real time    0.6359
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7211: real time    0.7211

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1491539E-04  (-0.2599881E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6886497 magnetization 

 Broyden mixing:
  rms(total) = 0.16475E-02    rms(broyden)= 0.16474E-02
  rms(prec ) = 0.30830E-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 =       110.98990814
  Ewald energy   TEWEN  =     -1370.03033845
  -Hartree energ DENC   =      -104.52618853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.29515744
  PAW double counting   =      2811.19217511    -2816.47320566
  entropy T*S    EENTRO =        -0.00381954
  eigenvalues    EBANDS =        14.56840909
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78560034 eV

  energy without entropy =      -65.78178080  energy(sigma->0) =      -65.78369057


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0388
    SETDIJ:  cpu time    0.0046: real time    0.0046
     EDDAV:  cpu time    0.5972: real time    0.5972
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6950: real time    0.6950

 eigenvalue-minimisations  :  1612
 total energy-change (2. order) : 0.5086984E-05  (-0.1769035E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6886217 magnetization 

 Broyden mixing:
  rms(total) = 0.23026E-03    rms(broyden)= 0.23023E-03
  rms(prec ) = 0.40543E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6025
  1.0390  2.1659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.03033845
  -Hartree energ DENC   =      -104.53908456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.29616919
  PAW double counting   =      2812.65168417    -2817.93336586
  entropy T*S    EENTRO =        -0.00382523
  eigenvalues    EBANDS =        14.58095527
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78559525 eV

  energy without entropy =      -65.78177002  energy(sigma->0) =      -65.78368264


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6059: real time    0.6068
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6376: real time    0.6384

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1656435E-06  (-0.2403123E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6886217 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1370.03033845
  -Hartree energ DENC   =      -104.53781207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.29607431
  PAW double counting   =      2812.68597961    -2817.96761113
  entropy T*S    EENTRO =        -0.00382462
  eigenvalues    EBANDS =        14.57972672
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78559542 eV

  energy without entropy =      -65.78177080  energy(sigma->0) =      -65.78368311


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2469       2 -46.2469       3 -46.2469       4 -46.2469       5 -46.2469
       6 -46.2469       7 -46.2469       8 -46.2469
 
 
 
 E-fermi :  10.0842     XC(G=0): -13.1339     alpha+bet :-16.9267

 Fermi energy:        10.0842469649

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4089      2.00000
      2      -7.0233      2.00000
      3      -5.5229      2.00000
      4      -3.4843      2.00000
      5      -2.8357      2.00000
      6      -1.4966      2.00000
      7      -0.8464      2.00000
      8       1.0054      2.00000
      9       2.3797      2.00000
     10       3.1199      2.00000
     11       4.5242      2.00000
     12       4.9566      2.00000
     13       4.9650      2.00000
     14       5.4986      2.00000
     15       7.1854      2.00000
     16       9.5488      2.00000
     17      10.0241      1.60502
     18      12.5108      0.00000
     19      12.8299      0.00000
     20      14.9703      0.00000
     21      16.3159      0.00000
     22      16.6021      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8519      2.00000
      2      -7.1506      2.00000
      3      -6.0856      2.00000
      4      -4.4740      2.00000
      5      -2.3796      2.00000
      6      -1.4392      2.00000
      7      -0.0937      2.00000
      8       0.9099      2.00000
      9       1.5008      2.00000
     10       2.1755      2.00000
     11       3.2818      2.00000
     12       3.8520      2.00000
     13       4.7084      2.00000
     14       4.9591      2.00000
     15       5.1245      2.00000
     16       6.8828      2.00000
     17      12.0468      0.00000
     18      12.2394      0.00000
     19      15.1874      0.00000
     20      17.5320      0.00000
     21      17.5717      0.00000
     22      18.9408      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9915      2.00000
      2      -6.9604      2.00000
      3      -5.3453      2.00000
      4      -5.2060      2.00000
      5      -2.6816      2.00000
      6      -0.5653      2.00000
      7      -0.2497      2.00000
      8       0.3928      2.00000
      9       1.6296      2.00000
     10       2.5395      2.00000
     11       2.8133      2.00000
     12       3.3193      2.00000
     13       4.2237      2.00000
     14       4.3275      2.00000
     15       6.0661      2.00000
     16       7.6377      2.00000
     17      11.0759      0.00000
     18      13.9573      0.00000
     19      16.8908      0.00000
     20      17.1798      0.00000
     21      17.2040      0.00000
     22      17.2685      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4578      2.00000
      2      -6.8068      2.00000
      3      -5.6032      2.00000
      4      -3.4581      2.00000
      5      -3.1839      2.00000
      6      -1.1892      2.00000
      7      -0.1834      2.00000
      8       1.1364      2.00000
      9       2.3696      2.00000
     10       2.6527      2.00000
     11       2.7375      2.00000
     12       4.1393      2.00000
     13       5.3994      2.00000
     14       6.5863      2.00000
     15       7.3978      2.00000
     16       9.3640      2.00000
     17      10.4153      0.00000
     18      13.7509      0.00000
     19      14.3074      0.00000
     20      14.7526      0.00000
     21      15.7776      0.00000
     22      15.8736      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4704      2.00000
      2      -9.2610      2.00000
      3      -5.3016      2.00000
      4      -3.3528      2.00000
      5      -1.9203      2.00000
      6      -0.8393      2.00000
      7       0.7093      2.00000
      8       1.1963      2.00000
      9       1.5984      2.00000
     10       2.8081      2.00000
     11       2.8194      2.00000
     12       5.0770      2.00000
     13       5.0872      2.00000
     14       5.5018      2.00000
     15       5.8375      2.00000
     16       9.6288      2.00000
     17      11.1577      0.00000
     18      12.5041      0.00000
     19      12.8796      0.00000
     20      16.8705      0.00000
     21      17.2007      0.00000
     22      18.1281      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8700      2.00000
      2      -8.0386      2.00000
      3      -6.5205      2.00000
      4      -5.1346      2.00000
      5      -2.8319      2.00000
      6      -0.7225      2.00000
      7       0.8474      2.00000
      8       0.9994      2.00000
      9       1.5936      2.00000
     10       2.0970      2.00000
     11       2.5627      2.00000
     12       3.6649      2.00000
     13       4.6629      2.00000
     14       4.8634      2.00000
     15       7.0491      2.00000
     16       8.6248      2.00000
     17       9.9524      1.93775
     18      12.9758      0.00000
     19      13.7857      0.00000
     20      17.1582      0.00000
     21      18.3379      0.00000
     22      18.5092      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1996      2.00000
      2      -7.5516      2.00000
      3      -6.1414      2.00000
      4      -5.9677      2.00000
      5      -0.8457      2.00000
      6      -0.8434      2.00000
      7      -0.2661      2.00000
      8       1.1485      2.00000
      9       1.1591      2.00000
     10       1.2223      2.00000
     11       1.4264      2.00000
     12       4.3568      2.00000
     13       5.0682      2.00000
     14       6.3224      2.00000
     15       6.5543      2.00000
     16       7.9958      2.00000
     17       9.7963      1.99995
     18      14.4172      0.00000
     19      14.8640      0.00000
     20      16.3302      0.00000
     21      17.2917      0.00000
     22      17.8584      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5798      2.00000
      2      -9.1170      2.00000
      3      -5.5636      2.00000
      4      -2.7673      2.00000
      5      -1.6326      2.00000
      6      -0.0323      2.00000
      7       0.0972      2.00000
      8       0.2345      2.00000
      9       1.2278      2.00000
     10       3.0458      2.00000
     11       3.2600      2.00000
     12       4.0659      2.00000
     13       4.0684      2.00000
     14       5.4513      2.00000
     15       8.2712      2.00000
     16       8.8460      2.00000
     17       9.8799      1.99615
     18      15.0427      0.00000
     19      15.2557      0.00000
     20      16.4748      0.00000
     21      16.8462      0.00000
     22      17.0207      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7899      2.00000
      2      -8.7265      2.00000
      3      -4.4682      2.00000
      4      -3.8669      2.00000
      5      -2.8189      2.00000
      6      -1.6046      2.00000
      7      -0.5539      2.00000
      8       1.9695      2.00000
      9       2.4696      2.00000
     10       3.6747      2.00000
     11       4.1046      2.00000
     12       4.3933      2.00000
     13       4.7559      2.00000
     14       6.1057      2.00000
     15       6.9226      2.00000
     16       7.2244      2.00000
     17      11.4580      0.00000
     18      13.5055      0.00000
     19      14.7960      0.00000
     20      15.1462      0.00000
     21      16.3678      0.00000
     22      16.7119      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4048      2.00000
      2      -7.1229      2.00000
      3      -6.2906      2.00000
      4      -5.2742      2.00000
      5      -2.5089      2.00000
      6      -2.1342      2.00000
      7      -0.9176      2.00000
      8       1.9170      2.00000
      9       2.3019      2.00000
     10       2.6466      2.00000
     11       2.7533      2.00000
     12       4.1799      2.00000
     13       4.2617      2.00000
     14       5.3664      2.00000
     15       6.8098      2.00000
     16       8.3585      2.00000
     17      11.1269      0.00000
     18      13.1323      0.00000
     19      14.8913      0.00000
     20      15.7277      0.00000
     21      16.7395      0.00000
     22      16.9925      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1476      2.00000
      2      -7.6402      2.00000
      3      -6.9224      2.00000
      4      -4.4537      2.00000
      5      -2.1213      2.00000
      6      -0.5705      2.00000
      7      -0.4609      2.00000
      8       0.5196      2.00000
      9       0.5394      2.00000
     10       2.5214      2.00000
     11       2.6922      2.00000
     12       3.5523      2.00000
     13       5.1936      2.00000
     14       5.6210      2.00000
     15       5.7089      2.00000
     16      10.5763      0.00000
     17      11.1737      0.00000
     18      12.2524      0.00000
     19      14.4039      0.00000
     20      16.4094      0.00000
     21      16.7308      0.00000
     22      17.4440      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7145      2.00000
      2      -8.8973      2.00000
      3      -5.0325      2.00000
      4      -3.7667      2.00000
      5      -2.0847      2.00000
      6      -0.1993      2.00000
      7       0.3440      2.00000
      8       0.8658      2.00000
      9       1.3038      2.00000
     10       3.1255      2.00000
     11       3.4633      2.00000
     12       3.8273      2.00000
     13       4.6514      2.00000
     14       5.0820      2.00000
     15       7.6858      2.00000
     16       9.6610      2.00000
     17      11.2415      0.00000
     18      12.8941      0.00000
     19      14.8205      0.00000
     20      15.1424      0.00000
     21      16.1329      0.00000
     22      17.3792      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5151      2.00000
      2      -6.3258      2.00000
      3      -5.0264      2.00000
      4      -3.7834      2.00000
      5      -3.5953      2.00000
      6      -2.3246      2.00000
      7      -1.8719      2.00000
      8       2.2362      2.00000
      9       3.6102      2.00000
     10       3.7657      2.00000
     11       3.8621      2.00000
     12       4.2905      2.00000
     13       5.6371      2.00000
     14       6.1093      2.00000
     15       7.4858      2.00000
     16       8.2900      2.00000
     17       9.6701      2.00000
     18      13.5264      0.00000
     19      13.7326      0.00000
     20      14.5408      0.00000
     21      15.6759      0.00000
     22      16.5577      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0275      2.00000
      2      -7.0658      2.00000
      3      -4.9386      2.00000
      4      -4.0208      2.00000
      5      -3.3486      2.00000
      6      -3.1445      2.00000
      7      -0.5373      2.00000
      8       1.5567      2.00000
      9       2.4484      2.00000
     10       2.9264      2.00000
     11       3.1567      2.00000
     12       3.2036      2.00000
     13       3.4894      2.00000
     14       5.4572      2.00000
     15       6.9187      2.00000
     16       6.9205      2.00000
     17      10.9122      0.00000
     18      13.5262      0.00000
     19      16.3969      0.00000
     20      16.4621      0.00000
     21      16.5528      0.00000
     22      17.4746      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9746      2.00000
      2      -7.2628      2.00000
      3      -5.4478      2.00000
      4      -4.2020      2.00000
      5      -2.6677      2.00000
      6      -1.9533      2.00000
      7       0.3978      2.00000
      8       0.8528      2.00000
      9       0.9293      2.00000
     10       2.2853      2.00000
     11       2.7165      2.00000
     12       3.5155      2.00000
     13       4.5104      2.00000
     14       4.6904      2.00000
     15       5.1151      2.00000
     16       9.6785      2.00000
     17      11.9407      0.00000
     18      12.5747      0.00000
     19      14.5166      0.00000
     20      16.7015      0.00000
     21      17.0070      0.00000
     22      17.7209      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5030      2.00000
      2      -6.5273      2.00000
      3      -5.0002      2.00000
      4      -4.2806      2.00000
      5      -3.5355      2.00000
      6      -1.8842      2.00000
      7       0.5592      2.00000
      8       1.2945      2.00000
      9       2.5098      2.00000
     10       2.6126      2.00000
     11       2.8449      2.00000
     12       4.5468      2.00000
     13       5.6380      2.00000
     14       6.0813      2.00000
     15       7.1901      2.00000
     16      10.4318      0.00000
     17      11.0087      0.00000
     18      12.4061      0.00000
     19      13.3134      0.00000
     20      13.5490      0.00000
     21      16.2430      0.00000
     22      17.1457      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2394      2.00000
      2      -8.4864      2.00000
      3      -6.5997      2.00000
      4      -3.1521      2.00000
      5      -2.8125      2.00000
      6      -1.2823      2.00000
      7      -0.3715      2.00000
      8       1.5198      2.00000
      9       2.4259      2.00000
     10       3.2228      2.00000
     11       4.0282      2.00000
     12       4.2595      2.00000
     13       5.3770      2.00000
     14       6.1717      2.00000
     15       6.8945      2.00000
     16       7.5684      2.00000
     17      11.4338      0.00000
     18      12.1308      0.00000
     19      13.5991      0.00000
     20      17.1660      0.00000
     21      17.2713      0.00000
     22      17.8091      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7035      2.00000
      2      -7.1289      2.00000
      3      -6.2470      2.00000
      4      -6.1512      2.00000
      5      -1.7321      2.00000
      6      -1.4811      2.00000
      7      -1.0203      2.00000
      8       0.4176      2.00000
      9       0.4719      2.00000
     10       1.2805      2.00000
     11       1.9106      2.00000
     12       3.9570      2.00000
     13       5.8808      2.00000
     14       6.4738      2.00000
     15       8.4204      2.00000
     16       8.4794      2.00000
     17      12.4330      0.00000
     18      12.8805      0.00000
     19      14.8285      0.00000
     20      17.3372      0.00000
     21      17.4257      0.00000
     22      18.2729      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9078      2.00000
      2      -7.2537      2.00000
      3      -6.0598      2.00000
      4      -5.3931      2.00000
      5      -3.3139      2.00000
      6      -0.4160      2.00000
      7      -0.3158      2.00000
      8      -0.2311      2.00000
      9       0.5852      2.00000
     10       1.4735      2.00000
     11       2.4360      2.00000
     12       2.7320      2.00000
     13       5.0897      2.00000
     14       5.4318      2.00000
     15       9.2287      2.00000
     16      10.5363      0.00000
     17      12.7687      0.00000
     18      12.7846      0.00000
     19      15.3885      0.00000
     20      16.5307      0.00000
     21      16.7168      0.00000
     22      18.9994      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3202      2.00000
      2      -8.4699      2.00000
      3      -6.3415      2.00000
      4      -3.8797      2.00000
      5      -1.8583      2.00000
      6      -1.7359      2.00000
      7       0.6124      2.00000
      8       1.7226      2.00000
      9       2.4948      2.00000
     10       2.7677      2.00000
     11       3.2232      2.00000
     12       3.2418      2.00000
     13       5.0238      2.00000
     14       5.3105      2.00000
     15       6.8875      2.00000
     16      10.5114      0.00000
     17      11.6828      0.00000
     18      12.3424      0.00000
     19      14.6680      0.00000
     20      15.7366      0.00000
     21      16.1601      0.00000
     22      16.8715      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1625      2.00000
      2      -8.6066      2.00000
      3      -8.0383      2.00000
      4      -5.1509      2.00000
      5      -1.8055      2.00000
      6       0.4777      2.00000
      7       1.3263      2.00000
      8       1.6933      2.00000
      9       1.7527      2.00000
     10       3.0436      2.00000
     11       3.5255      2.00000
     12       5.0484      2.00000
     13       5.0772      2.00000
     14       5.6245      2.00000
     15       6.2977      2.00000
     16       8.0135      2.00000
     17      10.6703      0.00000
     18      11.3895      0.00000
     19      14.3331      0.00000
     20      16.6244      0.00000
     21      17.1601      0.00000
     22      18.0422      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6270      2.00000
      2      -7.5813      2.00000
      3      -6.7516      2.00000
      4      -5.3980      2.00000
      5      -3.7419      2.00000
      6      -3.2841      2.00000
      7      -1.4671      2.00000
      8      -0.5328      2.00000
      9       2.5527      2.00000
     10       3.0388      2.00000
     11       3.6632      2.00000
     12       5.3054      2.00000
     13       6.8815      2.00000
     14       7.0040      2.00000
     15       7.5304      2.00000
     16       9.0149      2.00000
     17       9.7745      1.99999
     18      12.9501      0.00000
     19      14.2263      0.00000
     20      16.1018      0.00000
     21      16.5375      0.00000
     22      17.0367      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9716      2.00000
      2      -7.2850      2.00000
      3      -7.0415      2.00000
      4      -5.0148      2.00000
      5      -3.0917      2.00000
      6      -2.8139      2.00000
      7      -1.8858      2.00000
      8      -1.4233      2.00000
      9       2.3715      2.00000
     10       3.6924      2.00000
     11       3.8271      2.00000
     12       4.3139      2.00000
     13       5.1700      2.00000
     14       6.8566      2.00000
     15       9.3260      2.00000
     16       9.9818      1.85262
     17      10.3420      0.00027
     18      12.7329      0.00000
     19      15.1079      0.00000
     20      15.1691      0.00000
     21      15.4058      0.00000
     22      17.8677      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3030      2.00000
      2      -8.4666      2.00000
      3      -8.1173      2.00000
      4      -4.9895      2.00000
      5      -1.3248      2.00000
      6       0.4762      2.00000
      7       1.4228      2.00000
      8       1.5725      2.00000
      9       2.1742      2.00000
     10       2.2301      2.00000
     11       3.6277      2.00000
     12       3.9759      2.00000
     13       4.1703      2.00000
     14       4.9788      2.00000
     15       7.2733      2.00000
     16       9.4512      2.00000
     17      10.5328      0.00000
     18      12.4825      0.00000
     19      15.2882      0.00000
     20      16.2577      0.00000
     21      16.5532      0.00000
     22      17.8214      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9426      2.00000
      2      -7.3087      2.00000
      3      -7.0051      2.00000
      4      -6.8383      2.00000
      5      -0.9510      2.00000
      6      -0.8658      2.00000
      7      -0.6489      2.00000
      8       3.0279      2.00000
      9       3.1502      2.00000
     10       3.3938      2.00000
     11       4.2221      2.00000
     12       5.2570      2.00000
     13       5.4335      2.00000
     14       5.6488      2.00000
     15       6.0272      2.00000
     16       6.0752      2.00000
     17      12.5152      0.00000
     18      12.9011      0.00000
     19      13.5309      0.00000
     20      15.2266      0.00000
     21      15.9109      0.00000
     22      16.5420      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6557      2.00000
      2      -6.2040      2.00000
      3      -5.7973      2.00000
      4      -5.7856      2.00000
      5      -4.0072      2.00000
      6      -3.6190      2.00000
      7      -2.5732      2.00000
      8      -0.6640      2.00000
      9       3.2928      2.00000
     10       3.3877      2.00000
     11       3.9549      2.00000
     12       5.2425      2.00000
     13       5.5409      2.00000
     14       7.1604      2.00000
     15       8.0081      2.00000
     16      10.1225      0.58849
     17      11.2938      0.00000
     18      13.3403      0.00000
     19      13.4122      0.00000
     20      14.4642      0.00000
     21      15.6571      0.00000
     22      16.4232      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.3974      2.00000
      2      -7.0437      2.00000
      3      -6.2961      2.00000
      4      -5.4720      2.00000
      5      -3.1062      2.00000
      6      -2.4705      2.00000
      7      -2.2108      2.00000
      8      -1.8519      2.00000
      9       2.0548      2.00000
     10       3.7793      2.00000
     11       3.9939      2.00000
     12       4.6755      2.00000
     13       5.7148      2.00000
     14       6.8682      2.00000
     15       8.6667      2.00000
     16       9.6277      2.00000
     17      11.5312      0.00000
     18      13.6263      0.00000
     19      14.0923      0.00000
     20      14.2783      0.00000
     21      16.2574      0.00000
     22      16.3310      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8888      2.00000
      2      -7.5019      2.00000
      3      -7.0587      2.00000
      4      -6.8580      2.00000
      5      -0.7417      2.00000
      6       0.3663      2.00000
      7       0.6019      2.00000
      8       1.8428      2.00000
      9       2.0322      2.00000
     10       2.6809      2.00000
     11       3.4957      2.00000
     12       3.6277      2.00000
     13       4.5185      2.00000
     14       6.1811      2.00000
     15       8.0433      2.00000
     16       8.2345      2.00000
     17      10.2491      0.01975
     18      13.4975      0.00000
     19      14.2179      0.00000
     20      15.2274      0.00000
     21      16.0256      0.00000
     22      17.5051      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4990      2.00000
      2      -8.1400      2.00000
      3      -5.0674      2.00000
      4      -5.0261      2.00000
      5      -3.4094      2.00000
      6      -1.7029      2.00000
      7       0.6306      2.00000
      8       0.8801      2.00000
      9       3.2109      2.00000
     10       4.0035      2.00000
     11       4.0130      2.00000
     12       4.6420      2.00000
     13       5.3272      2.00000
     14       6.0143      2.00000
     15       6.6572      2.00000
     16       6.9416      2.00000
     17      12.6456      0.00000
     18      13.2409      0.00000
     19      14.6736      0.00000
     20      15.0944      0.00000
     21      15.7818      0.00000
     22      16.2114      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0538      2.00000
      2      -6.8191      2.00000
      3      -6.3112      2.00000
      4      -4.9510      2.00000
      5      -2.6893      2.00000
      6      -2.5140      2.00000
      7      -1.7319      2.00000
      8       0.9436      2.00000
      9       1.0978      2.00000
     10       1.6030      2.00000
     11       1.6612      2.00000
     12       4.7065      2.00000
     13       5.2109      2.00000
     14       7.4469      2.00000
     15       7.5258      2.00000
     16       9.4805      2.00000
     17      12.9117      0.00000
     18      14.4329      0.00000
     19      14.7937      0.00000
     20      14.9126      0.00000
     21      17.1756      0.00000
     22      17.5653      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0479      2.00000
      2      -6.7109      2.00000
      3      -6.6653      2.00000
      4      -4.4895      2.00000
      5      -3.8541      2.00000
      6      -1.0143      2.00000
      7      -0.5548      2.00000
      8      -0.1554      2.00000
      9       0.0261      2.00000
     10       2.3702      2.00000
     11       2.5970      2.00000
     12       3.2349      2.00000
     13       4.4309      2.00000
     14       5.9931      2.00000
     15       8.6330      2.00000
     16      11.8761      0.00000
     17      12.8042      0.00000
     18      13.4590      0.00000
     19      14.2581      0.00000
     20      14.7065      0.00000
     21      17.6470      0.00000
     22      18.0660      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5162      2.00000
      2      -8.0507      2.00000
      3      -5.4734      2.00000
      4      -5.1198      2.00000
      5      -3.3647      2.00000
      6       0.4091      2.00000
      7       0.6475      2.00000
      8       1.1987      2.00000
      9       1.6998      2.00000
     10       2.8865      2.00000
     11       3.6596      2.00000
     12       3.8866      2.00000
     13       4.8829      2.00000
     14       5.4949      2.00000
     15       7.1496      2.00000
     16       9.5448      2.00000
     17      12.1682      0.00000
     18      13.5713      0.00000
     19      14.1244      0.00000
     20      14.8164      0.00000
     21      15.6581      0.00000
     22      16.8937      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
  9.484  12.595   0.000  -0.001   0.001  -0.002   0.005  -0.002
 12.595  16.726   0.001  -0.002   0.001  -0.003   0.007  -0.002
  0.000   0.001  -3.710   0.000   0.001   7.267  -0.000  -0.001
 -0.001  -0.002   0.000  -3.709  -0.001  -0.000   7.268   0.003
  0.001   0.001   0.001  -0.001  -3.709  -0.001   0.003   7.266
 -0.002  -0.003   7.267  -0.000  -0.001 -16.332  -0.001   0.002
  0.005   0.007  -0.000   7.268   0.003  -0.001 -16.338  -0.005
 -0.002  -0.002  -0.001   0.003   7.266   0.002  -0.005 -16.332
 total augmentation occupancy for first ion, spin component:           1
  6.922  -2.986   0.098  -0.368   0.029   0.014  -0.053   0.005
 -2.986   1.403  -0.051   0.241  -0.028  -0.007   0.026  -0.003
  0.098  -0.051   1.654  -0.098  -0.013   0.141  -0.012  -0.004
 -0.368   0.241  -0.098   1.275   0.055  -0.012   0.088   0.017
  0.029  -0.028  -0.013   0.055   1.555  -0.004   0.017   0.130
  0.014  -0.007   0.141  -0.012  -0.004   0.014  -0.001  -0.001
 -0.053   0.026  -0.012   0.088   0.017  -0.001   0.008   0.002
  0.005  -0.003  -0.004   0.017   0.130  -0.001   0.002   0.013


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


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.0033: real time    0.0033
    FORNL :  cpu time    0.1665: real time    0.1665
    STRESS:  cpu time    0.3745: real time    0.3746
    FORCOR:  cpu time    0.0395: real time    0.0395
    FORHAR:  cpu time    0.0097: real time    0.0097
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -403.81712  -355.69561  -610.51940   -28.23516   -43.68832    93.62808
  Hartree    46.99683    53.74949     3.79064    -6.74191    -5.86964    19.34107
  E(xc)    -119.96954  -119.88964  -120.46103    -0.13172     0.01891     0.49357
  Local    -107.94738  -154.85589   127.19698    32.17814    44.17975  -104.95487
  n-local   -22.66104   -24.06696   -22.99423    -0.84084     0.38353     2.05535
  augment    -2.58977    -2.62239    -2.59295     0.02290     0.01298    -0.03981
  Kinetic   493.25703   496.18441   520.81328     5.58922     3.85098   -33.70030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.74108     3.79332     6.22320     1.84063    -1.11180   -23.17691
  in kB    -194.18574   128.30498   210.49298    62.25725   -37.60532  -783.93386
  external pressure =       48.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.392E+01 0.579E+01 -.218E+02   -.444E+01 -.675E+01 0.233E+02   0.748E+00 -.504E+00 -.190E+01   -.325E-03 0.119E-03 -.253E-03
   -.392E+01 -.579E+01 0.218E+02   0.444E+01 0.675E+01 -.233E+02   -.748E+00 0.504E+00 0.190E+01   0.325E-03 -.119E-03 0.253E-03
   0.392E+01 0.579E+01 -.218E+02   -.444E+01 -.675E+01 0.233E+02   0.748E+00 -.504E+00 -.190E+01   -.325E-03 0.119E-03 -.253E-03
   -.392E+01 -.579E+01 0.218E+02   0.444E+01 0.675E+01 -.233E+02   -.748E+00 0.504E+00 0.190E+01   0.325E-03 -.119E-03 0.253E-03
   0.392E+01 0.579E+01 -.218E+02   -.444E+01 -.675E+01 0.233E+02   0.748E+00 -.504E+00 -.190E+01   -.325E-03 0.119E-03 -.253E-03
   -.392E+01 -.579E+01 0.218E+02   0.444E+01 0.675E+01 -.233E+02   -.748E+00 0.504E+00 0.190E+01   0.325E-03 -.119E-03 0.253E-03
   0.392E+01 0.579E+01 -.218E+02   -.444E+01 -.675E+01 0.233E+02   0.748E+00 -.504E+00 -.190E+01   -.325E-03 0.119E-03 -.253E-03
   -.392E+01 -.579E+01 0.218E+02   0.444E+01 0.675E+01 -.233E+02   -.748E+00 0.504E+00 0.190E+01   0.325E-03 -.119E-03 0.253E-03
 -----------------------------------------------------------------------------------------------
   -.396E-12 0.230E-11 0.247E-11   -.302E-13 0.533E-14 0.711E-14   0.333E-15 -.111E-15 0.133E-14   -.367E-14 -.215E-13 -.453E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79231     -1.96480     -1.01111         0.230376     -1.464128     -0.360081
      2.19854     -2.56337     -0.97064        -0.230376      1.464128      0.360081
      2.07356     -0.57228      1.33193         0.230376     -1.464128     -0.360081
      3.47980     -1.17085      1.37241        -0.230376      1.464128      0.360081
      1.62601      0.32022     -1.13612         0.230376     -1.464128     -0.360081
      3.03224     -0.27835     -1.09564        -0.230376      1.464128      0.360081
      3.25762     -1.56954     -0.47299         0.230376     -1.464128     -0.360081
      4.66386     -2.16811     -0.43252        -0.230376      1.464128      0.360081
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.78559542 eV

  energy  without entropy=      -65.78177080  energy(sigma->0) =      -65.78368311
 
 d Force = 0.1063524E-02[ 0.102E-02, 0.111E-02]  d Energy = 0.1067393E-02-0.387E-05
 d Force =-0.1660215E+00[-0.166E+00,-0.166E+00]  d Ewald  =-0.1660220E+00 0.463E-06


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


    POTLOK:  cpu time    0.0565: real time    0.0566


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




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


    WAVPRE:  cpu time    0.0113: real time    0.0113
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0445: real time    0.0446
     LOOP+:  cpu time    3.6582: real time    3.6599


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


    POTLOK:  cpu time    0.0470: real time    0.0471
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.8096: real time    0.8097
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0686: real time    0.0686
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.9300: real time    0.9302

 eigenvalue-minimisations  :  1468
 total energy-change (2. order) :-0.1782822E-02  (-0.7173008E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6891353 magnetization 

 Broyden mixing:
  rms(total) = 0.48828E-02    rms(broyden)= 0.48808E-02
  rms(prec ) = 0.94935E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1369.69567578
  -Hartree energ DENC   =      -104.67509029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.30468070
  PAW double counting   =      2812.94528828    -2818.22690934
  entropy T*S    EENTRO =        -0.00310435
  eigenvalues    EBANDS =        14.37122249
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78737808 eV

  energy without entropy =      -65.78427373  energy(sigma->0) =      -65.78582590


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0339
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.6525: real time    0.6525
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0510: real time    0.0510
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7414: real time    0.7414

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5852321E-04  (-0.1041871E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6892982 magnetization 

 Broyden mixing:
  rms(total) = 0.32450E-02    rms(broyden)= 0.32449E-02
  rms(prec ) = 0.61083E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7973
  1.7973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1369.69567578
  -Hartree energ DENC   =      -104.69295362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.30608672
  PAW double counting   =      2814.24045980    -2819.52289380
  entropy T*S    EENTRO =        -0.00310895
  eigenvalues    EBANDS =        14.38843884
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78743660 eV

  energy without entropy =      -65.78432765  energy(sigma->0) =      -65.78588212


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0295: real time    0.0295
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.5867: real time    0.5867
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0515: real time    0.0515
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6715: real time    0.6715

 eigenvalue-minimisations  :  1604
 total energy-change (2. order) : 0.2165265E-04  (-0.7052220E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6892404 magnetization 

 Broyden mixing:
  rms(total) = 0.45061E-03    rms(broyden)= 0.45055E-03
  rms(prec ) = 0.79893E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5967
  1.0423  2.1512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1369.69567578
  -Hartree energ DENC   =      -104.72021100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.30823263
  PAW double counting   =      2817.08533980    -2822.36912784
  entropy T*S    EENTRO =        -0.00311491
  eigenvalues    EBANDS =        14.41493194
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78741495 eV

  energy without entropy =      -65.78430003  energy(sigma->0) =      -65.78585749


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0295: real time    0.0295
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6642: real time    0.6646
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6966: real time    0.6970

 eigenvalue-minimisations  :  1678
 total energy-change (2. order) :-0.6051687E-06  (-0.9615169E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6892404 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1369.69567578
  -Hartree energ DENC   =      -104.71749205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.30802888
  PAW double counting   =      2817.14720781    -2822.43088607
  entropy T*S    EENTRO =        -0.00311424
  eigenvalues    EBANDS =        14.41230570
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78741555 eV

  energy without entropy =      -65.78430131  energy(sigma->0) =      -65.78585843


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2486       2 -46.2486       3 -46.2486       4 -46.2486       5 -46.2486
       6 -46.2486       7 -46.2486       8 -46.2486
 
 
 
 E-fermi :  10.0825     XC(G=0): -13.1332     alpha+bet :-16.9267

 Fermi energy:        10.0825312070

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4122      2.00000
      2      -7.0309      2.00000
      3      -5.5285      2.00000
      4      -3.4917      2.00000
      5      -2.8320      2.00000
      6      -1.5133      2.00000
      7      -0.8718      2.00000
      8       1.0080      2.00000
      9       2.3751      2.00000
     10       3.1351      2.00000
     11       4.4976      2.00000
     12       4.9638      2.00000
     13       4.9841      2.00000
     14       5.4996      2.00000
     15       7.1466      2.00000
     16       9.5467      2.00000
     17      10.0106      1.69107
     18      12.5359      0.00000
     19      12.7905      0.00000
     20      14.9551      0.00000
     21      16.3305      0.00000
     22      16.5891      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8557      2.00000
      2      -7.1556      2.00000
      3      -6.0952      2.00000
      4      -4.4764      2.00000
      5      -2.4003      2.00000
      6      -1.4337      2.00000
      7      -0.0978      2.00000
      8       0.8812      2.00000
      9       1.5084      2.00000
     10       2.1801      2.00000
     11       3.2571      2.00000
     12       3.8524      2.00000
     13       4.7248      2.00000
     14       4.9304      2.00000
     15       5.1319      2.00000
     16       6.8853      2.00000
     17      12.0475      0.00000
     18      12.2517      0.00000
     19      15.1574      0.00000
     20      17.5047      0.00000
     21      17.5829      0.00000
     22      18.9230      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9953      2.00000
      2      -6.9661      2.00000
      3      -5.3532      2.00000
      4      -5.2176      2.00000
      5      -2.6789      2.00000
      6      -0.5609      2.00000
      7      -0.2698      2.00000
      8       0.3963      2.00000
      9       1.6262      2.00000
     10       2.5218      2.00000
     11       2.7980      2.00000
     12       3.2899      2.00000
     13       4.2287      2.00000
     14       4.3281      2.00000
     15       6.0781      2.00000
     16       7.6384      2.00000
     17      11.0734      0.00000
     18      13.9858      0.00000
     19      16.8725      0.00000
     20      17.1550      0.00000
     21      17.2161      0.00000
     22      17.2577      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4611      2.00000
      2      -6.8142      2.00000
      3      -5.6111      2.00000
      4      -3.4702      2.00000
      5      -3.1805      2.00000
      6      -1.1990      2.00000
      7      -0.1952      2.00000
      8       1.1306      2.00000
      9       2.3827      2.00000
     10       2.6297      2.00000
     11       2.7470      2.00000
     12       4.1311      2.00000
     13       5.3911      2.00000
     14       6.5581      2.00000
     15       7.4073      2.00000
     16       9.3605      2.00000
     17      10.3993      0.00001
     18      13.7892      0.00000
     19      14.2735      0.00000
     20      14.7390      0.00000
     21      15.7689      0.00000
     22      15.9098      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4739      2.00000
      2      -9.2655      2.00000
      3      -5.3073      2.00000
      4      -3.3604      2.00000
      5      -1.9382      2.00000
      6      -0.8613      2.00000
      7       0.7110      2.00000
      8       1.1983      2.00000
      9       1.6014      2.00000
     10       2.8076      2.00000
     11       2.8248      2.00000
     12       5.0858      2.00000
     13       5.0941      2.00000
     14       5.4790      2.00000
     15       5.8051      2.00000
     16       9.6344      2.00000
     17      11.1544      0.00000
     18      12.5043      0.00000
     19      12.8387      0.00000
     20      16.8548      0.00000
     21      17.1983      0.00000
     22      18.1225      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8741      2.00000
      2      -8.0446      2.00000
      3      -6.5264      2.00000
      4      -5.1368      2.00000
      5      -2.8475      2.00000
      6      -0.7372      2.00000
      7       0.8523      2.00000
      8       0.9898      2.00000
      9       1.5919      2.00000
     10       2.0989      2.00000
     11       2.5646      2.00000
     12       3.6398      2.00000
     13       4.6583      2.00000
     14       4.8379      2.00000
     15       7.0706      2.00000
     16       8.6608      2.00000
     17       9.9190      1.97922
     18      12.9454      0.00000
     19      13.8062      0.00000
     20      17.1459      0.00000
     21      18.3581      0.00000
     22      18.5045      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2039      2.00000
      2      -7.5558      2.00000
      3      -6.1514      2.00000
      4      -5.9738      2.00000
      5      -0.8491      2.00000
      6      -0.8342      2.00000
      7      -0.2666      2.00000
      8       1.1368      2.00000
      9       1.1416      2.00000
     10       1.2016      2.00000
     11       1.4141      2.00000
     12       4.3449      2.00000
     13       5.0557      2.00000
     14       6.3225      2.00000
     15       6.5797      2.00000
     16       8.0096      2.00000
     17       9.7681      1.99999
     18      14.4440      0.00000
     19      14.8507      0.00000
     20      16.3297      0.00000
     21      17.2902      0.00000
     22      17.8516      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5835      2.00000
      2      -9.1212      2.00000
      3      -5.5725      2.00000
      4      -2.7845      2.00000
      5      -1.6301      2.00000
      6      -0.0415      2.00000
      7       0.0829      2.00000
      8       0.2360      2.00000
      9       1.2334      2.00000
     10       3.0447      2.00000
     11       3.2342      2.00000
     12       4.0600      2.00000
     13       4.0882      2.00000
     14       5.4206      2.00000
     15       8.2779      2.00000
     16       8.8470      2.00000
     17       9.8619      1.99819
     18      15.0541      0.00000
     19      15.2244      0.00000
     20      16.4736      0.00000
     21      16.8244      0.00000
     22      17.0503      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7935      2.00000
      2      -8.7310      2.00000
      3      -4.4735      2.00000
      4      -3.8704      2.00000
      5      -2.8378      2.00000
      6      -1.6229      2.00000
      7      -0.5545      2.00000
      8       1.9649      2.00000
      9       2.4843      2.00000
     10       3.6658      2.00000
     11       4.1064      2.00000
     12       4.4104      2.00000
     13       4.7280      2.00000
     14       6.1013      2.00000
     15       6.8950      2.00000
     16       7.2345      2.00000
     17      11.4363      0.00000
     18      13.4825      0.00000
     19      14.7836      0.00000
     20      15.1374      0.00000
     21      16.3659      0.00000
     22      16.7136      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4094      2.00000
      2      -7.1281      2.00000
      3      -6.2942      2.00000
      4      -5.2808      2.00000
      5      -2.5210      2.00000
      6      -2.1480      2.00000
      7      -0.9194      2.00000
      8       1.9205      2.00000
      9       2.3080      2.00000
     10       2.6350      2.00000
     11       2.7319      2.00000
     12       4.1722      2.00000
     13       4.2544      2.00000
     14       5.3782      2.00000
     15       6.7878      2.00000
     16       8.3883      2.00000
     17      11.0960      0.00000
     18      13.1190      0.00000
     19      14.9036      0.00000
     20      15.7525      0.00000
     21      16.7198      0.00000
     22      16.9995      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1513      2.00000
      2      -7.6456      2.00000
      3      -6.9303      2.00000
      4      -4.4643      2.00000
      5      -2.1176      2.00000
      6      -0.5759      2.00000
      7      -0.4525      2.00000
      8       0.5081      2.00000
      9       0.5204      2.00000
     10       2.5052      2.00000
     11       2.6750      2.00000
     12       3.5370      2.00000
     13       5.2000      2.00000
     14       5.6399      2.00000
     15       5.7000      2.00000
     16      10.5876      0.00000
     17      11.1475      0.00000
     18      12.2491      0.00000
     19      14.4164      0.00000
     20      16.4194      0.00000
     21      16.7142      0.00000
     22      17.4541      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7179      2.00000
      2      -8.9019      2.00000
      3      -5.0432      2.00000
      4      -3.7773      2.00000
      5      -2.0899      2.00000
      6      -0.1983      2.00000
      7       0.3590      2.00000
      8       0.8541      2.00000
      9       1.2774      2.00000
     10       3.1282      2.00000
     11       3.4670      2.00000
     12       3.8005      2.00000
     13       4.6195      2.00000
     14       5.1048      2.00000
     15       7.6930      2.00000
     16       9.6587      2.00000
     17      11.2026      0.00000
     18      12.8928      0.00000
     19      14.8010      0.00000
     20      15.1629      0.00000
     21      16.1258      0.00000
     22      17.4003      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5184      2.00000
      2      -6.3358      2.00000
      3      -5.0320      2.00000
      4      -3.7781      2.00000
      5      -3.5995      2.00000
      6      -2.3403      2.00000
      7      -1.8923      2.00000
      8       2.2285      2.00000
      9       3.6147      2.00000
     10       3.7857      2.00000
     11       3.8659      2.00000
     12       4.2643      2.00000
     13       5.6461      2.00000
     14       6.1103      2.00000
     15       7.4559      2.00000
     16       8.2782      2.00000
     17       9.6613      2.00000
     18      13.5161      0.00000
     19      13.6927      0.00000
     20      14.5579      0.00000
     21      15.6735      0.00000
     22      16.5832      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0315      2.00000
      2      -7.0701      2.00000
      3      -4.9539      2.00000
      4      -4.0185      2.00000
      5      -3.3713      2.00000
      6      -3.1355      2.00000
      7      -0.5537      2.00000
      8       1.5509      2.00000
      9       2.4414      2.00000
     10       2.9207      2.00000
     11       3.1466      2.00000
     12       3.2152      2.00000
     13       3.4913      2.00000
     14       5.4414      2.00000
     15       6.9030      2.00000
     16       6.9343      2.00000
     17      10.9110      0.00000
     18      13.5346      0.00000
     19      16.3845      0.00000
     20      16.4462      0.00000
     21      16.5283      0.00000
     22      17.4912      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9783      2.00000
      2      -7.2691      2.00000
      3      -5.4572      2.00000
      4      -4.2168      2.00000
      5      -2.6646      2.00000
      6      -1.9464      2.00000
      7       0.3789      2.00000
      8       0.8370      2.00000
      9       0.9352      2.00000
     10       2.2674      2.00000
     11       2.7247      2.00000
     12       3.4912      2.00000
     13       4.5084      2.00000
     14       4.6790      2.00000
     15       5.1245      2.00000
     16       9.6753      2.00000
     17      11.9494      0.00000
     18      12.5930      0.00000
     19      14.4931      0.00000
     20      16.6826      0.00000
     21      17.0240      0.00000
     22      17.7052      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5063      2.00000
      2      -6.5362      2.00000
      3      -5.0082      2.00000
      4      -4.2924      2.00000
      5      -3.5307      2.00000
      6      -1.8929      2.00000
      7       0.5641      2.00000
      8       1.2808      2.00000
      9       2.5105      2.00000
     10       2.6024      2.00000
     11       2.8214      2.00000
     12       4.5637      2.00000
     13       5.6324      2.00000
     14       6.0535      2.00000
     15       7.1995      2.00000
     16      10.4346      0.00000
     17      10.9815      0.00000
     18      12.3686      0.00000
     19      13.2989      0.00000
     20      13.6000      0.00000
     21      16.2554      0.00000
     22      17.1340      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2432      2.00000
      2      -8.4908      2.00000
      3      -6.6078      2.00000
      4      -3.1723      2.00000
      5      -2.8056      2.00000
      6      -1.2782      2.00000
      7      -0.3861      2.00000
      8       1.4904      2.00000
      9       2.4340      2.00000
     10       3.2255      2.00000
     11       4.0243      2.00000
     12       4.2318      2.00000
     13       5.3938      2.00000
     14       6.1378      2.00000
     15       6.9163      2.00000
     16       7.5829      2.00000
     17      11.4256      0.00000
     18      12.1205      0.00000
     19      13.5646      0.00000
     20      17.1561      0.00000
     21      17.3087      0.00000
     22      17.8255      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7081      2.00000
      2      -7.1326      2.00000
      3      -6.2576      2.00000
      4      -6.1547      2.00000
      5      -1.7542      2.00000
      6      -1.5009      2.00000
      7      -1.0089      2.00000
      8       0.4173      2.00000
      9       0.4751      2.00000
     10       1.2764      2.00000
     11       1.9067      2.00000
     12       3.9712      2.00000
     13       5.8487      2.00000
     14       6.4376      2.00000
     15       8.4370      2.00000
     16       8.5014      2.00000
     17      12.4289      0.00000
     18      12.8744      0.00000
     19      14.7978      0.00000
     20      17.3291      0.00000
     21      17.4265      0.00000
     22      18.2573      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9117      2.00000
      2      -7.2612      2.00000
      3      -6.0684      2.00000
      4      -5.3946      2.00000
      5      -3.3292      2.00000
      6      -0.4163      2.00000
      7      -0.3236      2.00000
      8      -0.2233      2.00000
      9       0.5614      2.00000
     10       1.4873      2.00000
     11       2.4387      2.00000
     12       2.7302      2.00000
     13       5.0572      2.00000
     14       5.4031      2.00000
     15       9.2459      2.00000
     16      10.5581      0.00000
     17      12.7676      0.00000
     18      12.7741      0.00000
     19      15.3694      0.00000
     20      16.5142      0.00000
     21      16.7358      0.00000
     22      18.9789      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3239      2.00000
      2      -8.4750      2.00000
      3      -6.3483      2.00000
      4      -3.8986      2.00000
      5      -1.8546      2.00000
      6      -1.7242      2.00000
      7       0.5899      2.00000
      8       1.7301      2.00000
      9       2.4737      2.00000
     10       2.7501      2.00000
     11       3.2203      2.00000
     12       3.2324      2.00000
     13       5.0120      2.00000
     14       5.3027      2.00000
     15       6.8985      2.00000
     16      10.5436      0.00000
     17      11.6825      0.00000
     18      12.3134      0.00000
     19      14.6471      0.00000
     20      15.7674      0.00000
     21      16.1450      0.00000
     22      16.8641      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1666      2.00000
      2      -8.6118      2.00000
      3      -8.0429      2.00000
      4      -5.1570      2.00000
      5      -1.8159      2.00000
      6       0.4600      2.00000
      7       1.3119      2.00000
      8       1.6959      2.00000
      9       1.7502      2.00000
     10       3.0515      2.00000
     11       3.5170      2.00000
     12       5.0183      2.00000
     13       5.0436      2.00000
     14       5.6444      2.00000
     15       6.3141      2.00000
     16       8.0480      2.00000
     17      10.6410      0.00000
     18      11.3798      0.00000
     19      14.3038      0.00000
     20      16.6025      0.00000
     21      17.1652      0.00000
     22      18.0628      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6348      2.00000
      2      -7.5865      2.00000
      3      -6.7541      2.00000
      4      -5.3992      2.00000
      5      -3.7583      2.00000
      6      -3.2981      2.00000
      7      -1.4594      2.00000
      8      -0.5348      2.00000
      9       2.5410      2.00000
     10       3.0253      2.00000
     11       3.6678      2.00000
     12       5.2841      2.00000
     13       6.9103      2.00000
     14       6.9706      2.00000
     15       7.5457      2.00000
     16       8.9798      2.00000
     17       9.7997      1.99994
     18      12.9525      0.00000
     19      14.1958      0.00000
     20      16.0758      0.00000
     21      16.5372      0.00000
     22      17.0538      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9760      2.00000
      2      -7.2938      2.00000
      3      -7.0446      2.00000
      4      -5.0271      2.00000
      5      -3.1035      2.00000
      6      -2.8087      2.00000
      7      -1.8767      2.00000
      8      -1.4365      2.00000
      9       2.3586      2.00000
     10       3.6779      2.00000
     11       3.8174      2.00000
     12       4.3092      2.00000
     13       5.1715      2.00000
     14       6.8358      2.00000
     15       9.3449      2.00000
     16       9.9647      1.90448
     17      10.3586      0.00009
     18      12.7338      0.00000
     19      15.1124      0.00000
     20      15.1580      0.00000
     21      15.3757      0.00000
     22      17.8681      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3071      2.00000
      2      -8.4710      2.00000
      3      -8.1230      2.00000
      4      -4.9987      2.00000
      5      -1.3235      2.00000
      6       0.4723      2.00000
      7       1.4130      2.00000
      8       1.5796      2.00000
      9       2.1479      2.00000
     10       2.2111      2.00000
     11       3.6025      2.00000
     12       3.9543      2.00000
     13       4.1897      2.00000
     14       4.9821      2.00000
     15       7.2823      2.00000
     16       9.4779      2.00000
     17      10.5210      0.00000
     18      12.4614      0.00000
     19      15.2645      0.00000
     20      16.2493      0.00000
     21      16.5777      0.00000
     22      17.7978      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9467      2.00000
      2      -7.3142      2.00000
      3      -7.0101      2.00000
      4      -6.8433      2.00000
      5      -0.9524      2.00000
      6      -0.8788      2.00000
      7      -0.6645      2.00000
      8       3.0161      2.00000
      9       3.1526      2.00000
     10       3.3800      2.00000
     11       4.1944      2.00000
     12       5.2707      2.00000
     13       5.4384      2.00000
     14       5.6640      2.00000
     15       6.0458      2.00000
     16       6.0496      2.00000
     17      12.4944      0.00000
     18      12.8908      0.00000
     19      13.5139      0.00000
     20      15.2113      0.00000
     21      15.9022      0.00000
     22      16.5556      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6616      2.00000
      2      -6.2046      2.00000
      3      -5.7997      2.00000
      4      -5.7942      2.00000
      5      -4.0225      2.00000
      6      -3.6344      2.00000
      7      -2.5723      2.00000
      8      -0.6585      2.00000
      9       3.2800      2.00000
     10       3.3733      2.00000
     11       3.9695      2.00000
     12       5.2145      2.00000
     13       5.5419      2.00000
     14       7.1765      2.00000
     15       7.9789      2.00000
     16      10.1471      0.36094
     17      11.2809      0.00000
     18      13.3215      0.00000
     19      13.4182      0.00000
     20      14.4358      0.00000
     21      15.6484      0.00000
     22      16.4235      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4010      2.00000
      2      -7.0533      2.00000
      3      -6.3007      2.00000
      4      -5.4818      2.00000
      5      -3.1169      2.00000
      6      -2.4675      2.00000
      7      -2.2010      2.00000
      8      -1.8644      2.00000
      9       2.0422      2.00000
     10       3.7598      2.00000
     11       3.9784      2.00000
     12       4.6735      2.00000
     13       5.7336      2.00000
     14       6.8433      2.00000
     15       8.6847      2.00000
     16       9.6012      2.00000
     17      11.5480      0.00000
     18      13.6167      0.00000
     19      14.0869      0.00000
     20      14.2600      0.00000
     21      16.2657      0.00000
     22      16.3408      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8926      2.00000
      2      -7.5072      2.00000
      3      -7.0659      2.00000
      4      -6.8637      2.00000
      5      -0.7426      2.00000
      6       0.3639      2.00000
      7       0.6099      2.00000
      8       1.8191      2.00000
      9       2.0189      2.00000
     10       2.6540      2.00000
     11       3.4835      2.00000
     12       3.6176      2.00000
     13       4.5039      2.00000
     14       6.2153      2.00000
     15       8.0615      2.00000
     16       8.2426      2.00000
     17      10.2125      0.06607
     18      13.4829      0.00000
     19      14.2051      0.00000
     20      15.2284      0.00000
     21      16.0178      0.00000
     22      17.5022      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5027      2.00000
      2      -8.1445      2.00000
      3      -5.0843      2.00000
      4      -5.0323      2.00000
      5      -3.3983      2.00000
      6      -1.7138      2.00000
      7       0.6094      2.00000
      8       0.8699      2.00000
      9       3.2206      2.00000
     10       3.9865      2.00000
     11       3.9956      2.00000
     12       4.6410      2.00000
     13       5.3420      2.00000
     14       6.0037      2.00000
     15       6.6820      2.00000
     16       6.9265      2.00000
     17      12.6340      0.00000
     18      13.2022      0.00000
     19      14.6650      0.00000
     20      15.0884      0.00000
     21      15.7960      0.00000
     22      16.2013      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0587      2.00000
      2      -6.8231      2.00000
      3      -6.3138      2.00000
      4      -4.9666      2.00000
      5      -2.7060      2.00000
      6      -2.5060      2.00000
      7      -1.7514      2.00000
      8       0.9561      2.00000
      9       1.1016      2.00000
     10       1.5955      2.00000
     11       1.6571      2.00000
     12       4.7109      2.00000
     13       5.1797      2.00000
     14       7.4654      2.00000
     15       7.4890      2.00000
     16       9.5009      2.00000
     17      12.8996      0.00000
     18      14.4262      0.00000
     19      14.7713      0.00000
     20      14.9061      0.00000
     21      17.1853      0.00000
     22      17.5564      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0517      2.00000
      2      -6.7198      2.00000
      3      -6.6725      2.00000
      4      -4.4842      2.00000
      5      -3.8759      2.00000
      6      -1.0054      2.00000
      7      -0.5628      2.00000
      8      -0.1554      2.00000
      9       0.0078      2.00000
     10       2.3842      2.00000
     11       2.6012      2.00000
     12       3.2270      2.00000
     13       4.4014      2.00000
     14       5.9585      2.00000
     15       8.6505      2.00000
     16      11.9121      0.00000
     17      12.7786      0.00000
     18      13.4456      0.00000
     19      14.2602      0.00000
     20      14.6881      0.00000
     21      17.6695      0.00000
     22      18.0454      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5198      2.00000
      2      -8.0558      2.00000
      3      -5.4837      2.00000
      4      -5.1331      2.00000
      5      -3.3559      2.00000
      6       0.4190      2.00000
      7       0.6256      2.00000
      8       1.2062      2.00000
      9       1.6902      2.00000
     10       2.8571      2.00000
     11       3.6319      2.00000
     12       3.8693      2.00000
     13       4.8799      2.00000
     14       5.5116      2.00000
     15       7.1635      2.00000
     16       9.5551      2.00000
     17      12.1400      0.00000
     18      13.5729      0.00000
     19      14.1191      0.00000
     20      14.8022      0.00000
     21      15.6421      0.00000
     22      16.9335      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
  9.484  12.596   0.000  -0.001   0.001  -0.002   0.005  -0.002
 12.596  16.727   0.001  -0.002   0.001  -0.003   0.007  -0.002
  0.000   0.001  -3.710   0.000   0.001   7.267  -0.000  -0.001
 -0.001  -0.002   0.000  -3.709  -0.002  -0.000   7.268   0.003
  0.001   0.001   0.001  -0.002  -3.709  -0.001   0.003   7.266
 -0.002  -0.003   7.267  -0.000  -0.001 -16.332  -0.001   0.002
  0.005   0.007  -0.000   7.268   0.003  -0.001 -16.338  -0.005
 -0.002  -0.002  -0.001   0.003   7.266   0.002  -0.005 -16.332
 total augmentation occupancy for first ion, spin component:           1
  6.932  -2.991   0.101  -0.370   0.023   0.015  -0.053   0.004
 -2.991   1.406  -0.052   0.242  -0.025  -0.007   0.026  -0.003
  0.101  -0.052   1.658  -0.098  -0.012   0.142  -0.012  -0.003
 -0.370   0.242  -0.098   1.275   0.056  -0.012   0.087   0.017
  0.023  -0.025  -0.012   0.056   1.554  -0.004   0.017   0.130
  0.015  -0.007   0.142  -0.012  -0.004   0.014  -0.001  -0.001
 -0.053   0.026  -0.012   0.087   0.017  -0.001   0.008   0.002
  0.004  -0.003  -0.003   0.017   0.130  -0.001   0.002   0.013


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


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.0031: real time    0.0031
    FORNL :  cpu time    0.1551: real time    0.1551
    STRESS:  cpu time    0.3746: real time    0.3746
    FORCOR:  cpu time    0.0367: real time    0.0367
    FORHAR:  cpu time    0.0093: real time    0.0093
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -404.10626  -353.37060  -612.22061   -27.23069   -44.41166    93.88714
  Hartree    47.04698    54.18301     3.48594    -6.56916    -5.99589    19.36073
  E(xc)    -119.98335  -119.89682  -120.48236    -0.12936     0.01642     0.49209
  Local    -107.79307  -157.25693   129.03114    31.13125    44.92179  -105.15170
  n-local   -22.66505   -24.07599   -23.07003    -0.84873     0.37738     2.03521
  augment    -2.59272    -2.62793    -2.59538     0.02245     0.01369    -0.04004
  Kinetic   493.21428   495.82080   521.52534     5.49081     3.98610   -33.54423
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.88927     3.76546     6.66395     1.86656    -1.09217   -22.96081
  in kB    -199.19830   127.36277   225.40085    63.13444   -36.94159  -776.62450
  external pressure =       51.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.361E+01 0.594E+01 -.218E+02   -.410E+01 -.694E+01 0.234E+02   0.760E+00 -.528E+00 -.191E+01   -.561E-03 0.208E-03 -.432E-03
   -.361E+01 -.594E+01 0.218E+02   0.410E+01 0.694E+01 -.234E+02   -.760E+00 0.528E+00 0.191E+01   0.561E-03 -.208E-03 0.432E-03
   0.361E+01 0.594E+01 -.218E+02   -.410E+01 -.694E+01 0.234E+02   0.760E+00 -.528E+00 -.191E+01   -.561E-03 0.208E-03 -.432E-03
   -.361E+01 -.594E+01 0.218E+02   0.410E+01 0.694E+01 -.234E+02   -.760E+00 0.528E+00 0.191E+01   0.561E-03 -.208E-03 0.432E-03
   0.361E+01 0.594E+01 -.218E+02   -.410E+01 -.694E+01 0.234E+02   0.760E+00 -.528E+00 -.191E+01   -.561E-03 0.208E-03 -.432E-03
   -.361E+01 -.594E+01 0.218E+02   0.410E+01 0.694E+01 -.234E+02   -.760E+00 0.528E+00 0.191E+01   0.561E-03 -.208E-03 0.432E-03
   0.361E+01 0.594E+01 -.218E+02   -.410E+01 -.694E+01 0.234E+02   0.760E+00 -.528E+00 -.191E+01   -.561E-03 0.208E-03 -.432E-03
   -.361E+01 -.594E+01 0.218E+02   0.410E+01 0.694E+01 -.234E+02   -.760E+00 0.528E+00 0.191E+01   0.561E-03 -.208E-03 0.432E-03
 -----------------------------------------------------------------------------------------------
   0.408E-12 -.156E-11 -.194E-11   -.204E-13 0.622E-14 0.107E-13   -.333E-15 0.222E-15 -.444E-15   -.101E-13 0.639E-13 0.660E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79164     -1.96462     -1.01297         0.267110     -1.520470     -0.349024
      2.19921     -2.56355     -0.96877        -0.267110      1.520470      0.349024
      2.07290     -0.57210      1.33007         0.267110     -1.520470     -0.349024
      3.48047     -1.17103      1.37427        -0.267110      1.520470      0.349024
      1.62534      0.32040     -1.13798         0.267110     -1.520470     -0.349024
      3.03291     -0.27853     -1.09378        -0.267110      1.520470      0.349024
      3.25695     -1.56936     -0.47485         0.267110     -1.520470     -0.349024
      4.66452     -2.16829     -0.43065        -0.267110      1.520470      0.349024
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.78741555 eV

  energy  without entropy=      -65.78430131  energy(sigma->0) =      -65.78585843
 
 d Force = 0.1810736E-02[ 0.159E-02, 0.203E-02]  d Energy = 0.1820132E-02-0.940E-05
 d Force =-0.3346589E+00[-0.336E+00,-0.333E+00]  d Ewald  =-0.3346627E+00 0.373E-05


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


    POTLOK:  cpu time    0.0395: real time    0.0395


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




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


    WAVPRE:  cpu time    0.0084: real time    0.0084
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0340: real time    0.0340
     LOOP+:  cpu time    3.7741: real time    3.7746


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


    POTLOK:  cpu time    0.0385: real time    0.0385
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.7965: real time    0.7966
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0759: real time    0.0759
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.9159: real time    0.9160

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.2041940E-02  (-0.2865199E-01)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6903034 magnetization 

 Broyden mixing:
  rms(total) = 0.96130E-02    rms(broyden)= 0.96090E-02
  rms(prec ) = 0.18685E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1369.01603270
  -Hartree energ DENC   =      -104.99486872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.32542496
  PAW double counting   =      2817.66355636    -2822.94721928
  entropy T*S    EENTRO =        -0.00256100
  eigenvalues    EBANDS =        13.99003329
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78945689 eV

  energy without entropy =      -65.78689589  energy(sigma->0) =      -65.78817639


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0544: real time    0.0544
    SETDIJ:  cpu time    0.0041: real time    0.0041
     EDDAV:  cpu time    0.7191: real time    0.7192
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0518: real time    0.0518
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8306: real time    0.8308

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.2334031E-03  (-0.4146460E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6906459 magnetization 

 Broyden mixing:
  rms(total) = 0.64073E-02    rms(broyden)= 0.64069E-02
  rms(prec ) = 0.12070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8095
  1.8095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1369.01603270
  -Hartree energ DENC   =      -105.03188257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.32835940
  PAW double counting   =      2820.42080365    -2825.70611486
  entropy T*S    EENTRO =        -0.00255643
  eigenvalues    EBANDS =        14.02552302
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78969029 eV

  energy without entropy =      -65.78713386  energy(sigma->0) =      -65.78841207


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5912: real time    0.5912
       DOS:  cpu time    0.0005: real time    0.0004
    CHARGE:  cpu time    0.0510: real time    0.0510
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6746: real time    0.6746

 eigenvalue-minimisations  :  1598
 total energy-change (2. order) : 0.8739036E-04  (-0.2818082E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6905258 magnetization 

 Broyden mixing:
  rms(total) = 0.89719E-03    rms(broyden)= 0.89707E-03
  rms(prec ) = 0.16086E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5951
  1.0404  2.1498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1369.01603270
  -Hartree energ DENC   =      -105.09017955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.33298498
  PAW double counting   =      2826.19110844    -2831.47927866
  entropy T*S    EENTRO =        -0.00254904
  eigenvalues    EBANDS =        14.08213343
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78960290 eV

  energy without entropy =      -65.78705385  energy(sigma->0) =      -65.78832838


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0292: real time    0.0292
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6489: real time    0.6495
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0572: real time    0.0572
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7391: real time    0.7397

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) :-0.2158616E-05  (-0.3817004E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6905272 magnetization 

 Broyden mixing:
  rms(total) = 0.73707E-03    rms(broyden)= 0.73706E-03
  rms(prec ) = 0.95732E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6926
  2.4356  1.1523  1.4899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1369.01603270
  -Hartree energ DENC   =      -105.08415797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.33252967
  PAW double counting   =      2826.28756587    -2831.57548427
  entropy T*S    EENTRO =        -0.00254983
  eigenvalues    EBANDS =        14.07631396
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78960506 eV

  energy without entropy =      -65.78705523  energy(sigma->0) =      -65.78833014


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0344
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5674: real time    0.5674
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6051: real time    0.6051

 eigenvalue-minimisations  :   980
 total energy-change (2. order) :-0.5102174E-06  (-0.4837376E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6905272 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1369.01603270
  -Hartree energ DENC   =      -105.08239980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.33241944
  PAW double counting   =      2827.36297692    -2832.65086722
  entropy T*S    EENTRO =        -0.00255011
  eigenvalues    EBANDS =        14.07463769
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.78960557 eV

  energy without entropy =      -65.78705546  energy(sigma->0) =      -65.78833051


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2520       2 -46.2520       3 -46.2520       4 -46.2520       5 -46.2520
       6 -46.2520       7 -46.2520       8 -46.2520
 
 
 
 E-fermi :  10.0615     XC(G=0): -13.1316     alpha+bet :-16.9267

 Fermi energy:        10.0614686225

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4188      2.00000
      2      -7.0465      2.00000
      3      -5.5402      2.00000
      4      -3.5071      2.00000
      5      -2.8242      2.00000
      6      -1.5468      2.00000
      7      -0.9227      2.00000
      8       1.0138      2.00000
      9       2.3663      2.00000
     10       3.1654      2.00000
     11       4.4439      2.00000
     12       4.9778      2.00000
     13       5.0225      2.00000
     14       5.5016      2.00000
     15       7.0692      2.00000
     16       9.5422      2.00000
     17       9.9806      1.74701
     18      12.5896      0.00000
     19      12.7117      0.00000
     20      14.9244      0.00000
     21      16.3583      0.00000
     22      16.5629      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8634      2.00000
      2      -7.1658      2.00000
      3      -6.1147      2.00000
      4      -4.4816      2.00000
      5      -2.4416      2.00000
      6      -1.4221      2.00000
      7      -0.1055      2.00000
      8       0.8237      2.00000
      9       1.5232      2.00000
     10       2.1896      2.00000
     11       3.2073      2.00000
     12       3.8537      2.00000
     13       4.7572      2.00000
     14       4.8717      2.00000
     15       5.1463      2.00000
     16       6.8898      2.00000
     17      12.0506      0.00000
     18      12.2763      0.00000
     19      15.0985      0.00000
     20      17.4492      0.00000
     21      17.6034      0.00000
     22      18.8884      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0031      2.00000
      2      -6.9777      2.00000
      3      -5.3697      2.00000
      4      -5.2409      2.00000
      5      -2.6727      2.00000
      6      -0.5532      2.00000
      7      -0.3104      2.00000
      8       0.4039      2.00000
      9       1.6193      2.00000
     10       2.4851      2.00000
     11       2.7677      2.00000
     12       3.2301      2.00000
     13       4.2396      2.00000
     14       4.3308      2.00000
     15       6.1015      2.00000
     16       7.6392      2.00000
     17      11.0692      0.00000
     18      14.0432      0.00000
     19      16.8371      0.00000
     20      17.1064      0.00000
     21      17.2348      0.00000
     22      17.2395      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4678      2.00000
      2      -6.8295      2.00000
      3      -5.6271      2.00000
      4      -3.4947      2.00000
      5      -3.1732      2.00000
      6      -1.2192      2.00000
      7      -0.2195      2.00000
      8       1.1191      2.00000
      9       2.4099      2.00000
     10       2.5834      2.00000
     11       2.7660      2.00000
     12       4.1154      2.00000
     13       5.3724      2.00000
     14       6.5044      2.00000
     15       7.4257      2.00000
     16       9.3532      2.00000
     17      10.3657      0.00002
     18      13.8680      0.00000
     19      14.2061      0.00000
     20      14.7115      0.00000
     21      15.7514      0.00000
     22      15.9828      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4810      2.00000
      2      -9.2746      2.00000
      3      -5.3191      2.00000
      4      -3.3761      2.00000
      5      -1.9739      2.00000
      6      -0.9055      2.00000
      7       0.7148      2.00000
      8       1.2024      2.00000
      9       1.6072      2.00000
     10       2.8071      2.00000
     11       2.8365      2.00000
     12       5.0795      2.00000
     13       5.1287      2.00000
     14       5.4359      2.00000
     15       5.7400      2.00000
     16       9.6423      2.00000
     17      11.1470      0.00000
     18      12.5086      0.00000
     19      12.7574      0.00000
     20      16.8229      0.00000
     21      17.1931      0.00000
     22      18.1077      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8823      2.00000
      2      -8.0566      2.00000
      3      -6.5384      2.00000
      4      -5.1415      2.00000
      5      -2.8788      2.00000
      6      -0.7670      2.00000
      7       0.8618      2.00000
      8       0.9712      2.00000
      9       1.5889      2.00000
     10       2.1024      2.00000
     11       2.5685      2.00000
     12       3.5890      2.00000
     13       4.6496      2.00000
     14       4.7866      2.00000
     15       7.1133      2.00000
     16       8.7314      2.00000
     17       9.8549      1.99651
     18      12.8858      0.00000
     19      13.8463      0.00000
     20      17.1208      0.00000
     21      18.3971      0.00000
     22      18.4940      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2127      2.00000
      2      -7.5646      2.00000
      3      -6.1714      2.00000
      4      -5.9862      2.00000
      5      -0.8609      2.00000
      6      -0.8114      2.00000
      7      -0.2674      2.00000
      8       1.1072      2.00000
      9       1.1130      2.00000
     10       1.1595      2.00000
     11       1.3892      2.00000
     12       4.3216      2.00000
     13       5.0313      2.00000
     14       6.3226      2.00000
     15       6.6304      2.00000
     16       8.0363      2.00000
     17       9.7129      2.00000
     18      14.4970      0.00000
     19      14.8260      0.00000
     20      16.3264      0.00000
     21      17.2873      0.00000
     22      17.8387      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5908      2.00000
      2      -9.1297      2.00000
      3      -5.5905      2.00000
      4      -2.8193      2.00000
      5      -1.6256      2.00000
      6      -0.0614      2.00000
      7       0.0546      2.00000
      8       0.2393      2.00000
      9       1.2455      2.00000
     10       3.0426      2.00000
     11       3.1824      2.00000
     12       4.0489      2.00000
     13       4.1281      2.00000
     14       5.3591      2.00000
     15       8.2904      2.00000
     16       8.8478      2.00000
     17       9.8258      1.99914
     18      15.0780      0.00000
     19      15.1617      0.00000
     20      16.4724      0.00000
     21      16.7798      0.00000
     22      17.1099      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8008      2.00000
      2      -8.7399      2.00000
      3      -4.4845      2.00000
      4      -3.8780      2.00000
      5      -2.8756      2.00000
      6      -1.6595      2.00000
      7      -0.5552      2.00000
      8       1.9561      2.00000
      9       2.5134      2.00000
     10       3.6486      2.00000
     11       4.1104      2.00000
     12       4.4450      2.00000
     13       4.6719      2.00000
     14       6.0902      2.00000
     15       6.8415      2.00000
     16       7.2538      2.00000
     17      11.3928      0.00000
     18      13.4356      0.00000
     19      14.7601      0.00000
     20      15.1193      0.00000
     21      16.3591      0.00000
     22      16.7156      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4187      2.00000
      2      -7.1389      2.00000
      3      -6.3018      2.00000
      4      -5.2945      2.00000
      5      -2.5452      2.00000
      6      -2.1759      2.00000
      7      -0.9226      2.00000
      8       1.9273      2.00000
      9       2.3200      2.00000
     10       2.6124      2.00000
     11       2.6885      2.00000
     12       4.1574      2.00000
     13       4.2387      2.00000
     14       5.4012      2.00000
     15       6.7449      2.00000
     16       8.4481      2.00000
     17      11.0346      0.00000
     18      13.0940      0.00000
     19      14.9270      0.00000
     20      15.7992      0.00000
     21      16.6827      0.00000
     22      17.0110      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1588      2.00000
      2      -7.6567      2.00000
      3      -6.9460      2.00000
      4      -4.4857      2.00000
      5      -2.1099      2.00000
      6      -0.5868      2.00000
      7      -0.4358      2.00000
      8       0.4820      2.00000
      9       0.4845      2.00000
     10       2.4730      2.00000
     11       2.6399      2.00000
     12       3.5075      2.00000
     13       5.2125      2.00000
     14       5.6774      2.00000
     15       5.6834      2.00000
     16      10.6053      0.00000
     17      11.0963      0.00000
     18      12.2478      0.00000
     19      14.4396      0.00000
     20      16.4388      0.00000
     21      16.6816      0.00000
     22      17.4719      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7250      2.00000
      2      -8.9111      2.00000
      3      -5.0646      2.00000
      4      -3.7989      2.00000
      5      -2.1005      2.00000
      6      -0.1960      2.00000
      7       0.3888      2.00000
      8       0.8311      2.00000
      9       1.2244      2.00000
     10       3.1342      2.00000
     11       3.4746      2.00000
     12       3.7466      2.00000
     13       4.5557      2.00000
     14       5.1508      2.00000
     15       7.7066      2.00000
     16       9.6528      2.00000
     17      11.1249      0.00000
     18      12.8894      0.00000
     19      14.7621      0.00000
     20      15.2057      0.00000
     21      16.1127      0.00000
     22      17.4403      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5251      2.00000
      2      -6.3562      2.00000
      3      -5.0434      2.00000
      4      -3.7670      2.00000
      5      -3.6083      2.00000
      6      -2.3718      2.00000
      7      -1.9332      2.00000
      8       2.2138      2.00000
      9       3.6199      2.00000
     10       3.8256      2.00000
     11       3.8780      2.00000
     12       4.2115      2.00000
     13       5.6637      2.00000
     14       6.1118      2.00000
     15       7.3934      2.00000
     16       8.2573      2.00000
     17       9.6433      2.00000
     18      13.4950      0.00000
     19      13.6131      0.00000
     20      14.5913      0.00000
     21      15.6679      0.00000
     22      16.6347      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0396      2.00000
      2      -7.0790      2.00000
      3      -4.9848      2.00000
      4      -4.0143      2.00000
      5      -3.4168      2.00000
      6      -3.1171      2.00000
      7      -0.5871      2.00000
      8       1.5396      2.00000
      9       2.4233      2.00000
     10       2.9128      2.00000
     11       3.1273      2.00000
     12       3.2381      2.00000
     13       3.4949      2.00000
     14       5.4071      2.00000
     15       6.8745      2.00000
     16       6.9611      2.00000
     17      10.9092      0.00000
     18      13.5504      0.00000
     19      16.3585      0.00000
     20      16.4158      0.00000
     21      16.4796      0.00000
     22      17.5240      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9856      2.00000
      2      -7.2820      2.00000
      3      -5.4765      2.00000
      4      -4.2465      2.00000
      5      -2.6578      2.00000
      6      -1.9326      2.00000
      7       0.3411      2.00000
      8       0.8048      2.00000
      9       0.9467      2.00000
     10       2.2307      2.00000
     11       2.7416      2.00000
     12       3.4406      2.00000
     13       4.5068      2.00000
     14       4.6578      2.00000
     15       5.1431      2.00000
     16       9.6666      2.00000
     17      11.9665      0.00000
     18      12.6315      0.00000
     19      14.4473      0.00000
     20      16.6442      0.00000
     21      17.0563      0.00000
     22      17.6748      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5129      2.00000
      2      -6.5545      2.00000
      3      -5.0244      2.00000
      4      -4.3162      2.00000
      5      -3.5204      2.00000
      6      -1.9106      2.00000
      7       0.5709      2.00000
      8       1.2554      2.00000
      9       2.5132      2.00000
     10       2.5823      2.00000
     11       2.7738      2.00000
     12       4.5979      2.00000
     13       5.6142      2.00000
     14       6.0055      2.00000
     15       7.2179      2.00000
     16      10.4399      0.00000
     17      10.9266      0.00000
     18      12.2939      0.00000
     19      13.2695      0.00000
     20      13.7031      0.00000
     21      16.2774      0.00000
     22      17.1100      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2508      2.00000
      2      -8.4998      2.00000
      3      -6.6243      2.00000
      4      -3.2139      2.00000
      5      -2.7909      2.00000
      6      -1.2697      2.00000
      7      -0.4146      2.00000
      8       1.4314      2.00000
      9       2.4499      2.00000
     10       3.2314      2.00000
     11       4.0166      2.00000
     12       4.1762      2.00000
     13       5.4272      2.00000
     14       6.0697      2.00000
     15       6.9596      2.00000
     16       7.6104      2.00000
     17      11.4089      0.00000
     18      12.1024      0.00000
     19      13.4961      0.00000
     20      17.1357      0.00000
     21      17.3835      0.00000
     22      17.8540      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7176      2.00000
      2      -7.1402      2.00000
      3      -6.2791      2.00000
      4      -6.1622      2.00000
      5      -1.7987      2.00000
      6      -1.5410      2.00000
      7      -0.9864      2.00000
      8       0.4173      2.00000
      9       0.4818      2.00000
     10       1.2690      2.00000
     11       1.8991      2.00000
     12       3.9987      2.00000
     13       5.7841      2.00000
     14       6.3652      2.00000
     15       8.4696      2.00000
     16       8.5449      2.00000
     17      12.4224      0.00000
     18      12.8622      0.00000
     19      14.7374      0.00000
     20      17.3124      0.00000
     21      17.4271      0.00000
     22      18.2273      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9199      2.00000
      2      -7.2762      2.00000
      3      -6.0857      2.00000
      4      -5.3981      2.00000
      5      -3.3599      2.00000
      6      -0.4170      2.00000
      7      -0.3385      2.00000
      8      -0.2082      2.00000
      9       0.5136      2.00000
     10       1.5146      2.00000
     11       2.4443      2.00000
     12       2.7275      2.00000
     13       4.9920      2.00000
     14       5.3454      2.00000
     15       9.2800      2.00000
     16      10.6000      0.00000
     17      12.7544      0.00000
     18      12.7664      0.00000
     19      15.3319      0.00000
     20      16.4825      0.00000
     21      16.7733      0.00000
     22      18.9295      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3314      2.00000
      2      -8.4852      2.00000
      3      -6.3622      2.00000
      4      -3.9365      2.00000
      5      -1.8466      2.00000
      6      -1.7006      2.00000
      7       0.5447      2.00000
      8       1.7427      2.00000
      9       2.4334      2.00000
     10       2.7139      2.00000
     11       3.1765      2.00000
     12       3.2503      2.00000
     13       4.9900      2.00000
     14       5.2882      2.00000
     15       6.9202      2.00000
     16      10.6064      0.00000
     17      11.6817      0.00000
     18      12.2575      0.00000
     19      14.6060      0.00000
     20      15.8282      0.00000
     21      16.1150      0.00000
     22      16.8469      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1750      2.00000
      2      -8.6223      2.00000
      3      -8.0522      2.00000
      4      -5.1698      2.00000
      5      -1.8368      2.00000
      6       0.4241      2.00000
      7       1.2835      2.00000
      8       1.7012      2.00000
      9       1.7456      2.00000
     10       3.0673      2.00000
     11       3.5009      2.00000
     12       4.9579      2.00000
     13       4.9761      2.00000
     14       5.6838      2.00000
     15       6.3469      2.00000
     16       8.1157      2.00000
     17      10.5840      0.00000
     18      11.3597      0.00000
     19      14.2458      0.00000
     20      16.5581      0.00000
     21      17.1721      0.00000
     22      18.1032      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6504      2.00000
      2      -7.5971      2.00000
      3      -6.7595      2.00000
      4      -5.4022      2.00000
      5      -3.7908      2.00000
      6      -3.3262      2.00000
      7      -1.4443      2.00000
      8      -0.5386      2.00000
      9       2.5183      2.00000
     10       2.9990      2.00000
     11       3.6771      2.00000
     12       5.2384      2.00000
     13       6.9037      2.00000
     14       6.9701      2.00000
     15       7.5760      2.00000
     16       8.9112      2.00000
     17       9.8498      1.99724
     18      12.9563      0.00000
     19      14.1355      0.00000
     20      16.0234      0.00000
     21      16.5368      0.00000
     22      17.0856      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9849      2.00000
      2      -7.3114      2.00000
      3      -7.0511      2.00000
      4      -5.0519      2.00000
      5      -3.1274      2.00000
      6      -2.7983      2.00000
      7      -1.8589      2.00000
      8      -1.4630      2.00000
      9       2.3334      2.00000
     10       3.6498      2.00000
     11       3.7944      2.00000
     12       4.2989      2.00000
     13       5.1769      2.00000
     14       6.7954      2.00000
     15       9.3817      2.00000
     16       9.9322      1.93247
     17      10.3909      0.00000
     18      12.7347      0.00000
     19      15.1221      0.00000
     20      15.1364      0.00000
     21      15.3156      0.00000
     22      17.8670      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3155      2.00000
      2      -8.4800      2.00000
      3      -8.1345      2.00000
      4      -5.0176      2.00000
      5      -1.3203      2.00000
      6       0.4639      2.00000
      7       1.3932      2.00000
      8       1.5932      2.00000
      9       2.0950      2.00000
     10       2.1738      2.00000
     11       3.5511      2.00000
     12       3.9119      2.00000
     13       4.2285      2.00000
     14       4.9900      2.00000
     15       7.2999      2.00000
     16       9.5303      2.00000
     17      10.4978      0.00000
     18      12.4197      0.00000
     19      15.2167      0.00000
     20      16.2324      0.00000
     21      16.6267      0.00000
     22      17.7451      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9552      2.00000
      2      -7.3256      2.00000
      3      -7.0203      2.00000
      4      -6.8536      2.00000
      5      -0.9548      2.00000
      6      -0.9053      2.00000
      7      -0.6958      2.00000
      8       2.9935      2.00000
      9       3.1573      2.00000
     10       3.3530      2.00000
     11       4.1382      2.00000
     12       5.2980      2.00000
     13       5.4453      2.00000
     14       5.6940      2.00000
     15       5.9901      2.00000
     16       6.0942      2.00000
     17      12.4519      0.00000
     18      12.8713      0.00000
     19      13.4798      0.00000
     20      15.1796      0.00000
     21      15.8840      0.00000
     22      16.5823      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6734      2.00000
      2      -6.2060      2.00000
      3      -5.8118      2.00000
      4      -5.8050      2.00000
      5      -4.0534      2.00000
      6      -3.6649      2.00000
      7      -2.5702      2.00000
      8      -0.6477      2.00000
      9       3.2550      2.00000
     10       3.3455      2.00000
     11       3.9967      2.00000
     12       5.1592      2.00000
     13       5.5430      2.00000
     14       7.2082      2.00000
     15       7.9220      2.00000
     16      10.1960      0.05717
     17      11.2566      0.00000
     18      13.2838      0.00000
     19      13.4285      0.00000
     20      14.3783      0.00000
     21      15.6321      0.00000
     22      16.4226      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4083      2.00000
      2      -7.0727      2.00000
      3      -6.3102      2.00000
      4      -5.5015      2.00000
      5      -3.1384      2.00000
      6      -2.4613      2.00000
      7      -2.1816      2.00000
      8      -1.8897      2.00000
      9       2.0175      2.00000
     10       3.7188      2.00000
     11       3.9485      2.00000
     12       4.6685      2.00000
     13       5.7719      2.00000
     14       6.7948      2.00000
     15       8.7201      2.00000
     16       9.5500      2.00000
     17      11.5797      0.00000
     18      13.5973      0.00000
     19      14.0773      0.00000
     20      14.2222      0.00000
     21      16.2809      0.00000
     22      16.3603      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9003      2.00000
      2      -7.5179      2.00000
      3      -7.0804      2.00000
      4      -6.8754      2.00000
      5      -0.7442      2.00000
      6       0.3594      2.00000
      7       0.6256      2.00000
      8       1.7715      2.00000
      9       1.9915      2.00000
     10       2.6000      2.00000
     11       3.4426      2.00000
     12       3.6140      2.00000
     13       4.4762      2.00000
     14       6.2843      2.00000
     15       8.0972      2.00000
     16       8.2580      2.00000
     17      10.1394      0.27044
     18      13.4540      0.00000
     19      14.1785      0.00000
     20      15.2301      0.00000
     21      16.0023      0.00000
     22      17.4949      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5104      2.00000
      2      -8.1538      2.00000
      3      -5.1182      2.00000
      4      -5.0451      2.00000
      5      -3.3760      2.00000
      6      -1.7358      2.00000
      7       0.5667      2.00000
      8       0.8502      2.00000
      9       3.2390      2.00000
     10       3.9335      2.00000
     11       3.9804      2.00000
     12       4.6385      2.00000
     13       5.3713      2.00000
     14       5.9781      2.00000
     15       6.7313      2.00000
     16       6.9010      2.00000
     17      12.6105      0.00000
     18      13.1253      0.00000
     19      14.6483      0.00000
     20      15.0765      0.00000
     21      15.8225      0.00000
     22      16.1805      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0687      2.00000
      2      -6.8312      2.00000
      3      -6.3194      2.00000
      4      -4.9979      2.00000
      5      -2.7395      2.00000
      6      -2.4899      2.00000
      7      -1.7904      2.00000
      8       0.9806      2.00000
      9       1.1090      2.00000
     10       1.5813      2.00000
     11       1.6495      2.00000
     12       4.7195      2.00000
     13       5.1170      2.00000
     14       7.4155      2.00000
     15       7.5018      2.00000
     16       9.5412      2.00000
     17      12.8756      0.00000
     18      14.4128      0.00000
     19      14.7268      0.00000
     20      14.8941      0.00000
     21      17.2039      0.00000
     22      17.5388      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0593      2.00000
      2      -6.7378      2.00000
      3      -6.6871      2.00000
      4      -4.4740      2.00000
      5      -3.9195      2.00000
      6      -0.9881      2.00000
      7      -0.5782      2.00000
      8      -0.1554      2.00000
      9      -0.0294      2.00000
     10       2.4118      2.00000
     11       2.6099      2.00000
     12       3.2124      2.00000
     13       4.3421      2.00000
     14       5.8894      2.00000
     15       8.6850      2.00000
     16      11.9836      0.00000
     17      12.7278      0.00000
     18      13.4202      0.00000
     19      14.2642      0.00000
     20      14.6518      0.00000
     21      17.7125      0.00000
     22      18.0039      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5272      2.00000
      2      -8.0660      2.00000
      3      -5.5046      2.00000
      4      -5.1603      2.00000
      5      -3.3375      2.00000
      6       0.4388      2.00000
      7       0.5815      2.00000
      8       1.2214      2.00000
      9       1.6706      2.00000
     10       2.7982      2.00000
     11       3.5752      2.00000
     12       3.8347      2.00000
     13       4.8759      2.00000
     14       5.5455      2.00000
     15       7.1908      2.00000
     16       9.5741      2.00000
     17      12.0847      0.00000
     18      13.5759      0.00000
     19      14.1106      0.00000
     20      14.7740      0.00000
     21      15.6097      0.00000
     22      17.0127      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
  9.485  12.596   0.000  -0.001   0.001  -0.002   0.005  -0.002
 12.596  16.727   0.001  -0.002   0.001  -0.003   0.007  -0.002
  0.000   0.001  -3.710   0.000   0.001   7.267  -0.000  -0.001
 -0.001  -0.002   0.000  -3.709  -0.002  -0.000   7.267   0.003
  0.001   0.001   0.001  -0.002  -3.709  -0.001   0.003   7.266
 -0.002  -0.003   7.267  -0.000  -0.001 -16.332  -0.001   0.002
  0.005   0.007  -0.000   7.267   0.003  -0.001 -16.337  -0.005
 -0.002  -0.002  -0.001   0.003   7.266   0.002  -0.005 -16.332
 total augmentation occupancy for first ion, spin component:           1
  6.953  -3.002   0.107  -0.373   0.012   0.016  -0.053   0.003
 -3.002   1.411  -0.055   0.245  -0.018  -0.008   0.026  -0.002
  0.107  -0.055   1.665  -0.100  -0.008   0.143  -0.012  -0.003
 -0.373   0.245  -0.100   1.275   0.057  -0.012   0.087   0.018
  0.012  -0.018  -0.008   0.057   1.553  -0.003   0.017   0.130
  0.016  -0.008   0.143  -0.012  -0.003   0.014  -0.001  -0.000
 -0.053   0.026  -0.012   0.087   0.017  -0.001   0.008   0.002
  0.003  -0.002  -0.003   0.018   0.130  -0.000   0.002   0.013


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


    CHARGE:  cpu time    0.0706: real time    0.0706
    FORLOC:  cpu time    0.0034: real time    0.0034
    FORNL :  cpu time    0.1690: real time    0.1690
    STRESS:  cpu time    0.3918: real time    0.3918
    FORCOR:  cpu time    0.0381: real time    0.0381
    FORHAR:  cpu time    0.0093: real time    0.0093
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -404.71059  -348.69911  -615.60813   -25.20632   -45.83314    94.36416
  Hartree    47.14262    55.05172     2.88722    -6.22240    -6.24194    19.39136
  E(xc)    -120.01182  -119.91188  -120.52539    -0.12465     0.01147     0.48906
  Local    -107.45440  -162.06295   132.66193    29.02312    46.36039  -105.48905
  n-local   -22.68321   -24.09627   -23.21945    -0.86308     0.36285     2.00427
  augment    -2.59876    -2.63934    -2.60043     0.02153     0.01520    -0.04070
  Kinetic   493.21401   495.11841   522.86525     5.27856     4.24712   -33.28956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.11223     3.75050     7.45091     1.90677    -1.07805   -22.57046
  in kB    -206.73954   126.85655   252.01885    64.49437   -36.46377  -763.42150
  external pressure =       57.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.297E+01 0.625E+01 -.220E+02   -.341E+01 -.730E+01 0.236E+02   0.783E+00 -.578E+00 -.192E+01   -.321E-03 0.143E-03 -.317E-03
   -.297E+01 -.625E+01 0.220E+02   0.341E+01 0.730E+01 -.236E+02   -.783E+00 0.578E+00 0.192E+01   0.321E-03 -.143E-03 0.317E-03
   0.297E+01 0.625E+01 -.220E+02   -.341E+01 -.730E+01 0.236E+02   0.783E+00 -.578E+00 -.192E+01   -.321E-03 0.143E-03 -.317E-03
   -.297E+01 -.625E+01 0.220E+02   0.341E+01 0.730E+01 -.236E+02   -.783E+00 0.578E+00 0.192E+01   0.321E-03 -.143E-03 0.317E-03
   0.297E+01 0.625E+01 -.220E+02   -.341E+01 -.730E+01 0.236E+02   0.783E+00 -.578E+00 -.192E+01   -.321E-03 0.143E-03 -.317E-03
   -.297E+01 -.625E+01 0.220E+02   0.341E+01 0.730E+01 -.236E+02   -.783E+00 0.578E+00 0.192E+01   0.321E-03 -.143E-03 0.317E-03
   0.297E+01 0.625E+01 -.220E+02   -.341E+01 -.730E+01 0.236E+02   0.783E+00 -.578E+00 -.192E+01   -.321E-03 0.143E-03 -.317E-03
   -.297E+01 -.625E+01 0.220E+02   0.341E+01 0.730E+01 -.236E+02   -.783E+00 0.578E+00 0.192E+01   0.321E-03 -.143E-03 0.317E-03
 -----------------------------------------------------------------------------------------------
   0.230E-12 -.107E-11 -.102E-11   -.320E-13 -.444E-14 0.000E+00   -.333E-15 0.000E+00 -.155E-14   0.718E-14 -.232E-15 -.765E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79031     -1.96426     -1.01670         0.341152     -1.633456     -0.316041
      2.20054     -2.56391     -0.96505        -0.341152      1.633456      0.316041
      2.07156     -0.57174      1.32634         0.341152     -1.633456     -0.316041
      3.48180     -1.17139      1.37799        -0.341152      1.633456      0.316041
      1.62401      0.32076     -1.14171         0.341152     -1.633456     -0.316041
      3.03424     -0.27889     -1.09006        -0.341152      1.633456      0.316041
      3.25562     -1.56900     -0.47858         0.341152     -1.633456     -0.316041
      4.66586     -2.16865     -0.42693        -0.341152      1.633456      0.316041
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.78960557 eV

  energy  without entropy=      -65.78705546  energy(sigma->0) =      -65.78833051
 
 d Force = 0.2131245E-02[ 0.108E-02, 0.318E-02]  d Energy = 0.2190016E-02-0.588E-04
 d Force =-0.6796128E+00[-0.686E+00,-0.673E+00]  d Ewald  =-0.6796431E+00 0.302E-04


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


    POTLOK:  cpu time    0.0396: real time    0.0396


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




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


    WAVPRE:  cpu time    0.0085: real time    0.0085
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0333: real time    0.0333
     LOOP+:  cpu time    4.5367: real time    4.5375


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


    POTLOK:  cpu time    0.0389: real time    0.0389
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.7267: real time    0.7268
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8229: real time    0.8230

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.2649706E-02  (-0.2077660E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6906290 magnetization 

 Broyden mixing:
  rms(total) = 0.70495E-03    rms(broyden)= 0.70450E-03
  rms(prec ) = 0.13526E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1368.96951283
  -Hartree energ DENC   =      -105.10190875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.33364778
  PAW double counting   =      2827.41182531    -2832.69969411
  entropy T*S    EENTRO =        -0.00254460
  eigenvalues    EBANDS =        14.04372223
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.79225476 eV

  energy without entropy =      -65.78971016  energy(sigma->0) =      -65.79098246


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0298: real time    0.0298
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6501: real time    0.6502
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0493: real time    0.0493
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7329: real time    0.7416

 eigenvalue-minimisations  :  1846
 total energy-change (2. order) :-0.1851330E-05  (-0.2565431E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6906488 magnetization 

 Broyden mixing:
  rms(total) = 0.46954E-03    rms(broyden)= 0.46951E-03
  rms(prec ) = 0.86242E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7804
  1.7804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1368.96951283
  -Hartree energ DENC   =      -105.10503213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.33389788
  PAW double counting   =      2827.58219304    -2832.87018963
  entropy T*S    EENTRO =        -0.00254471
  eigenvalues    EBANDS =        14.04672155
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.79225661 eV

  energy without entropy =      -65.78971190  energy(sigma->0) =      -65.79098426


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0374
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.4586: real time    0.4587
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4902: real time    0.4903

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.3001221E-06  (-0.1168662E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6906488 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1368.96951283
  -Hartree energ DENC   =      -105.10895750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.33420806
  PAW double counting   =      2827.97683537    -2833.26501429
  entropy T*S    EENTRO =        -0.00254492
  eigenvalues    EBANDS =        14.05051960
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.79225631 eV

  energy without entropy =      -65.78971139  energy(sigma->0) =      -65.79098385


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2521       2 -46.2521       3 -46.2521       4 -46.2521       5 -46.2521
       6 -46.2521       7 -46.2521       8 -46.2521
 
 
 
 E-fermi :  10.0582     XC(G=0): -13.1315     alpha+bet :-16.9267

 Fermi energy:        10.0582165028

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4192      2.00000
      2      -7.0474      2.00000
      3      -5.5408      2.00000
      4      -3.5079      2.00000
      5      -2.8240      2.00000
      6      -1.5484      2.00000
      7      -0.9264      2.00000
      8       1.0141      2.00000
      9       2.3638      2.00000
     10       3.1681      2.00000
     11       4.4402      2.00000
     12       4.9793      2.00000
     13       5.0256      2.00000
     14       5.5019      2.00000
     15       7.0628      2.00000
     16       9.5404      2.00000
     17       9.9773      1.74760
     18      12.5959      0.00000
     19      12.7088      0.00000
     20      14.9240      0.00000
     21      16.3651      0.00000
     22      16.5623      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8639      2.00000
      2      -7.1664      2.00000
      3      -6.1160      2.00000
      4      -4.4813      2.00000
      5      -2.4450      2.00000
      6      -1.4213      2.00000
      7      -0.1068      2.00000
      8       0.8205      2.00000
      9       1.5245      2.00000
     10       2.1897      2.00000
     11       3.2034      2.00000
     12       3.8523      2.00000
     13       4.7599      2.00000
     14       4.8687      2.00000
     15       5.1472      2.00000
     16       6.8894      2.00000
     17      12.0531      0.00000
     18      12.2767      0.00000
     19      15.0958      0.00000
     20      17.4475      0.00000
     21      17.6076      0.00000
     22      18.8870      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0035      2.00000
      2      -6.9784      2.00000
      3      -5.3702      2.00000
      4      -5.2425      2.00000
      5      -2.6737      2.00000
      6      -0.5520      2.00000
      7      -0.3126      2.00000
      8       0.4053      2.00000
      9       1.6169      2.00000
     10       2.4839      2.00000
     11       2.7636      2.00000
     12       3.2279      2.00000
     13       4.2405      2.00000
     14       4.3292      2.00000
     15       6.1037      2.00000
     16       7.6393      2.00000
     17      11.0697      0.00000
     18      14.0458      0.00000
     19      16.8335      0.00000
     20      17.1037      0.00000
     21      17.2337      0.00000
     22      17.2402      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4682      2.00000
      2      -6.8303      2.00000
      3      -5.6281      2.00000
      4      -3.4959      2.00000
      5      -3.1734      2.00000
      6      -1.2199      2.00000
      7      -0.2231      2.00000
      8       1.1186      2.00000
      9       2.4135      2.00000
     10       2.5804      2.00000
     11       2.7680      2.00000
     12       4.1122      2.00000
     13       5.3733      2.00000
     14       6.4980      2.00000
     15       7.4278      2.00000
     16       9.3515      2.00000
     17      10.3634      0.00002
     18      13.8733      0.00000
     19      14.2037      0.00000
     20      14.7113      0.00000
     21      15.7488      0.00000
     22      15.9887      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4815      2.00000
      2      -9.2751      2.00000
      3      -5.3196      2.00000
      4      -3.3778      2.00000
      5      -1.9746      2.00000
      6      -0.9083      2.00000
      7       0.7150      2.00000
      8       1.2012      2.00000
      9       1.6068      2.00000
     10       2.8064      2.00000
     11       2.8369      2.00000
     12       5.0788      2.00000
     13       5.1318      2.00000
     14       5.4333      2.00000
     15       5.7352      2.00000
     16       9.6442      2.00000
     17      11.1455      0.00000
     18      12.5078      0.00000
     19      12.7532      0.00000
     20      16.8231      0.00000
     21      17.1981      0.00000
     22      18.1084      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8828      2.00000
      2      -8.0574      2.00000
      3      -6.5392      2.00000
      4      -5.1409      2.00000
      5      -2.8827      2.00000
      6      -0.7677      2.00000
      7       0.8637      2.00000
      8       0.9701      2.00000
      9       1.5872      2.00000
     10       2.1027      2.00000
     11       2.5688      2.00000
     12       3.5858      2.00000
     13       4.6471      2.00000
     14       4.7816      2.00000
     15       7.1168      2.00000
     16       8.7378      2.00000
     17       9.8504      1.99671
     18      12.8829      0.00000
     19      13.8482      0.00000
     20      17.1181      0.00000
     21      18.3993      0.00000
     22      18.4994      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2132      2.00000
      2      -7.5650      2.00000
      3      -6.1728      2.00000
      4      -5.9868      2.00000
      5      -0.8637      2.00000
      6      -0.8092      2.00000
      7      -0.2691      2.00000
      8       1.1064      2.00000
      9       1.1128      2.00000
     10       1.1569      2.00000
     11       1.3892      2.00000
     12       4.3186      2.00000
     13       5.0270      2.00000
     14       6.3220      2.00000
     15       6.6353      2.00000
     16       8.0388      2.00000
     17       9.7090      2.00000
     18      14.5000      0.00000
     19      14.8237      0.00000
     20      16.3246      0.00000
     21      17.2849      0.00000
     22      17.8387      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5913      2.00000
      2      -9.1302      2.00000
      3      -5.5917      2.00000
      4      -2.8200      2.00000
      5      -1.6272      2.00000
      6      -0.0622      2.00000
      7       0.0517      2.00000
      8       0.2385      2.00000
      9       1.2475      2.00000
     10       3.0435      2.00000
     11       3.1796      2.00000
     12       4.0456      2.00000
     13       4.1326      2.00000
     14       5.3531      2.00000
     15       8.2919      2.00000
     16       8.8487      2.00000
     17       9.8220      1.99916
     18      15.0776      0.00000
     19      15.1580      0.00000
     20      16.4695      0.00000
     21      16.7775      0.00000
     22      17.1167      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8013      2.00000
      2      -8.7405      2.00000
      3      -4.4847      2.00000
      4      -3.8791      2.00000
      5      -2.8767      2.00000
      6      -1.6632      2.00000
      7      -0.5558      2.00000
      8       1.9553      2.00000
      9       2.5160      2.00000
     10       3.6455      2.00000
     11       4.1113      2.00000
     12       4.4484      2.00000
     13       4.6679      2.00000
     14       6.0892      2.00000
     15       6.8370      2.00000
     16       7.2562      2.00000
     17      11.3891      0.00000
     18      13.4323      0.00000
     19      14.7565      0.00000
     20      15.1197      0.00000
     21      16.3631      0.00000
     22      16.7146      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4193      2.00000
      2      -7.1395      2.00000
      3      -6.3019      2.00000
      4      -5.2957      2.00000
      5      -2.5454      2.00000
      6      -2.1791      2.00000
      7      -0.9240      2.00000
      8       1.9285      2.00000
      9       2.3212      2.00000
     10       2.6113      2.00000
     11       2.6855      2.00000
     12       4.1544      2.00000
     13       4.2391      2.00000
     14       5.4039      2.00000
     15       6.7390      2.00000
     16       8.4532      2.00000
     17      11.0304      0.00000
     18      13.0922      0.00000
     19      14.9280      0.00000
     20      15.8038      0.00000
     21      16.6792      0.00000
     22      17.0114      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1593      2.00000
      2      -7.6574      2.00000
      3      -6.9471      2.00000
      4      -4.4864      2.00000
      5      -2.1109      2.00000
      6      -0.5860      2.00000
      7      -0.4340      2.00000
      8       0.4789      2.00000
      9       0.4814      2.00000
     10       2.4690      2.00000
     11       2.6393      2.00000
     12       3.5066      2.00000
     13       5.2136      2.00000
     14       5.6790      2.00000
     15       5.6810      2.00000
     16      10.6071      0.00000
     17      11.0935      0.00000
     18      12.2479      0.00000
     19      14.4422      0.00000
     20      16.4395      0.00000
     21      16.6804      0.00000
     22      17.4740      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7254      2.00000
      2      -8.9117      2.00000
      3      -5.0661      2.00000
      4      -3.7999      2.00000
      5      -2.1009      2.00000
      6      -0.1957      2.00000
      7       0.3914      2.00000
      8       0.8276      2.00000
      9       1.2224      2.00000
     10       3.1320      2.00000
     11       3.4724      2.00000
     12       3.7423      2.00000
     13       4.5538      2.00000
     14       5.1551      2.00000
     15       7.7086      2.00000
     16       9.6525      2.00000
     17      11.1199      0.00000
     18      12.8887      0.00000
     19      14.7617      0.00000
     20      15.2079      0.00000
     21      16.1084      0.00000
     22      17.4443      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5255      2.00000
      2      -6.3572      2.00000
      3      -5.0441      2.00000
      4      -3.7669      2.00000
      5      -3.6078      2.00000
      6      -2.3733      2.00000
      7      -1.9380      2.00000
      8       2.2136      2.00000
      9       3.6189      2.00000
     10       3.8289      2.00000
     11       3.8787      2.00000
     12       4.2079      2.00000
     13       5.6656      2.00000
     14       6.1131      2.00000
     15       7.3889      2.00000
     16       8.2535      2.00000
     17       9.6406      2.00000
     18      13.4950      0.00000
     19      13.6094      0.00000
     20      14.5963      0.00000
     21      15.6661      0.00000
     22      16.6404      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0401      2.00000
      2      -7.0795      2.00000
      3      -4.9862      2.00000
      4      -4.0154      2.00000
      5      -3.4176      2.00000
      6      -3.1172      2.00000
      7      -0.5904      2.00000
      8       1.5373      2.00000
      9       2.4219      2.00000
     10       2.9130      2.00000
     11       3.1268      2.00000
     12       3.2399      2.00000
     13       3.4955      2.00000
     14       5.4066      2.00000
     15       6.8691      2.00000
     16       6.9634      2.00000
     17      10.9085      0.00000
     18      13.5537      0.00000
     19      16.3569      0.00000
     20      16.4134      0.00000
     21      16.4766      0.00000
     22      17.5249      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9861      2.00000
      2      -7.2828      2.00000
      3      -5.4777      2.00000
      4      -4.2480      2.00000
      5      -2.6567      2.00000
      6      -1.9319      2.00000
      7       0.3374      2.00000
      8       0.8012      2.00000
      9       0.9480      2.00000
     10       2.2270      2.00000
     11       2.7436      2.00000
     12       3.4392      2.00000
     13       4.5034      2.00000
     14       4.6575      2.00000
     15       5.1449      2.00000
     16       9.6660      2.00000
     17      11.9688      0.00000
     18      12.6345      0.00000
     19      14.4455      0.00000
     20      16.6425      0.00000
     21      17.0582      0.00000
     22      17.6711      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5133      2.00000
      2      -6.5555      2.00000
      3      -5.0253      2.00000
      4      -4.3178      2.00000
      5      -3.5201      2.00000
      6      -1.9112      2.00000
      7       0.5715      2.00000
      8       1.2541      2.00000
      9       2.5126      2.00000
     10       2.5789      2.00000
     11       2.7704      2.00000
     12       4.6008      2.00000
     13       5.6095      2.00000
     14       6.0054      2.00000
     15       7.2201      2.00000
     16      10.4396      0.00000
     17      10.9218      0.00000
     18      12.2909      0.00000
     19      13.2691      0.00000
     20      13.7118      0.00000
     21      16.2812      0.00000
     22      17.1071      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2513      2.00000
      2      -8.5003      2.00000
      3      -6.6253      2.00000
      4      -3.2148      2.00000
      5      -2.7915      2.00000
      6      -1.2695      2.00000
      7      -0.4172      2.00000
      8       1.4282      2.00000
      9       2.4513      2.00000
     10       3.2304      2.00000
     11       4.0170      2.00000
     12       4.1725      2.00000
     13       5.4307      2.00000
     14       6.0632      2.00000
     15       6.9621      2.00000
     16       7.6115      2.00000
     17      11.4056      0.00000
     18      12.1034      0.00000
     19      13.4944      0.00000
     20      17.1317      0.00000
     21      17.3916      0.00000
     22      17.8531      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7182      2.00000
      2      -7.1405      2.00000
      3      -6.2806      2.00000
      4      -6.1626      2.00000
      5      -1.8007      2.00000
      6      -1.5443      2.00000
      7      -0.9842      2.00000
      8       0.4160      2.00000
      9       0.4817      2.00000
     10       1.2686      2.00000
     11       1.8985      2.00000
     12       4.0002      2.00000
     13       5.7795      2.00000
     14       6.3596      2.00000
     15       8.4736      2.00000
     16       8.5480      2.00000
     17      12.4233      0.00000
     18      12.8583      0.00000
     19      14.7340      0.00000
     20      17.3145      0.00000
     21      17.4331      0.00000
     22      18.2243      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9203      2.00000
      2      -7.2772      2.00000
      3      -6.0868      2.00000
      4      -5.3974      2.00000
      5      -3.3638      2.00000
      6      -0.4177      2.00000
      7      -0.3388      2.00000
      8      -0.2068      2.00000
      9       0.5116      2.00000
     10       1.5167      2.00000
     11       2.4452      2.00000
     12       2.7256      2.00000
     13       4.9873      2.00000
     14       5.3400      2.00000
     15       9.2831      2.00000
     16      10.6056      0.00000
     17      12.7496      0.00000
     18      12.7668      0.00000
     19      15.3270      0.00000
     20      16.4811      0.00000
     21      16.7741      0.00000
     22      18.9250      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3319      2.00000
      2      -8.4859      2.00000
      3      -6.3629      2.00000
      4      -3.9384      2.00000
      5      -1.8473      2.00000
      6      -1.7005      2.00000
      7       0.5425      2.00000
      8       1.7441      2.00000
      9       2.4312      2.00000
     10       2.7133      2.00000
     11       3.1754      2.00000
     12       3.2512      2.00000
     13       4.9860      2.00000
     14       5.2846      2.00000
     15       6.9223      2.00000
     16      10.6102      0.00000
     17      11.6803      0.00000
     18      12.2549      0.00000
     19      14.6056      0.00000
     20      15.8313      0.00000
     21      16.1099      0.00000
     22      16.8440      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1755      2.00000
      2      -8.6230      2.00000
      3      -8.0527      2.00000
      4      -5.1706      2.00000
      5      -1.8370      2.00000
      6       0.4210      2.00000
      7       1.2796      2.00000
      8       1.7023      2.00000
      9       1.7450      2.00000
     10       3.0670      2.00000
     11       3.5003      2.00000
     12       4.9542      2.00000
     13       4.9705      2.00000
     14       5.6880      2.00000
     15       6.3487      2.00000
     16       8.1221      2.00000
     17      10.5789      0.00000
     18      11.3564      0.00000
     19      14.2443      0.00000
     20      16.5593      0.00000
     21      17.1728      0.00000
     22      18.1119      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6515      2.00000
      2      -7.5977      2.00000
      3      -6.7594      2.00000
      4      -5.4029      2.00000
      5      -3.7913      2.00000
      6      -3.3293      2.00000
      7      -1.4427      2.00000
      8      -0.5394      2.00000
      9       2.5150      2.00000
     10       2.9979      2.00000
     11       3.6777      2.00000
     12       5.2337      2.00000
     13       6.8983      2.00000
     14       6.9757      2.00000
     15       7.5795      2.00000
     16       8.9067      2.00000
     17       9.8528      1.99633
     18      12.9548      0.00000
     19      14.1332      0.00000
     20      16.0236      0.00000
     21      16.5347      0.00000
     22      17.0873      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9854      2.00000
      2      -7.3126      2.00000
      3      -7.0512      2.00000
      4      -5.0530      2.00000
      5      -3.1303      2.00000
      6      -2.7988      2.00000
      7      -1.8572      2.00000
      8      -1.4636      2.00000
      9       2.3326      2.00000
     10       3.6459      2.00000
     11       3.7916      2.00000
     12       4.2998      2.00000
     13       5.1788      2.00000
     14       6.7897      2.00000
     15       9.3867      2.00000
     16       9.9299      1.93048
     17      10.3933      0.00000
     18      12.7326      0.00000
     19      15.1202      0.00000
     20      15.1340      0.00000
     21      15.3141      0.00000
     22      17.8676      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3160      2.00000
      2      -8.4806      2.00000
      3      -8.1352      2.00000
      4      -5.0185      2.00000
      5      -1.3209      2.00000
      6       0.4612      2.00000
      7       1.3934      2.00000
      8       1.5947      2.00000
      9       2.0906      2.00000
     10       2.1735      2.00000
     11       3.5494      2.00000
     12       3.9065      2.00000
     13       4.2328      2.00000
     14       4.9874      2.00000
     15       7.3011      2.00000
     16       9.5365      2.00000
     17      10.4947      0.00000
     18      12.4140      0.00000
     19      15.2167      0.00000
     20      16.2305      0.00000
     21      16.6299      0.00000
     22      17.7423      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9557      2.00000
      2      -7.3262      2.00000
      3      -7.0209      2.00000
      4      -6.8542      2.00000
      5      -0.9556      2.00000
      6      -0.9083      2.00000
      7      -0.6969      2.00000
      8       2.9932      2.00000
      9       3.1584      2.00000
     10       3.3490      2.00000
     11       4.1339      2.00000
     12       5.3012      2.00000
     13       5.4453      2.00000
     14       5.6958      2.00000
     15       5.9853      2.00000
     16       6.0982      2.00000
     17      12.4482      0.00000
     18      12.8679      0.00000
     19      13.4780      0.00000
     20      15.1810      0.00000
     21      15.8831      0.00000
     22      16.5834      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6742      2.00000
      2      -6.2052      2.00000
      3      -5.8126      2.00000
      4      -5.8056      2.00000
      5      -4.0571      2.00000
      6      -3.6656      2.00000
      7      -2.5710      2.00000
      8      -0.6465      2.00000
      9       3.2515      2.00000
     10       3.3445      2.00000
     11       3.9983      2.00000
     12       5.1560      2.00000
     13       5.5442      2.00000
     14       7.2113      2.00000
     15       7.9153      2.00000
     16      10.1993      0.04601
     17      11.2547      0.00000
     18      13.2813      0.00000
     19      13.4286      0.00000
     20      14.3784      0.00000
     21      15.6286      0.00000
     22      16.4222      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4086      2.00000
      2      -7.0741      2.00000
      3      -6.3110      2.00000
      4      -5.5025      2.00000
      5      -3.1385      2.00000
      6      -2.4617      2.00000
      7      -2.1797      2.00000
      8      -1.8924      2.00000
      9       2.0140      2.00000
     10       3.7146      2.00000
     11       3.9474      2.00000
     12       4.6692      2.00000
     13       5.7758      2.00000
     14       6.7890      2.00000
     15       8.7245      2.00000
     16       9.5470      2.00000
     17      11.5811      0.00000
     18      13.5934      0.00000
     19      14.0777      0.00000
     20      14.2235      0.00000
     21      16.2818      0.00000
     22      16.3597      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9008      2.00000
      2      -7.5185      2.00000
      3      -7.0814      2.00000
      4      -6.8761      2.00000
      5      -0.7434      2.00000
      6       0.3594      2.00000
      7       0.6275      2.00000
      8       1.7667      2.00000
      9       1.9882      2.00000
     10       2.5945      2.00000
     11       3.4387      2.00000
     12       3.6137      2.00000
     13       4.4761      2.00000
     14       6.2904      2.00000
     15       8.1016      2.00000
     16       8.2583      2.00000
     17      10.1340      0.28369
     18      13.4487      0.00000
     19      14.1792      0.00000
     20      15.2316      0.00000
     21      16.0007      0.00000
     22      17.4957      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5109      2.00000
      2      -8.1543      2.00000
      3      -5.1198      2.00000
      4      -5.0455      2.00000
      5      -3.3756      2.00000
      6      -1.7390      2.00000
      7       0.5650      2.00000
      8       0.8501      2.00000
      9       3.2410      2.00000
     10       3.9298      2.00000
     11       3.9773      2.00000
     12       4.6396      2.00000
     13       5.3737      2.00000
     14       5.9770      2.00000
     15       6.7348      2.00000
     16       6.8961      2.00000
     17      12.6073      0.00000
     18      13.1214      0.00000
     19      14.6502      0.00000
     20      15.0732      0.00000
     21      15.8228      0.00000
     22      16.1805      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0694      2.00000
      2      -6.8316      2.00000
      3      -6.3193      2.00000
      4      -4.9996      2.00000
      5      -2.7429      2.00000
      6      -2.4900      2.00000
      7      -1.7920      2.00000
      8       0.9829      2.00000
      9       1.1099      2.00000
     10       1.5810      2.00000
     11       1.6474      2.00000
     12       4.7201      2.00000
     13       5.1125      2.00000
     14       7.4090      2.00000
     15       7.5049      2.00000
     16       9.5452      2.00000
     17      12.8716      0.00000
     18      14.4149      0.00000
     19      14.7231      0.00000
     20      14.8927      0.00000
     21      17.2035      0.00000
     22      17.5415      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0597      2.00000
      2      -6.7391      2.00000
      3      -6.6880      2.00000
      4      -4.4743      2.00000
      5      -3.9204      2.00000
      6      -0.9863      2.00000
      7      -0.5807      2.00000
      8      -0.1555      2.00000
      9      -0.0327      2.00000
     10       2.4134      2.00000
     11       2.6098      2.00000
     12       3.2121      2.00000
     13       4.3378      2.00000
     14       5.8842      2.00000
     15       8.6888      2.00000
     16      11.9891      0.00000
     17      12.7234      0.00000
     18      13.4194      0.00000
     19      14.2669      0.00000
     20      14.6465      0.00000
     21      17.7148      0.00000
     22      18.0020      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5276      2.00000
      2      -8.0666      2.00000
      3      -5.5060      2.00000
      4      -5.1617      2.00000
      5      -3.3367      2.00000
      6       0.4411      2.00000
      7       0.5782      2.00000
      8       1.2207      2.00000
      9       1.6705      2.00000
     10       2.7950      2.00000
     11       3.5709      2.00000
     12       3.8299      2.00000
     13       4.8760      2.00000
     14       5.5478      2.00000
     15       7.1940      2.00000
     16       9.5739      2.00000
     17      12.0830      0.00000
     18      13.5752      0.00000
     19      14.1132      0.00000
     20      14.7687      0.00000
     21      15.6097      0.00000
     22      17.0167      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
  9.485  12.596   0.000  -0.001   0.001  -0.002   0.005  -0.002
 12.596  16.727   0.001  -0.002   0.001  -0.003   0.007  -0.002
  0.000   0.001  -3.710   0.000   0.001   7.267  -0.000  -0.001
 -0.001  -0.002   0.000  -3.709  -0.002  -0.000   7.267   0.003
  0.001   0.001   0.001  -0.002  -3.709  -0.001   0.003   7.266
 -0.002  -0.003   7.267  -0.000  -0.001 -16.332  -0.001   0.002
  0.005   0.007  -0.000   7.267   0.003  -0.001 -16.337  -0.005
 -0.002  -0.002  -0.001   0.003   7.266   0.002  -0.005 -16.332
 total augmentation occupancy for first ion, spin component:           1
  6.955  -3.003   0.107  -0.373   0.011   0.016  -0.053   0.002
 -3.003   1.411  -0.055   0.244  -0.018  -0.008   0.026  -0.002
  0.107  -0.055   1.665  -0.100  -0.008   0.143  -0.012  -0.003
 -0.373   0.244  -0.100   1.275   0.057  -0.012   0.087   0.018
  0.011  -0.018  -0.008   0.057   1.554  -0.003   0.017   0.130
  0.016  -0.008   0.143  -0.012  -0.003   0.014  -0.001  -0.000
 -0.053   0.026  -0.012   0.087   0.017  -0.001   0.008   0.002
  0.002  -0.002  -0.003   0.018   0.130  -0.000   0.002   0.013


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


    CHARGE:  cpu time    0.0515: real time    0.0515
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1174: real time    0.1174
    STRESS:  cpu time    0.2973: real time    0.2973
    FORCOR:  cpu time    0.0306: real time    0.0306
    FORHAR:  cpu time    0.0078: real time    0.0078
    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   110.98991   110.98991   110.98991
  Ewald    -404.50512  -348.49994  -615.96624   -24.98979   -45.81055    94.42977
  Hartree    47.18632    55.09910     2.82299    -6.18609    -6.24472    19.39959
  E(xc)    -120.01320  -119.91335  -120.52893    -0.12409     0.01139     0.48893
  Local    -107.67636  -162.28453   133.04475    28.80105    46.34989  -105.54685
  n-local   -22.68554   -24.10049   -23.23249    -0.86291     0.36071     2.00298
  augment    -2.59945    -2.64006    -2.60081     0.02138     0.01517    -0.04078
  Kinetic   493.18075   495.08538   522.97869     5.25122     4.26000   -33.28179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.12269     3.73602     7.50786     1.91076    -1.05810   -22.54815
  in kB    -207.09320   126.36674   253.94513    64.62954   -35.78913  -762.66665
  external pressure =       57.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.293E+01 0.623E+01 -.220E+02   -.337E+01 -.728E+01 0.236E+02   0.784E+00 -.576E+00 -.192E+01   -.179E-03 -.369E-04 -.183E-03
   -.293E+01 -.623E+01 0.220E+02   0.337E+01 0.728E+01 -.236E+02   -.784E+00 0.576E+00 0.192E+01   0.179E-03 0.369E-04 0.183E-03
   0.293E+01 0.623E+01 -.220E+02   -.337E+01 -.728E+01 0.236E+02   0.784E+00 -.576E+00 -.192E+01   -.179E-03 -.369E-04 -.183E-03
   -.293E+01 -.623E+01 0.220E+02   0.337E+01 0.728E+01 -.236E+02   -.784E+00 0.576E+00 0.192E+01   0.179E-03 0.369E-04 0.183E-03
   0.293E+01 0.623E+01 -.220E+02   -.337E+01 -.728E+01 0.236E+02   0.784E+00 -.576E+00 -.192E+01   -.179E-03 -.369E-04 -.183E-03
   -.293E+01 -.623E+01 0.220E+02   0.337E+01 0.728E+01 -.236E+02   -.784E+00 0.576E+00 0.192E+01   0.179E-03 0.369E-04 0.183E-03
   0.293E+01 0.623E+01 -.220E+02   -.337E+01 -.728E+01 0.236E+02   0.784E+00 -.576E+00 -.192E+01   -.179E-03 -.369E-04 -.183E-03
   -.293E+01 -.623E+01 0.220E+02   0.337E+01 0.728E+01 -.236E+02   -.784E+00 0.576E+00 0.192E+01   0.179E-03 0.369E-04 0.183E-03
 -----------------------------------------------------------------------------------------------
   0.396E-12 -.296E-11 -.419E-11   0.266E-14 -.888E-15 0.000E+00   -.222E-15 -.222E-15 0.888E-15   0.477E-14 0.584E-13 0.930E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79025     -1.96442     -1.01700         0.344254     -1.626209     -0.316266
      2.20060     -2.56375     -0.96475        -0.344254      1.626209      0.316266
      2.07150     -0.57190      1.32604         0.344254     -1.626209     -0.316266
      3.48186     -1.17123      1.37830        -0.344254      1.626209      0.316266
      1.62395      0.32060     -1.14201         0.344254     -1.626209     -0.316266
      3.03430     -0.27873     -1.08976        -0.344254      1.626209      0.316266
      3.25556     -1.56916     -0.47888         0.344254     -1.626209     -0.316266
      4.66591     -2.16849     -0.42663        -0.344254      1.626209      0.316266
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.79225631 eV

  energy  without entropy=      -65.78971139  energy(sigma->0) =      -65.79098385
 
 d Force = 0.2650132E-02[ 0.265E-02, 0.266E-02]  d Energy = 0.2650747E-02-0.615E-06
 d Force =-0.4651986E-01[-0.465E-01,-0.465E-01]  d Ewald  =-0.4651988E-01 0.121E-07


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


    POTLOK:  cpu time    0.0334: real time    0.0334


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.002651  1 .order   -0.002650   -0.002655   -0.002645
  (g-gl).g = 0.142E+00      g.g   = 0.111E+01  gl.gl    = 0.854E+00
 g(Force)  = 0.111E+01   g(Stress)= 0.000E+00 ortho     = 0.203E+00
 gamma     =   0.16630
 trial     =   0.00231
 opt step  =   0.00926  (harmonic =   0.61647) maximal distance =0.00121444
 next E    =   -66.143128   (d E  =  -0.35352)


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


    WAVPRE:  cpu time    0.0073: real time    0.0073
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0278: real time    0.0278
     LOOP+:  cpu time    2.6269: real time    2.6358


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


    POTLOK:  cpu time    0.0336: real time    0.0336
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.7107: real time    0.7107
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0742: real time    0.0742
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8230: real time    0.8230

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.7878751E-02  (-0.1867279E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6909392 magnetization 

 Broyden mixing:
  rms(total) = 0.21301E-02    rms(broyden)= 0.21288E-02
  rms(prec ) = 0.40309E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1368.82972837
  -Hartree energ DENC   =      -105.16895548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.33800215
  PAW double counting   =      2827.99737046    -2833.28554062
  entropy T*S    EENTRO =        -0.00258150
  eigenvalues    EBANDS =        13.95908778
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.80013537 eV

  energy without entropy =      -65.79755386  energy(sigma->0) =      -65.79884462


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0401
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.9362: real time    0.9362
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.1115: real time    0.1123
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.0928: real time    1.0936

 eigenvalue-minimisations  :  1846
 total energy-change (2. order) :-0.1574980E-04  (-0.2266126E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6909990 magnetization 

 Broyden mixing:
  rms(total) = 0.14180E-02    rms(broyden)= 0.14179E-02
  rms(prec ) = 0.25758E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8160
  1.8160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1368.82972837
  -Hartree energ DENC   =      -105.17835008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.33875713
  PAW double counting   =      2828.59596203    -2833.88450944
  entropy T*S    EENTRO =        -0.00258132
  eigenvalues    EBANDS =        13.96808873
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.80015112 eV

  energy without entropy =      -65.79756979  energy(sigma->0) =      -65.79886045


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0369
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.6001: real time    0.6001
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0492: real time    0.0492
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6905: real time    0.6906

 eigenvalue-minimisations  :  1658
 total energy-change (2. order) : 0.3013911E-05  (-0.1123216E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6909752 magnetization 

 Broyden mixing:
  rms(total) = 0.19824E-03    rms(broyden)= 0.19820E-03
  rms(prec ) = 0.32345E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6196
  1.0384  2.2009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1368.82972837
  -Hartree energ DENC   =      -105.19038657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.33971326
  PAW double counting   =      2829.88655245    -2835.17564978
  entropy T*S    EENTRO =        -0.00258133
  eigenvalues    EBANDS =        13.97972202
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.80014810 eV

  energy without entropy =      -65.79756677  energy(sigma->0) =      -65.79885744


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.4615: real time    0.4615
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4930: real time    0.4930

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.1121268E-06  (-0.1288613E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6909752 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1368.82972837
  -Hartree energ DENC   =      -105.18940814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.33963872
  PAW double counting   =      2829.94285481    -2835.23191256
  entropy T*S    EENTRO =        -0.00258139
  eigenvalues    EBANDS =        13.97877851
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.80014821 eV

  energy without entropy =      -65.79756682  energy(sigma->0) =      -65.79885752


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2525       2 -46.2525       3 -46.2525       4 -46.2525       5 -46.2525
       6 -46.2525       7 -46.2525       8 -46.2525
 
 
 
 E-fermi :  10.0478     XC(G=0): -13.1311     alpha+bet :-16.9267

 Fermi energy:        10.0478055441

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4204      2.00000
      2      -7.0501      2.00000
      3      -5.5427      2.00000
      4      -3.5103      2.00000
      5      -2.8235      2.00000
      6      -1.5533      2.00000
      7      -0.9375      2.00000
      8       1.0148      2.00000
      9       2.3562      2.00000
     10       3.1760      2.00000
     11       4.4291      2.00000
     12       4.9837      2.00000
     13       5.0348      2.00000
     14       5.5027      2.00000
     15       7.0437      2.00000
     16       9.5350      2.00000
     17       9.9671      1.74599
     18      12.6149      0.00000
     19      12.7000      0.00000
     20      14.9230      0.00000
     21      16.3856      0.00000
     22      16.5604      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8653      2.00000
      2      -7.1683      2.00000
      3      -6.1197      2.00000
      4      -4.4802      2.00000
      5      -2.4550      2.00000
      6      -1.4187      2.00000
      7      -0.1108      2.00000
      8       0.8111      2.00000
      9       1.5283      2.00000
     10       2.1901      2.00000
     11       3.1918      2.00000
     12       3.8481      2.00000
     13       4.7680      2.00000
     14       4.8597      2.00000
     15       5.1496      2.00000
     16       6.8882      2.00000
     17      12.0605      0.00000
     18      12.2780      0.00000
     19      15.0878      0.00000
     20      17.4425      0.00000
     21      17.6205      0.00000
     22      18.8828      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0049      2.00000
      2      -6.9805      2.00000
      3      -5.3716      2.00000
      4      -5.2472      2.00000
      5      -2.6768      2.00000
      6      -0.5483      2.00000
      7      -0.3193      2.00000
      8       0.4096      2.00000
      9       1.6095      2.00000
     10       2.4807      2.00000
     11       2.7515      2.00000
     12       3.2211      2.00000
     13       4.2432      2.00000
     14       4.3244      2.00000
     15       6.1101      2.00000
     16       7.6394      2.00000
     17      11.0712      0.00000
     18      14.0536      0.00000
     19      16.8228      0.00000
     20      17.0957      0.00000
     21      17.2304      0.00000
     22      17.2423      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4694      2.00000
      2      -6.8327      2.00000
      3      -5.6311      2.00000
      4      -3.4996      2.00000
      5      -3.1737      2.00000
      6      -1.2221      2.00000
      7      -0.2340      2.00000
      8       1.1169      2.00000
      9       2.4241      2.00000
     10       2.5714      2.00000
     11       2.7738      2.00000
     12       4.1026      2.00000
     13       5.3758      2.00000
     14       6.4788      2.00000
     15       7.4341      2.00000
     16       9.3463      2.00000
     17      10.3566      0.00001
     18      13.8892      0.00000
     19      14.1964      0.00000
     20      14.7110      0.00000
     21      15.7411      0.00000
     22      16.0066      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4828      2.00000
      2      -9.2768      2.00000
      3      -5.3213      2.00000
      4      -3.3828      2.00000
      5      -1.9768      2.00000
      6      -0.9167      2.00000
      7       0.7157      2.00000
      8       1.1977      2.00000
      9       1.6055      2.00000
     10       2.8044      2.00000
     11       2.8383      2.00000
     12       5.0767      2.00000
     13       5.1412      2.00000
     14       5.4255      2.00000
     15       5.7210      2.00000
     16       9.6496      2.00000
     17      11.1411      0.00000
     18      12.5056      0.00000
     19      12.7406      0.00000
     20      16.8238      0.00000
     21      17.2130      0.00000
     22      18.1106      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8843      2.00000
      2      -8.0598      2.00000
      3      -6.5417      2.00000
      4      -5.1389      2.00000
      5      -2.8946      2.00000
      6      -0.7696      2.00000
      7       0.8693      2.00000
      8       0.9671      2.00000
      9       1.5823      2.00000
     10       2.1036      2.00000
     11       2.5699      2.00000
     12       3.5762      2.00000
     13       4.6399      2.00000
     14       4.7666      2.00000
     15       7.1272      2.00000
     16       8.7568      2.00000
     17       9.8368      1.99716
     18      12.8745      0.00000
     19      13.8539      0.00000
     20      17.1100      0.00000
     21      18.4049      0.00000
     22      18.5155      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2148      2.00000
      2      -7.5662      2.00000
      3      -6.1771      2.00000
      4      -5.9886      2.00000
      5      -0.8723      2.00000
      6      -0.8026      2.00000
      7      -0.2741      2.00000
      8       1.1040      2.00000
      9       1.1122      2.00000
     10       1.1492      2.00000
     11       1.3894      2.00000
     12       4.3096      2.00000
     13       5.0141      2.00000
     14       6.3203      2.00000
     15       6.6500      2.00000
     16       8.0461      2.00000
     17       9.6975      2.00000
     18      14.5088      0.00000
     19      14.8171      0.00000
     20      16.3189      0.00000
     21      17.2778      0.00000
     22      17.8388      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5926      2.00000
      2      -9.1317      2.00000
      3      -5.5953      2.00000
      4      -2.8219      2.00000
      5      -1.6323      2.00000
      6      -0.0645      2.00000
      7       0.0431      2.00000
      8       0.2362      2.00000
      9       1.2536      2.00000
     10       3.0466      2.00000
     11       3.1713      2.00000
     12       4.0359      2.00000
     13       4.1462      2.00000
     14       5.3352      2.00000
     15       8.2964      2.00000
     16       8.8512      2.00000
     17       9.8106      1.99921
     18      15.0763      0.00000
     19      15.1467      0.00000
     20      16.4611      0.00000
     21      16.7705      0.00000
     22      17.1373      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8026      2.00000
      2      -8.7421      2.00000
      3      -4.4853      2.00000
      4      -3.8825      2.00000
      5      -2.8799      2.00000
      6      -1.6744      2.00000
      7      -0.5578      2.00000
      8       1.9529      2.00000
      9       2.5236      2.00000
     10       3.6363      2.00000
     11       4.1141      2.00000
     12       4.4588      2.00000
     13       4.6562      2.00000
     14       6.0862      2.00000
     15       6.8234      2.00000
     16       7.2634      2.00000
     17      11.3780      0.00000
     18      13.4222      0.00000
     19      14.7456      0.00000
     20      15.1211      0.00000
     21      16.3750      0.00000
     22      16.7115      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4211      2.00000
      2      -7.1412      2.00000
      3      -6.3023      2.00000
      4      -5.2992      2.00000
      5      -2.5460      2.00000
      6      -2.1887      2.00000
      7      -0.9280      2.00000
      8       1.9320      2.00000
      9       2.3247      2.00000
     10       2.6080      2.00000
     11       2.6766      2.00000
     12       4.1455      2.00000
     13       4.2407      2.00000
     14       5.4117      2.00000
     15       6.7211      2.00000
     16       8.4687      2.00000
     17      11.0179      0.00000
     18      13.0867      0.00000
     19      14.9309      0.00000
     20      15.8178      0.00000
     21      16.6684      0.00000
     22      17.0127      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1606      2.00000
      2      -7.6595      2.00000
      3      -6.9505      2.00000
      4      -4.4882      2.00000
      5      -2.1137      2.00000
      6      -0.5836      2.00000
      7      -0.4287      2.00000
      8       0.4696      2.00000
      9       0.4719      2.00000
     10       2.4570      2.00000
     11       2.6374      2.00000
     12       3.5041      2.00000
     13       5.2169      2.00000
     14       5.6657      2.00000
     15       5.6917      2.00000
     16      10.6122      0.00000
     17      11.0854      0.00000
     18      12.2485      0.00000
     19      14.4501      0.00000
     20      16.4415      0.00000
     21      16.6766      0.00000
     22      17.4803      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7267      2.00000
      2      -8.9133      2.00000
      3      -5.0706      2.00000
      4      -3.8031      2.00000
      5      -2.1019      2.00000
      6      -0.1947      2.00000
      7       0.3995      2.00000
      8       0.8169      2.00000
      9       1.2161      2.00000
     10       3.1254      2.00000
     11       3.4655      2.00000
     12       3.7293      2.00000
     13       4.5485      2.00000
     14       5.1679      2.00000
     15       7.7143      2.00000
     16       9.6516      2.00000
     17      11.1050      0.00000
     18      12.8864      0.00000
     19      14.7605      0.00000
     20      15.2145      0.00000
     21      16.0958      0.00000
     22      17.4563      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5267      2.00000
      2      -6.3602      2.00000
      3      -5.0462      2.00000
      4      -3.7668      2.00000
      5      -3.6064      2.00000
      6      -2.3775      2.00000
      7      -1.9522      2.00000
      8       2.2131      2.00000
      9       3.6153      2.00000
     10       3.8388      2.00000
     11       3.8815      2.00000
     12       4.1971      2.00000
     13       5.6714      2.00000
     14       6.1171      2.00000
     15       7.3751      2.00000
     16       8.2423      2.00000
     17       9.6327      2.00000
     18      13.4952      0.00000
     19      13.5984      0.00000
     20      14.6116      0.00000
     21      15.6605      0.00000
     22      16.6579      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0416      2.00000
      2      -7.0809      2.00000
      3      -4.9901      2.00000
      4      -4.0185      2.00000
      5      -3.4195      2.00000
      6      -3.1174      2.00000
      7      -0.6003      2.00000
      8       1.5305      2.00000
      9       2.4176      2.00000
     10       2.9136      2.00000
     11       3.1254      2.00000
     12       3.2453      2.00000
     13       3.4975      2.00000
     14       5.4053      2.00000
     15       6.8530      2.00000
     16       6.9703      2.00000
     17      10.9065      0.00000
     18      13.5637      0.00000
     19      16.3522      0.00000
     20      16.4064      0.00000
     21      16.4674      0.00000
     22      17.5275      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9874      2.00000
      2      -7.2854      2.00000
      3      -5.4813      2.00000
      4      -4.2526      2.00000
      5      -2.6533      2.00000
      6      -1.9299      2.00000
      7       0.3265      2.00000
      8       0.7905      2.00000
      9       0.9517      2.00000
     10       2.2157      2.00000
     11       2.7497      2.00000
     12       3.4353      2.00000
     13       4.4932      2.00000
     14       4.6566      2.00000
     15       5.1503      2.00000
     16       9.6642      2.00000
     17      11.9756      0.00000
     18      12.6437      0.00000
     19      14.4401      0.00000
     20      16.6377      0.00000
     21      17.0639      0.00000
     22      17.6601      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5145      2.00000
      2      -6.5585      2.00000
      3      -5.0282      2.00000
      4      -4.3226      2.00000
      5      -3.5191      2.00000
      6      -1.9130      2.00000
      7       0.5732      2.00000
      8       1.2504      2.00000
      9       2.5109      2.00000
     10       2.5689      2.00000
     11       2.7603      2.00000
     12       4.6093      2.00000
     13       5.5951      2.00000
     14       6.0055      2.00000
     15       7.2268      2.00000
     16      10.4384      0.00000
     17      10.9073      0.00000
     18      12.2821      0.00000
     19      13.2681      0.00000
     20      13.7382      0.00000
     21      16.2930      0.00000
     22      17.0982      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2527      2.00000
      2      -8.5019      2.00000
      3      -6.6284      2.00000
      4      -3.2177      2.00000
      5      -2.7933      2.00000
      6      -1.2690      2.00000
      7      -0.4249      2.00000
      8       1.4189      2.00000
      9       2.4553      2.00000
     10       3.2272      2.00000
     11       4.0184      2.00000
     12       4.1617      2.00000
     13       5.4414      2.00000
     14       6.0434      2.00000
     15       6.9695      2.00000
     16       7.6145      2.00000
     17      11.3955      0.00000
     18      12.1065      0.00000
     19      13.4894      0.00000
     20      17.1197      0.00000
     21      17.4158      0.00000
     22      17.8503      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7200      2.00000
      2      -7.1413      2.00000
      3      -6.2850      2.00000
      4      -6.1638      2.00000
      5      -1.8068      2.00000
      6      -1.5541      2.00000
      7      -0.9776      2.00000
      8       0.4120      2.00000
      9       0.4812      2.00000
     10       1.2674      2.00000
     11       1.8966      2.00000
     12       4.0045      2.00000
     13       5.7656      2.00000
     14       6.3429      2.00000
     15       8.4856      2.00000
     16       8.5570      2.00000
     17      12.4261      0.00000
     18      12.8465      0.00000
     19      14.7243      0.00000
     20      17.3206      0.00000
     21      17.4511      0.00000
     22      18.2155      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9217      2.00000
      2      -7.2803      2.00000
      3      -6.0900      2.00000
      4      -5.3951      2.00000
      5      -3.3756      2.00000
      6      -0.4198      2.00000
      7      -0.3395      2.00000
      8      -0.2025      2.00000
      9       0.5058      2.00000
     10       1.5233      2.00000
     11       2.4479      2.00000
     12       2.7199      2.00000
     13       4.9734      2.00000
     14       5.3239      2.00000
     15       9.2927      2.00000
     16      10.6224      0.00000
     17      12.7353      0.00000
     18      12.7679      0.00000
     19      15.3124      0.00000
     20      16.4769      0.00000
     21      16.7766      0.00000
     22      18.9116      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3332      2.00000
      2      -8.4878      2.00000
      3      -6.3650      2.00000
      4      -3.9441      2.00000
      5      -1.8493      2.00000
      6      -1.7003      2.00000
      7       0.5359      2.00000
      8       1.7481      2.00000
      9       2.4250      2.00000
     10       2.7114      2.00000
     11       3.1722      2.00000
     12       3.2541      2.00000
     13       4.9738      2.00000
     14       5.2739      2.00000
     15       6.9287      2.00000
     16      10.6213      0.00000
     17      11.6762      0.00000
     18      12.2475      0.00000
     19      14.6044      0.00000
     20      15.8406      0.00000
     21      16.0947      0.00000
     22      16.8355      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1770      2.00000
      2      -8.6251      2.00000
      3      -8.0543      2.00000
      4      -5.1731      2.00000
      5      -1.8375      2.00000
      6       0.4115      2.00000
      7       1.2678      2.00000
      8       1.7058      2.00000
      9       1.7435      2.00000
     10       3.0661      2.00000
     11       3.4986      2.00000
     12       4.9433      2.00000
     13       4.9536      2.00000
     14       5.7006      2.00000
     15       6.3542      2.00000
     16       8.1411      2.00000
     17      10.5636      0.00000
     18      11.3463      0.00000
     19      14.2396      0.00000
     20      16.5628      0.00000
     21      17.1750      0.00000
     22      18.1378      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6548      2.00000
      2      -7.5996      2.00000
      3      -6.7591      2.00000
      4      -5.4052      2.00000
      5      -3.7928      2.00000
      6      -3.3386      2.00000
      7      -1.4379      2.00000
      8      -0.5421      2.00000
      9       2.5053      2.00000
     10       2.9946      2.00000
     11       3.6797      2.00000
     12       5.2196      2.00000
     13       6.8820      2.00000
     14       6.9926      2.00000
     15       7.5900      2.00000
     16       8.8935      2.00000
     17       9.8617      1.99151
     18      12.9500      0.00000
     19      14.1263      0.00000
     20      16.0243      0.00000
     21      16.5285      0.00000
     22      17.0922      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9870      2.00000
      2      -7.3164      2.00000
      3      -7.0514      2.00000
      4      -5.0562      2.00000
      5      -3.1390      2.00000
      6      -2.8001      2.00000
      7      -1.8520      2.00000
      8      -1.4653      2.00000
      9       2.3304      2.00000
     10       3.6344      2.00000
     11       3.7829      2.00000
     12       4.3025      2.00000
     13       5.1847      2.00000
     14       6.7727      2.00000
     15       9.4016      2.00000
     16       9.9230      1.92246
     17      10.4005      0.00000
     18      12.7260      0.00000
     19      15.1146      0.00000
     20      15.1266      0.00000
     21      15.3096      0.00000
     22      17.8693      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3174      2.00000
      2      -8.4822      2.00000
      3      -8.1375      2.00000
      4      -5.0213      2.00000
      5      -1.3227      2.00000
      6       0.4529      2.00000
      7       1.3942      2.00000
      8       1.5990      2.00000
      9       2.0776      2.00000
     10       2.1726      2.00000
     11       3.5445      2.00000
     12       3.8904      2.00000
     13       4.2459      2.00000
     14       4.9796      2.00000
     15       7.3047      2.00000
     16       9.5550      2.00000
     17      10.4853      0.00000
     18      12.3967      0.00000
     19      15.2167      0.00000
     20      16.2248      0.00000
     21      16.6393      0.00000
     22      17.7338      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9573      2.00000
      2      -7.3281      2.00000
      3      -7.0226      2.00000
      4      -6.8557      2.00000
      5      -0.9581      2.00000
      6      -0.9171      2.00000
      7      -0.6999      2.00000
      8       2.9924      2.00000
      9       3.1618      2.00000
     10       3.3370      2.00000
     11       4.1211      2.00000
     12       5.3109      2.00000
     13       5.4456      2.00000
     14       5.7010      2.00000
     15       5.9708      2.00000
     16       6.1103      2.00000
     17      12.4369      0.00000
     18      12.8577      0.00000
     19      13.4725      0.00000
     20      15.1852      0.00000
     21      15.8802      0.00000
     22      16.5864      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6766      2.00000
      2      -6.2028      2.00000
      3      -5.8151      2.00000
      4      -5.8075      2.00000
      5      -4.0684      2.00000
      6      -3.6676      2.00000
      7      -2.5736      2.00000
      8      -0.6429      2.00000
      9       3.2413      2.00000
     10       3.3415      2.00000
     11       4.0029      2.00000
     12       5.1466      2.00000
     13       5.5480      2.00000
     14       7.2207      2.00000
     15       7.8954      2.00000
     16      10.2093      0.02237
     17      11.2490      0.00000
     18      13.2741      0.00000
     19      13.4285      0.00000
     20      14.3787      0.00000
     21      15.6180      0.00000
     22      16.4210      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4096      2.00000
      2      -7.0784      2.00000
      3      -6.3132      2.00000
      4      -5.5053      2.00000
      5      -3.1388      2.00000
      6      -2.4628      2.00000
      7      -2.1740      2.00000
      8      -1.9006      2.00000
      9       2.0036      2.00000
     10       3.7022      2.00000
     11       3.9444      2.00000
     12       4.6714      2.00000
     13       5.7875      2.00000
     14       6.7716      2.00000
     15       8.7378      2.00000
     16       9.5380      2.00000
     17      11.5851      0.00000
     18      13.5819      0.00000
     19      14.0791      0.00000
     20      14.2273      0.00000
     21      16.2843      0.00000
     22      16.3579      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9022      2.00000
      2      -7.5203      2.00000
      3      -7.0843      2.00000
      4      -6.8781      2.00000
      5      -0.7410      2.00000
      6       0.3597      2.00000
      7       0.6330      2.00000
      8       1.7523      2.00000
      9       1.9782      2.00000
     10       2.5783      2.00000
     11       3.4270      2.00000
     12       3.6129      2.00000
     13       4.4756      2.00000
     14       6.3085      2.00000
     15       8.1149      2.00000
     16       8.2592      2.00000
     17      10.1179      0.32129
     18      13.4327      0.00000
     19      14.1815      0.00000
     20      15.2361      0.00000
     21      15.9957      0.00000
     22      17.4981      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5123      2.00000
      2      -8.1559      2.00000
      3      -5.1245      2.00000
      4      -5.0466      2.00000
      5      -3.3747      2.00000
      6      -1.7488      2.00000
      7       0.5599      2.00000
      8       0.8500      2.00000
      9       3.2470      2.00000
     10       3.9189      2.00000
     11       3.9681      2.00000
     12       4.6429      2.00000
     13       5.3811      2.00000
     14       5.9735      2.00000
     15       6.7452      2.00000
     16       6.8815      2.00000
     17      12.5975      0.00000
     18      13.1100      0.00000
     19      14.6560      0.00000
     20      15.0633      0.00000
     21      15.8238      0.00000
     22      16.1808      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0713      2.00000
      2      -6.8329      2.00000
      3      -6.3192      2.00000
      4      -5.0046      2.00000
      5      -2.7531      2.00000
      6      -2.4901      2.00000
      7      -1.7968      2.00000
      8       0.9897      2.00000
      9       1.1128      2.00000
     10       1.5803      2.00000
     11       1.6411      2.00000
     12       4.7221      2.00000
     13       5.0989      2.00000
     14       7.3892      2.00000
     15       7.5142      2.00000
     16       9.5574      2.00000
     17      12.8593      0.00000
     18      14.4212      0.00000
     19      14.7122      0.00000
     20      14.8886      0.00000
     21      17.2022      0.00000
     22      17.5495      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0610      2.00000
      2      -6.7429      2.00000
      3      -6.6907      2.00000
      4      -4.4751      2.00000
      5      -3.9229      2.00000
      6      -0.9811      2.00000
      7      -0.5880      2.00000
      8      -0.1560      2.00000
      9      -0.0425      2.00000
     10       2.4182      2.00000
     11       2.6098      2.00000
     12       3.2112      2.00000
     13       4.3250      2.00000
     14       5.8687      2.00000
     15       8.7003      2.00000
     16      12.0055      0.00000
     17      12.7106      0.00000
     18      13.4171      0.00000
     19      14.2749      0.00000
     20      14.6304      0.00000
     21      17.7218      0.00000
     22      17.9961      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5289      2.00000
      2      -8.0684      2.00000
      3      -5.5101      2.00000
      4      -5.1658      2.00000
      5      -3.3342      2.00000
      6       0.4479      2.00000
      7       0.5682      2.00000
      8       1.2186      2.00000
      9       1.6705      2.00000
     10       2.7853      2.00000
     11       3.5581      2.00000
     12       3.8155      2.00000
     13       4.8764      2.00000
     14       5.5548      2.00000
     15       7.2034      2.00000
     16       9.5733      2.00000
     17      12.0778      0.00000
     18      13.5731      0.00000
     19      14.1211      0.00000
     20      14.7527      0.00000
     21      15.6099      0.00000
     22      17.0286      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
  9.485  12.596   0.000  -0.001   0.001  -0.002   0.005  -0.001
 12.596  16.727   0.001  -0.002   0.001  -0.003   0.007  -0.002
  0.000   0.001  -3.710   0.000   0.001   7.267  -0.000  -0.001
 -0.001  -0.002   0.000  -3.709  -0.002  -0.000   7.267   0.003
  0.001   0.001   0.001  -0.002  -3.709  -0.001   0.003   7.266
 -0.002  -0.003   7.267  -0.000  -0.001 -16.332  -0.001   0.002
  0.005   0.007  -0.000   7.267   0.003  -0.001 -16.337  -0.005
 -0.001  -0.002  -0.001   0.003   7.266   0.002  -0.005 -16.331
 total augmentation occupancy for first ion, spin component:           1
  6.959  -3.005   0.105  -0.373   0.009   0.016  -0.053   0.002
 -3.005   1.412  -0.054   0.244  -0.017  -0.008   0.026  -0.002
  0.105  -0.054   1.666  -0.099  -0.007   0.143  -0.012  -0.003
 -0.373   0.244  -0.099   1.274   0.057  -0.012   0.087   0.018
  0.009  -0.017  -0.007   0.057   1.555  -0.003   0.018   0.130
  0.016  -0.008   0.143  -0.012  -0.003   0.014  -0.001  -0.000
 -0.053   0.026  -0.012   0.087   0.018  -0.001   0.008   0.002
  0.002  -0.002  -0.003   0.018   0.130  -0.000   0.002   0.013


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


    CHARGE:  cpu time    0.0487: real time    0.0487
    FORLOC:  cpu time    0.0023: real time    0.0023
    FORNL :  cpu time    0.1174: real time    0.1174
    STRESS:  cpu time    0.2604: real time    0.2604
    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   110.98991   110.98991   110.98991
  Ewald    -403.88918  -347.90401  -617.03833   -24.33868   -45.74202    94.62576
  Hartree    47.31770    55.23997     2.63114    -6.07795    -6.25273    19.42398
  E(xc)    -120.01745  -119.91783  -120.53964    -0.12242     0.01112     0.48861
  Local    -108.34443  -162.94596   134.18960    28.13599    46.31683  -105.71848
  n-local   -22.69260   -24.11334   -23.27050    -0.86284     0.35416     1.99950
  augment    -2.60153    -2.64222    -2.60195     0.02094     0.01509    -0.04101
  Kinetic   493.08163   494.98927   523.31453     5.17037     4.29832   -33.26226
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.15595     3.69580     7.67476     1.92542    -0.99922   -22.48391
  in kB    -208.21849   125.00651   259.59034    65.12531   -33.79757  -760.49386
  external pressure =       58.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.281E+01 0.618E+01 -.219E+02   -.324E+01 -.721E+01 0.235E+02   0.784E+00 -.572E+00 -.193E+01   -.250E-03 -.511E-04 -.200E-03
   -.281E+01 -.618E+01 0.219E+02   0.324E+01 0.721E+01 -.235E+02   -.784E+00 0.572E+00 0.193E+01   0.250E-03 0.511E-04 0.200E-03
   0.281E+01 0.618E+01 -.219E+02   -.324E+01 -.721E+01 0.235E+02   0.784E+00 -.572E+00 -.193E+01   -.250E-03 -.511E-04 -.200E-03
   -.281E+01 -.618E+01 0.219E+02   0.324E+01 0.721E+01 -.235E+02   -.784E+00 0.572E+00 0.193E+01   0.250E-03 0.511E-04 0.200E-03
   0.281E+01 0.618E+01 -.219E+02   -.324E+01 -.721E+01 0.235E+02   0.784E+00 -.572E+00 -.193E+01   -.250E-03 -.511E-04 -.200E-03
   -.281E+01 -.618E+01 0.219E+02   0.324E+01 0.721E+01 -.235E+02   -.784E+00 0.572E+00 0.193E+01   0.250E-03 0.511E-04 0.200E-03
   0.281E+01 0.618E+01 -.219E+02   -.324E+01 -.721E+01 0.235E+02   0.784E+00 -.572E+00 -.193E+01   -.250E-03 -.511E-04 -.200E-03
   -.281E+01 -.618E+01 0.219E+02   0.324E+01 0.721E+01 -.235E+02   -.784E+00 0.572E+00 0.193E+01   0.250E-03 0.511E-04 0.200E-03
 -----------------------------------------------------------------------------------------------
   -.747E-12 0.210E-12 -.136E-11   -.226E-13 -.888E-15 0.142E-13   0.111E-15 -.111E-15 0.444E-15   0.586E-14 -.371E-13 -.685E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79007     -1.96489     -1.01791         0.353945     -1.604698     -0.316556
      2.20078     -2.56328     -0.96384        -0.353945      1.604698      0.316556
      2.07133     -0.57236      1.32513         0.353945     -1.604698     -0.316556
      3.48203     -1.17076      1.37921        -0.353945      1.604698      0.316556
      1.62377      0.32013     -1.14292         0.353945     -1.604698     -0.316556
      3.03448     -0.27827     -1.08885        -0.353945      1.604698      0.316556
      3.25539     -1.56963     -0.47979         0.353945     -1.604698     -0.316556
      4.66609     -2.16802     -0.42572        -0.353945      1.604698      0.316556
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.80014821 eV

  energy  without entropy=      -65.79756682  energy(sigma->0) =      -65.79885752
 
 d Force = 0.7889330E-02[ 0.784E-02, 0.794E-02]  d Energy = 0.7891899E-02-0.257E-05
 d Force =-0.1397841E+00[-0.140E+00,-0.140E+00]  d Ewald  =-0.1397845E+00 0.324E-06


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


    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    0.0223: real time    0.0223
     LOOP+:  cpu time    3.6268: real time    3.6277


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


    POTLOK:  cpu time    0.0273: real time    0.0273
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5957: real time    0.5959
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0652: real time    0.0652
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.6920: real time    0.6922

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.1544335E-01  (-0.7460954E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6915742 magnetization 

 Broyden mixing:
  rms(total) = 0.42273E-02    rms(broyden)= 0.42246E-02
  rms(prec ) = 0.80442E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1368.54915888
  -Hartree energ DENC   =      -105.30965900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.34725249
  PAW double counting   =      2830.17514872    -2835.46419307
  entropy T*S    EENTRO =        -0.00288412
  eigenvalues    EBANDS =        13.79569220
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.81559146 eV

  energy without entropy =      -65.81270733  energy(sigma->0) =      -65.81414939


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0379
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.8760: real time    0.8760
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0713: real time    0.0713
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.9903: real time    0.9903

 eigenvalue-minimisations  :  1846
 total energy-change (2. order) :-0.6161997E-04  (-0.9072107E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6916977 magnetization 

 Broyden mixing:
  rms(total) = 0.28131E-02    rms(broyden)= 0.28129E-02
  rms(prec ) = 0.51433E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8179
  1.8179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1368.54915888
  -Hartree energ DENC   =      -105.32899729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.34880596
  PAW double counting   =      2831.34814597    -2836.63795231
  entropy T*S    EENTRO =        -0.00288202
  eigenvalues    EBANDS =        13.81417529
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.81565308 eV

  energy without entropy =      -65.81277106  energy(sigma->0) =      -65.81421207


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0524
    SETDIJ:  cpu time    0.0044: real time    0.0044
     EDDAV:  cpu time    0.8686: real time    0.8687
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.9800: real time    0.9802

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1304259E-04  (-0.4542185E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6916484 magnetization 

 Broyden mixing:
  rms(total) = 0.38985E-03    rms(broyden)= 0.38978E-03
  rms(prec ) = 0.64222E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6144
  1.0391  2.1898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1368.54915888
  -Hartree energ DENC   =      -105.35410089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.35080006
  PAW double counting   =      2833.84571073    -2839.13665357
  entropy T*S    EENTRO =        -0.00287988
  eigenvalues    EBANDS =        13.83843218
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.81564003 eV

  energy without entropy =      -65.81276016  energy(sigma->0) =      -65.81420010


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0300: real time    0.0300
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5559: real time    0.5560
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5888: real time    0.5888

 eigenvalue-minimisations  :  1486
 total energy-change (2. order) :-0.4033063E-06  (-0.5270297E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6916484 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1368.54915888
  -Hartree energ DENC   =      -105.35200479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.35063965
  PAW double counting   =      2833.94972887    -2839.24058544
  entropy T*S    EENTRO =        -0.00288027
  eigenvalues    EBANDS =        13.83641022
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.81564044 eV

  energy without entropy =      -65.81276017  energy(sigma->0) =      -65.81420030


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2531       2 -46.2531       3 -46.2531       4 -46.2531       5 -46.2531
       6 -46.2531       7 -46.2531       8 -46.2531
 
 
 
 E-fermi :  10.0260     XC(G=0): -13.1303     alpha+bet :-16.9267

 Fermi energy:        10.0259980327

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4229      2.00000
      2      -7.0554      2.00000
      3      -5.5464      2.00000
      4      -3.5152      2.00000
      5      -2.8224      2.00000
      6      -1.5629      2.00000
      7      -0.9597      2.00000
      8       1.0163      2.00000
      9       2.3412      2.00000
     10       3.1920      2.00000
     11       4.4071      2.00000
     12       4.9925      2.00000
     13       5.0531      2.00000
     14       5.5044      2.00000
     15       7.0056      2.00000
     16       9.5239      2.00000
     17       9.9465      1.73912
     18      12.6535      0.00000
     19      12.6825      0.00000
     20      14.9210      0.00000
     21      16.4266      0.00000
     22      16.5566      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8683      2.00000
      2      -7.1720      2.00000
      3      -6.1270      2.00000
      4      -4.4779      2.00000
      5      -2.4750      2.00000
      6      -1.4134      2.00000
      7      -0.1185      2.00000
      8       0.7923      2.00000
      9       1.5359      2.00000
     10       2.1909      2.00000
     11       3.1688      2.00000
     12       3.8397      2.00000
     13       4.7840      2.00000
     14       4.8419      2.00000
     15       5.1545      2.00000
     16       6.8855      2.00000
     17      12.0757      0.00000
     18      12.2807      0.00000
     19      15.0722      0.00000
     20      17.4326      0.00000
     21      17.6464      0.00000
     22      18.8742      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0077      2.00000
      2      -6.9848      2.00000
      3      -5.3745      2.00000
      4      -5.2564      2.00000
      5      -2.6829      2.00000
      6      -0.5411      2.00000
      7      -0.3326      2.00000
      8       0.4183      2.00000
      9       1.5945      2.00000
     10       2.4743      2.00000
     11       2.7273      2.00000
     12       3.2072      2.00000
     13       4.2487      2.00000
     14       4.3154      2.00000
     15       6.1229      2.00000
     16       7.6396      2.00000
     17      11.0743      0.00000
     18      14.0695      0.00000
     19      16.8016      0.00000
     20      17.0797      0.00000
     21      17.2240      0.00000
     22      17.2463      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4718      2.00000
      2      -6.8375      2.00000
      3      -5.6371      2.00000
      4      -3.5068      2.00000
      5      -3.1743      2.00000
      6      -1.2263      2.00000
      7      -0.2558      2.00000
      8       1.1137      2.00000
      9       2.4452      2.00000
     10       2.5536      2.00000
     11       2.7854      2.00000
     12       4.0835      2.00000
     13       5.3811      2.00000
     14       6.4404      2.00000
     15       7.4468      2.00000
     16       9.3358      2.00000
     17      10.3424      0.00001
     18      13.9217      0.00000
     19      14.1820      0.00000
     20      14.7105      0.00000
     21      15.7256      0.00000
     22      16.0422      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4854      2.00000
      2      -9.2802      2.00000
      3      -5.3245      2.00000
      4      -3.3927      2.00000
      5      -1.9811      2.00000
      6      -0.9334      2.00000
      7       0.7170      2.00000
      8       1.1908      2.00000
      9       1.6025      2.00000
     10       2.8004      2.00000
     11       2.8416      2.00000
     12       5.0716      2.00000
     13       5.1599      2.00000
     14       5.4108      2.00000
     15       5.6928      2.00000
     16       9.6599      2.00000
     17      11.1319      0.00000
     18      12.5021      0.00000
     19      12.7155      0.00000
     20      16.8247      0.00000
     21      17.2427      0.00000
     22      18.1146      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8872      2.00000
      2      -8.0645      2.00000
      3      -6.5466      2.00000
      4      -5.1349      2.00000
      5      -2.9184      2.00000
      6      -0.7734      2.00000
      7       0.8806      2.00000
      8       0.9612      2.00000
      9       1.5726      2.00000
     10       2.1056      2.00000
     11       2.5719      2.00000
     12       3.5571      2.00000
     13       4.6257      2.00000
     14       4.7366      2.00000
     15       7.1479      2.00000
     16       8.7944      2.00000
     17       9.8102      1.99772
     18      12.8580      0.00000
     19      13.8652      0.00000
     20      17.0939      0.00000
     21      18.4090      0.00000
     22      18.5478      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2179      2.00000
      2      -7.5687      2.00000
      3      -6.1855      2.00000
      4      -5.9923      2.00000
      5      -0.8893      2.00000
      6      -0.7897      2.00000
      7      -0.2843      2.00000
      8       1.0995      2.00000
      9       1.1112      2.00000
     10       1.1340      2.00000
     11       1.3897      2.00000
     12       4.2915      2.00000
     13       4.9883      2.00000
     14       6.3170      2.00000
     15       6.6792      2.00000
     16       8.0606      2.00000
     17       9.6748      2.00000
     18      14.5262      0.00000
     19      14.8042      0.00000
     20      16.3071      0.00000
     21      17.2638      0.00000
     22      17.8390      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5952      2.00000
      2      -9.1348      2.00000
      3      -5.6025      2.00000
      4      -2.8257      2.00000
      5      -1.6424      2.00000
      6      -0.0692      2.00000
      7       0.0261      2.00000
      8       0.2315      2.00000
      9       1.2657      2.00000
     10       3.0527      2.00000
     11       3.1549      2.00000
     12       4.0167      2.00000
     13       4.1733      2.00000
     14       5.2994      2.00000
     15       8.3052      2.00000
     16       8.8559      2.00000
     17       9.7877      1.99925
     18      15.0743      0.00000
     19      15.1242      0.00000
     20      16.4445      0.00000
     21      16.7565      0.00000
     22      17.1784      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8053      2.00000
      2      -8.7452      2.00000
      3      -4.4864      2.00000
      4      -3.8893      2.00000
      5      -2.8861      2.00000
      6      -1.6965      2.00000
      7      -0.5615      2.00000
      8       1.9483      2.00000
      9       2.5386      2.00000
     10       3.6183      2.00000
     11       4.1197      2.00000
     12       4.4795      2.00000
     13       4.6330      2.00000
     14       6.0800      2.00000
     15       6.7965      2.00000
     16       7.2775      2.00000
     17      11.3559      0.00000
     18      13.4020      0.00000
     19      14.7242      0.00000
     20      15.1238      0.00000
     21      16.3986      0.00000
     22      16.7053      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4247      2.00000
      2      -7.1445      2.00000
      3      -6.3032      2.00000
      4      -5.3062      2.00000
      5      -2.5472      2.00000
      6      -2.2079      2.00000
      7      -0.9359      2.00000
      8       1.9391      2.00000
      9       2.3315      2.00000
     10       2.6016      2.00000
     11       2.6588      2.00000
     12       4.1279      2.00000
     13       4.2439      2.00000
     14       5.4271      2.00000
     15       6.6855      2.00000
     16       8.4996      2.00000
     17      10.9930      0.00000
     18      13.0762      0.00000
     19      14.9366      0.00000
     20      15.8455      0.00000
     21      16.6467      0.00000
     22      17.0154      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1632      2.00000
      2      -7.6636      2.00000
      3      -6.9570      2.00000
      4      -4.4919      2.00000
      5      -2.1192      2.00000
      6      -0.5787      2.00000
      7      -0.4182      2.00000
      8       0.4511      2.00000
      9       0.4531      2.00000
     10       2.4329      2.00000
     11       2.6337      2.00000
     12       3.4991      2.00000
     13       5.2235      2.00000
     14       5.6392      2.00000
     15       5.7129      2.00000
     16      10.6215      0.00000
     17      11.0694      0.00000
     18      12.2508      0.00000
     19      14.4656      0.00000
     20      16.4451      0.00000
     21      16.6691      0.00000
     22      17.4929      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7293      2.00000
      2      -8.9166      2.00000
      3      -5.0795      2.00000
      4      -3.8095      2.00000
      5      -2.1038      2.00000
      6      -0.1925      2.00000
      7       0.4155      2.00000
      8       0.7958      2.00000
      9       1.2037      2.00000
     10       3.1123      2.00000
     11       3.4517      2.00000
     12       3.7035      2.00000
     13       4.5382      2.00000
     14       5.1935      2.00000
     15       7.7258      2.00000
     16       9.6496      2.00000
     17      11.0753      0.00000
     18      12.8816      0.00000
     19      14.7585      0.00000
     20      15.2283      0.00000
     21      16.0709      0.00000
     22      17.4796      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5292      2.00000
      2      -6.3662      2.00000
      3      -5.0504      2.00000
      4      -3.7664      2.00000
      5      -3.6035      2.00000
      6      -2.3858      2.00000
      7      -1.9807      2.00000
      8       2.2121      2.00000
      9       3.6066      2.00000
     10       3.8587      2.00000
     11       3.8886      2.00000
     12       4.1757      2.00000
     13       5.6829      2.00000
     14       6.1251      2.00000
     15       7.3472      2.00000
     16       8.2205      2.00000
     17       9.6165      2.00000
     18      13.4957      0.00000
     19      13.5765      0.00000
     20      14.6424      0.00000
     21      15.6493      0.00000
     22      16.6932      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0447      2.00000
      2      -7.0836      2.00000
      3      -4.9979      2.00000
      4      -4.0250      2.00000
      5      -3.4233      2.00000
      6      -3.1177      2.00000
      7      -0.6199      2.00000
      8       1.5168      2.00000
      9       2.4082      2.00000
     10       2.9155      2.00000
     11       3.1228      2.00000
     12       3.2560      2.00000
     13       3.5013      2.00000
     14       5.4029      2.00000
     15       6.8210      2.00000
     16       6.9840      2.00000
     17      10.9025      0.00000
     18      13.5837      0.00000
     19      16.3429      0.00000
     20      16.3928      0.00000
     21      16.4493      0.00000
     22      17.5322      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9901      2.00000
      2      -7.2906      2.00000
      3      -5.4884      2.00000
      4      -4.2617      2.00000
      5      -2.6465      2.00000
      6      -1.9256      2.00000
      7       0.3047      2.00000
      8       0.7689      2.00000
      9       0.9590      2.00000
     10       2.1933      2.00000
     11       2.7619      2.00000
     12       3.4273      2.00000
     13       4.4730      2.00000
     14       4.6550      2.00000
     15       5.1609      2.00000
     16       9.6600      2.00000
     17      11.9893      0.00000
     18      12.6626      0.00000
     19      14.4295      0.00000
     20      16.6279      0.00000
     21      17.0756      0.00000
     22      17.6383      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5169      2.00000
      2      -6.5644      2.00000
      3      -5.0339      2.00000
      4      -4.3322      2.00000
      5      -3.5171      2.00000
      6      -1.9164      2.00000
      7       0.5757      2.00000
      8       1.2439      2.00000
      9       2.5077      2.00000
     10       2.5490      2.00000
     11       2.7402      2.00000
     12       4.6263      2.00000
     13       5.5660      2.00000
     14       6.0063      2.00000
     15       7.2402      2.00000
     16      10.4359      0.00000
     17      10.8783      0.00000
     18      12.2646      0.00000
     19      13.2662      0.00000
     20      13.7913      0.00000
     21      16.3166      0.00000
     22      17.0805      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2554      2.00000
      2      -8.5049      2.00000
      3      -6.6346      2.00000
      4      -3.2237      2.00000
      5      -2.7968      2.00000
      6      -1.2679      2.00000
      7      -0.4401      2.00000
      8       1.4002      2.00000
      9       2.4633      2.00000
     10       3.2211      2.00000
     11       4.0213      2.00000
     12       4.1401      2.00000
     13       5.4627      2.00000
     14       6.0041      2.00000
     15       6.9841      2.00000
     16       7.6202      2.00000
     17      11.3752      0.00000
     18      12.1134      0.00000
     19      13.4797      0.00000
     20      17.0958      0.00000
     21      17.4641      0.00000
     22      17.8440      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7236      2.00000
      2      -7.1430      2.00000
      3      -6.2937      2.00000
      4      -6.1662      2.00000
      5      -1.8191      2.00000
      6      -1.5736      2.00000
      7      -0.9646      2.00000
      8       0.4042      2.00000
      9       0.4804      2.00000
     10       1.2653      2.00000
     11       1.8930      2.00000
     12       4.0129      2.00000
     13       5.7379      2.00000
     14       6.3097      2.00000
     15       8.5095      2.00000
     16       8.5749      2.00000
     17      12.4320      0.00000
     18      12.8230      0.00000
     19      14.7051      0.00000
     20      17.3326      0.00000
     21      17.4869      0.00000
     22      18.1981      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9244      2.00000
      2      -7.2863      2.00000
      3      -6.0965      2.00000
      4      -5.3905      2.00000
      5      -3.3993      2.00000
      6      -0.4241      2.00000
      7      -0.3408      2.00000
      8      -0.1940      2.00000
      9       0.4943      2.00000
     10       1.5363      2.00000
     11       2.4535      2.00000
     12       2.7087      2.00000
     13       4.9457      2.00000
     14       5.2917      2.00000
     15       9.3117      2.00000
     16      10.6557      0.00000
     17      12.7068      0.00000
     18      12.7701      0.00000
     19      15.2835      0.00000
     20      16.4685      0.00000
     21      16.7816      0.00000
     22      18.8847      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3358      2.00000
      2      -8.4916      2.00000
      3      -6.3691      2.00000
      4      -3.9555      2.00000
      5      -1.8533      2.00000
      6      -1.6999      2.00000
      7       0.5229      2.00000
      8       1.7554      2.00000
      9       2.4132      2.00000
     10       2.7078      2.00000
     11       3.1658      2.00000
     12       3.2596      2.00000
     13       4.9498      2.00000
     14       5.2527      2.00000
     15       6.9414      2.00000
     16      10.6423      0.00000
     17      11.6677      0.00000
     18      12.2342      0.00000
     19      14.6020      0.00000
     20      15.8587      0.00000
     21      16.0644      0.00000
     22      16.8182      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1800      2.00000
      2      -8.6291      2.00000
      3      -8.0574      2.00000
      4      -5.1781      2.00000
      5      -1.8385      2.00000
      6       0.3927      2.00000
      7       1.2445      2.00000
      8       1.7126      2.00000
      9       1.7405      2.00000
     10       3.0644      2.00000
     11       3.4952      2.00000
     12       4.9201      2.00000
     13       4.9217      2.00000
     14       5.7259      2.00000
     15       6.3651      2.00000
     16       8.1790      2.00000
     17      10.5333      0.00000
     18      11.3258      0.00000
     19      14.2305      0.00000
     20      16.5697      0.00000
     21      17.1793      0.00000
     22      18.1895      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6613      2.00000
      2      -7.6033      2.00000
      3      -6.7584      2.00000
      4      -5.4098      2.00000
      5      -3.7956      2.00000
      6      -3.3573      2.00000
      7      -1.4284      2.00000
      8      -0.5473      2.00000
      9       2.4859      2.00000
     10       2.9883      2.00000
     11       3.6838      2.00000
     12       5.1915      2.00000
     13       6.8494      2.00000
     14       7.0262      2.00000
     15       7.6110      2.00000
     16       8.8674      2.00000
     17       9.8793      1.96202
     18      12.9403      0.00000
     19      14.1128      0.00000
     20      16.0255      0.00000
     21      16.5164      0.00000
     22      17.1021      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9902      2.00000
      2      -7.3238      2.00000
      3      -7.0517      2.00000
      4      -5.0628      2.00000
      5      -3.1565      2.00000
      6      -2.8026      2.00000
      7      -1.8419      2.00000
      8      -1.4688      2.00000
      9       2.3261      2.00000
     10       3.6114      2.00000
     11       3.7653      2.00000
     12       4.3083      2.00000
     13       5.1968      2.00000
     14       6.7387      2.00000
     15       9.4312      2.00000
     16       9.9096      1.90034
     17      10.4148      0.00000
     18      12.7125      0.00000
     19      15.1038      0.00000
     20      15.1121      0.00000
     21      15.3003      0.00000
     22      17.8727      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3202      2.00000
      2      -8.4853      2.00000
      3      -8.1419      2.00000
      4      -5.0268      2.00000
      5      -1.3261      2.00000
      6       0.4364      2.00000
      7       1.3958      2.00000
      8       1.6075      2.00000
      9       2.0518      2.00000
     10       2.1709      2.00000
     11       3.5345      2.00000
     12       3.8582      2.00000
     13       4.2720      2.00000
     14       4.9643      2.00000
     15       7.3118      2.00000
     16       9.5920      2.00000
     17      10.4664      0.00000
     18      12.3621      0.00000
     19      15.2169      0.00000
     20      16.2134      0.00000
     21      16.6580      0.00000
     22      17.7161      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9605      2.00000
      2      -7.3319      2.00000
      3      -7.0261      2.00000
      4      -6.8589      2.00000
      5      -0.9628      2.00000
      6      -0.9348      2.00000
      7      -0.7059      2.00000
      8       2.9910      2.00000
      9       3.1685      2.00000
     10       3.3133      2.00000
     11       4.0956      2.00000
     12       5.3302      2.00000
     13       5.4462      2.00000
     14       5.7115      2.00000
     15       5.9418      2.00000
     16       6.1343      2.00000
     17      12.4144      0.00000
     18      12.8374      0.00000
     19      13.4617      0.00000
     20      15.1939      0.00000
     21      15.8747      0.00000
     22      16.5923      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6815      2.00000
      2      -6.1980      2.00000
      3      -5.8200      2.00000
      4      -5.8113      2.00000
      5      -4.0910      2.00000
      6      -3.6716      2.00000
      7      -2.5786      2.00000
      8      -0.6357      2.00000
      9       3.2208      2.00000
     10       3.3357      2.00000
     11       4.0113      2.00000
     12       5.1282      2.00000
     13       5.5557      2.00000
     14       7.2394      2.00000
     15       7.8556      2.00000
     16      10.2292      0.00405
     17      11.2381      0.00000
     18      13.2597      0.00000
     19      13.4280      0.00000
     20      14.3791      0.00000
     21      15.5975      0.00000
     22      16.4188      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4116      2.00000
      2      -7.0868      2.00000
      3      -6.3176      2.00000
      4      -5.5111      2.00000
      5      -3.1394      2.00000
      6      -2.4649      2.00000
      7      -2.1628      2.00000
      8      -1.9170      2.00000
      9       1.9830      2.00000
     10       3.6773      2.00000
     11       3.9385      2.00000
     12       4.6761      2.00000
     13       5.8107      2.00000
     14       6.7367      2.00000
     15       8.7642      2.00000
     16       9.5205      2.00000
     17      11.5927      0.00000
     18      13.5587      0.00000
     19      14.0823      0.00000
     20      14.2348      0.00000
     21      16.2895      0.00000
     22      16.3545      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9050      2.00000
      2      -7.5240      2.00000
      3      -7.0902      2.00000
      4      -6.8820      2.00000
      5      -0.7360      2.00000
      6       0.3604      2.00000
      7       0.6440      2.00000
      8       1.7235      2.00000
      9       1.9582      2.00000
     10       2.5460      2.00000
     11       3.4037      2.00000
     12       3.6113      2.00000
     13       4.4749      2.00000
     14       6.3447      2.00000
     15       8.1415      2.00000
     16       8.2609      2.00000
     17      10.0858      0.39749
     18      13.4006      0.00000
     19      14.1860      0.00000
     20      15.2454      0.00000
     21      15.9858      0.00000
     22      17.5029      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5151      2.00000
      2      -8.1589      2.00000
      3      -5.1340      2.00000
      4      -5.0490      2.00000
      5      -3.3727      2.00000
      6      -1.7683      2.00000
      7       0.5496      2.00000
      8       0.8499      2.00000
      9       3.2587      2.00000
     10       3.8974      2.00000
     11       3.9497      2.00000
     12       4.6493      2.00000
     13       5.3960      2.00000
     14       5.9663      2.00000
     15       6.7659      2.00000
     16       6.8527      2.00000
     17      12.5779      0.00000
     18      13.0873      0.00000
     19      14.6678      0.00000
     20      15.0433      0.00000
     21      15.8252      0.00000
     22      16.1812      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0753      2.00000
      2      -6.8355      2.00000
      3      -6.3190      2.00000
      4      -5.0144      2.00000
      5      -2.7733      2.00000
      6      -2.4903      2.00000
      7      -1.8062      2.00000
      8       1.0033      2.00000
      9       1.1184      2.00000
     10       1.5791      2.00000
     11       1.6287      2.00000
     12       4.7262      2.00000
     13       5.0720      2.00000
     14       7.3498      2.00000
     15       7.5325      2.00000
     16       9.5818      2.00000
     17      12.8348      0.00000
     18      14.4339      0.00000
     19      14.6906      0.00000
     20      14.8805      0.00000
     21      17.1995      0.00000
     22      17.5652      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0634      2.00000
      2      -6.7505      2.00000
      3      -6.6961      2.00000
      4      -4.4770      2.00000
      5      -3.9278      2.00000
      6      -0.9706      2.00000
      7      -0.6026      2.00000
      8      -0.1568      2.00000
      9      -0.0621      2.00000
     10       2.4276      2.00000
     11       2.6098      2.00000
     12       3.2095      2.00000
     13       4.2994      2.00000
     14       5.8378      2.00000
     15       8.7232      2.00000
     16      12.0377      0.00000
     17      12.6858      0.00000
     18      13.4128      0.00000
     19      14.2909      0.00000
     20      14.5986      0.00000
     21      17.7358      0.00000
     22      17.9845      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5315      2.00000
      2      -8.0720      2.00000
      3      -5.5184      2.00000
      4      -5.1740      2.00000
      5      -3.3294      2.00000
      6       0.4614      2.00000
      7       0.5484      2.00000
      8       1.2145      2.00000
      9       1.6705      2.00000
     10       2.7660      2.00000
     11       3.5325      2.00000
     12       3.7867      2.00000
     13       4.8774      2.00000
     14       5.5686      2.00000
     15       7.2223      2.00000
     16       9.5717      2.00000
     17      12.0677      0.00000
     18      13.5686      0.00000
     19      14.1376      0.00000
     20      14.7208      0.00000
     21      15.6103      0.00000
     22      17.0525      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
  9.485  12.596   0.000  -0.001   0.001  -0.002   0.005  -0.001
 12.596  16.728   0.001  -0.002   0.001  -0.003   0.007  -0.002
  0.000   0.001  -3.710   0.000   0.001   7.267  -0.000  -0.001
 -0.001  -0.002   0.000  -3.709  -0.002  -0.000   7.267   0.003
  0.001   0.001   0.001  -0.002  -3.709  -0.001   0.003   7.266
 -0.002  -0.003   7.267  -0.000  -0.001 -16.332  -0.001   0.002
  0.005   0.007  -0.000   7.267   0.003  -0.001 -16.337  -0.005
 -0.001  -0.002  -0.001   0.003   7.266   0.002  -0.005 -16.331
 total augmentation occupancy for first ion, spin component:           1
  6.968  -3.010   0.103  -0.373   0.006   0.015  -0.053   0.002
 -3.010   1.414  -0.053   0.244  -0.015  -0.007   0.026  -0.001
  0.103  -0.053   1.668  -0.098  -0.005   0.143  -0.012  -0.003
 -0.373   0.244  -0.098   1.274   0.058  -0.012   0.087   0.018
  0.006  -0.015  -0.005   0.058   1.557  -0.003   0.018   0.130
  0.015  -0.007   0.143  -0.012  -0.003   0.014  -0.001  -0.000
 -0.053   0.026  -0.012   0.087   0.018  -0.001   0.008   0.002
  0.002  -0.001  -0.003   0.018   0.130  -0.000   0.002   0.013


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


    CHARGE:  cpu time    0.0612: real time    0.0618
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1218: real time    0.1219
    STRESS:  cpu time    0.2809: real time    0.2812
    FORCOR:  cpu time    0.0290: real time    0.0290
    FORHAR:  cpu time    0.0072: real time    0.0072
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -402.65938  -346.71922  -619.17229   -23.02969   -45.60147    95.01379
  Hartree    47.58017    55.52128     2.24946    -5.86124    -6.26843    19.47196
  E(xc)    -120.02617  -119.92697  -120.56125    -0.11905     0.01055     0.48797
  Local    -109.67723  -164.26111   136.46761    26.80103    46.24646  -106.05676
  n-local   -22.70768   -24.13896   -23.34680    -0.86227     0.34089     1.99354
  augment    -2.60573    -2.64658    -2.60425     0.02004     0.01493    -0.04149
  Kinetic   492.89005   494.79795   523.98351     5.00916     4.37692   -33.22950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.21605     3.61630     8.00590     1.95797    -0.88016   -22.36048
  in kB    -210.25119   122.31754   270.79083    66.22638   -29.77029  -756.31901
  external pressure =       60.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.258E+01 0.608E+01 -.219E+02   -.299E+01 -.708E+01 0.235E+02   0.787E+00 -.564E+00 -.193E+01   -.474E-03 -.850E-04 -.372E-03
   -.258E+01 -.608E+01 0.219E+02   0.299E+01 0.708E+01 -.235E+02   -.787E+00 0.564E+00 0.193E+01   0.474E-03 0.850E-04 0.372E-03
   0.258E+01 0.608E+01 -.219E+02   -.299E+01 -.708E+01 0.235E+02   0.787E+00 -.564E+00 -.193E+01   -.474E-03 -.850E-04 -.372E-03
   -.258E+01 -.608E+01 0.219E+02   0.299E+01 0.708E+01 -.235E+02   -.787E+00 0.564E+00 0.193E+01   0.474E-03 0.850E-04 0.372E-03
   0.258E+01 0.608E+01 -.219E+02   -.299E+01 -.708E+01 0.235E+02   0.787E+00 -.564E+00 -.193E+01   -.474E-03 -.850E-04 -.372E-03
   -.258E+01 -.608E+01 0.219E+02   0.299E+01 0.708E+01 -.235E+02   -.787E+00 0.564E+00 0.193E+01   0.474E-03 0.850E-04 0.372E-03
   0.258E+01 0.608E+01 -.219E+02   -.299E+01 -.708E+01 0.235E+02   0.787E+00 -.564E+00 -.193E+01   -.474E-03 -.850E-04 -.372E-03
   -.258E+01 -.608E+01 0.219E+02   0.299E+01 0.708E+01 -.235E+02   -.787E+00 0.564E+00 0.193E+01   0.474E-03 0.850E-04 0.372E-03
 -----------------------------------------------------------------------------------------------
   0.153E-13 -.550E-12 -.106E-11   -.888E-15 0.888E-15 0.000E+00   -.666E-15 0.000E+00 -.444E-15   -.911E-14 0.201E-13 -.618E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.78973     -1.96582     -1.01973         0.374526     -1.560797     -0.316322
      2.20112     -2.56234     -0.96201        -0.374526      1.560797      0.316322
      2.07098     -0.57330      1.32331         0.374526     -1.560797     -0.316322
      3.48238     -1.16982      1.38103        -0.374526      1.560797      0.316322
      1.62343      0.31919     -1.14474         0.374526     -1.560797     -0.316322
      3.03482     -0.27733     -1.08702        -0.374526      1.560797      0.316322
      3.25504     -1.57057     -0.48161         0.374526     -1.560797     -0.316322
      4.66644     -2.16709     -0.42389        -0.374526      1.560797      0.316322
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.81564044 eV

  energy  without entropy=      -65.81276017  energy(sigma->0) =      -65.81420030
 
 d Force = 0.1549110E-01[ 0.153E-01, 0.157E-01]  d Energy = 0.1549222E-01-0.112E-05
 d Force =-0.2805652E+00[-0.281E+00,-0.280E+00]  d Ewald  =-0.2805695E+00 0.431E-05


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


    POTLOK:  cpu time    0.0389: real time    0.0389


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




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


    WAVPRE:  cpu time    0.0101: real time    0.0101
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0437: real time    0.0437
     LOOP+:  cpu time    3.8528: real time    3.8541


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


    POTLOK:  cpu time    0.0458: real time    0.0458
    SETDIJ:  cpu time    0.0043: real time    0.0043
     EDDAV:  cpu time    0.5671: real time    0.5672
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.6794: real time    0.6795

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.2975250E-01  (-0.2982189E-01)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6927175 magnetization 

 Broyden mixing:
  rms(total) = 0.86217E-02    rms(broyden)= 0.86164E-02
  rms(prec ) = 0.16451E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1367.98413514
  -Hartree energ DENC   =      -105.59291211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.36590000
  PAW double counting   =      2834.41124778    -2839.70207950
  entropy T*S    EENTRO =        -0.00403122
  eigenvalues    EBANDS =        13.46840745
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.84539253 eV

  energy without entropy =      -65.84136131  energy(sigma->0) =      -65.84337692


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0367
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.8710: real time    0.8710
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0885: real time    0.0885
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.0021: real time    1.0022

 eigenvalue-minimisations  :  1846
 total energy-change (2. order) :-0.2409918E-03  (-0.3622454E-03)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6929822 magnetization 

 Broyden mixing:
  rms(total) = 0.56850E-02    rms(broyden)= 0.56845E-02
  rms(prec ) = 0.10458E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8584
  1.8584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1367.98413514
  -Hartree energ DENC   =      -105.63077565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.36891784
  PAW double counting   =      2836.86299668    -2842.15526587
  entropy T*S    EENTRO =        -0.00402510
  eigenvalues    EBANDS =        13.50444350
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.84563352 eV

  energy without entropy =      -65.84160842  energy(sigma->0) =      -65.84362097


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0400
    SETDIJ:  cpu time    0.0039: real time    0.0039
     EDDAV:  cpu time    0.8308: real time    0.8312
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.0567: real time    0.0567
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.9332: real time    0.9336

 eigenvalue-minimisations  :  1670
 total energy-change (2. order) : 0.5422343E-04  (-0.1884682E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6928800 magnetization 

 Broyden mixing:
  rms(total) = 0.79994E-03    rms(broyden)= 0.79981E-03
  rms(prec ) = 0.13419E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6165
  1.0288  2.2042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1367.98413514
  -Hartree energ DENC   =      -105.68190676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.37295362
  PAW double counting   =      2841.80739291    -2847.10196118
  entropy T*S    EENTRO =        -0.00401873
  eigenvalues    EBANDS =        13.55388577
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.84557930 eV

  energy without entropy =      -65.84156056  energy(sigma->0) =      -65.84356993


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0315: real time    0.0315
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.5843: real time    0.5844
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0484: real time    0.0484
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6682: real time    0.6682

 eigenvalue-minimisations  :  1684
 total energy-change (2. order) :-0.1557849E-05  (-0.2223557E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6928859 magnetization 

 Broyden mixing:
  rms(total) = 0.62718E-03    rms(broyden)= 0.62717E-03
  rms(prec ) = 0.86997E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8142
  1.0900  2.5790  1.7737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1367.98413514
  -Hartree energ DENC   =      -105.67746065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.37261224
  PAW double counting   =      2842.00034381    -2847.29473126
  entropy T*S    EENTRO =        -0.00401983
  eigenvalues    EBANDS =        13.54959976
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.84558085 eV

  energy without entropy =      -65.84156103  energy(sigma->0) =      -65.84357094


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0292: real time    0.0292
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.4123: real time    0.4123
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4443: real time    0.4443

 eigenvalue-minimisations  :  1010
 total energy-change (2. order) :-0.3891471E-06  (-0.3643978E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6928859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1367.98413514
  -Hartree energ DENC   =      -105.67569589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.37249304
  PAW double counting   =      2842.91675084    -2848.21108275
  entropy T*S    EENTRO =        -0.00402084
  eigenvalues    EBANDS =        13.54789929
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.84558124 eV

  energy without entropy =      -65.84156040  energy(sigma->0) =      -65.84357082


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2547       2 -46.2547       3 -46.2547       4 -46.2547       5 -46.2547
       6 -46.2547       7 -46.2547       8 -46.2547
 
 
 
 E-fermi :   9.9892     XC(G=0): -13.1289     alpha+bet :-16.9267

 Fermi energy:         9.9891976309

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4278      2.00000
      2      -7.0663      2.00000
      3      -5.5540      2.00000
      4      -3.5252      2.00000
      5      -2.8204      2.00000
      6      -1.5819      2.00000
      7      -1.0036      2.00000
      8       1.0191      2.00000
      9       2.3114      2.00000
     10       3.2241      2.00000
     11       4.3632      2.00000
     12       5.0097      2.00000
     13       5.0889      2.00000
     14       5.5077      2.00000
     15       6.9301      2.00000
     16       9.5008      2.00000
     17       9.9036      1.77415
     18      12.6475      0.00000
     19      12.7327      0.00000
     20      14.9171      0.00000
     21      16.5090      0.00000
     22      16.5479      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8742      2.00000
      2      -7.1796      2.00000
      3      -6.1417      2.00000
      4      -4.4736      2.00000
      5      -2.5150      2.00000
      6      -1.4031      2.00000
      7      -0.1337      2.00000
      8       0.7545      2.00000
      9       1.5506      2.00000
     10       2.1926      2.00000
     11       3.1228      2.00000
     12       3.8217      2.00000
     13       4.8072      2.00000
     14       4.8151      2.00000
     15       5.1639      2.00000
     16       6.8792      2.00000
     17      12.1074      0.00000
     18      12.2859      0.00000
     19      15.0416      0.00000
     20      17.4126      0.00000
     21      17.6981      0.00000
     22      18.8559      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0133      2.00000
      2      -6.9935      2.00000
      3      -5.3805      2.00000
      4      -5.2749      2.00000
      5      -2.6951      2.00000
      6      -0.5271      2.00000
      7      -0.3588      2.00000
      8       0.4353      2.00000
      9       1.5639      2.00000
     10       2.4620      2.00000
     11       2.6789      2.00000
     12       3.1783      2.00000
     13       4.2594      2.00000
     14       4.2984      2.00000
     15       6.1479      2.00000
     16       7.6391      2.00000
     17      11.0807      0.00000
     18      14.1018      0.00000
     19      16.7604      0.00000
     20      17.0483      0.00000
     21      17.2111      0.00000
     22      17.2531      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4767      2.00000
      2      -6.8472      2.00000
      3      -5.6492      2.00000
      4      -3.5216      2.00000
      5      -3.1757      2.00000
      6      -1.2346      2.00000
      7      -0.2990      2.00000
      8       1.1073      2.00000
      9       2.4874      2.00000
     10       2.5181      2.00000
     11       2.8076      2.00000
     12       4.0457      2.00000
     13       5.3918      2.00000
     14       6.3641      2.00000
     15       7.4717      2.00000
     16       9.3139      2.00000
     17      10.3120      0.00000
     18      13.9890      0.00000
     19      14.1532      0.00000
     20      14.7096      0.00000
     21      15.6944      0.00000
     22      16.1132      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.4907      2.00000
      2      -9.2870      2.00000
      3      -5.3312      2.00000
      4      -3.4129      2.00000
      5      -1.9896      2.00000
      6      -0.9668      2.00000
      7       0.7195      2.00000
      8       1.1773      2.00000
      9       1.5949      2.00000
     10       2.7921      2.00000
     11       2.8496      2.00000
     12       5.0576      2.00000
     13       5.1966      2.00000
     14       5.3851      2.00000
     15       5.6367      2.00000
     16       9.6772      1.99999
     17      11.1124      0.00000
     18      12.4984      0.00000
     19      12.6655      0.00000
     20      16.8251      0.00000
     21      17.3007      0.00000
     22      18.1208      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.8933      2.00000
      2      -8.0740      2.00000
      3      -6.5565      2.00000
      4      -5.1270      2.00000
      5      -2.9662      2.00000
      6      -0.7811      2.00000
      7       0.9025      2.00000
      8       0.9497      2.00000
      9       1.5529      2.00000
     10       2.1099      2.00000
     11       2.5750      2.00000
     12       3.5194      2.00000
     13       4.5980      2.00000
     14       4.6765      2.00000
     15       7.1881      2.00000
     16       8.8669      2.00000
     17       9.7600      1.99881
     18      12.8257      0.00000
     19      13.8868      0.00000
     20      17.0616      0.00000
     21      18.3842      0.00000
     22      18.6121      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2243      2.00000
      2      -7.5738      2.00000
      3      -6.2022      2.00000
      4      -5.9997      2.00000
      5      -0.9236      2.00000
      6      -0.7645      2.00000
      7      -0.3048      2.00000
      8       1.0908      2.00000
      9       1.1041      2.00000
     10       1.1092      2.00000
     11       1.3902      2.00000
     12       4.2548      2.00000
     13       4.9370      2.00000
     14       6.3107      2.00000
     15       6.7365      2.00000
     16       8.0886      2.00000
     17       9.6301      2.00000
     18      14.5597      0.00000
     19      14.7795      0.00000
     20      16.2817      0.00000
     21      17.2362      0.00000
     22      17.8386      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6005      2.00000
      2      -9.1410      2.00000
      3      -5.6169      2.00000
      4      -2.8337      2.00000
      5      -1.6626      2.00000
      6      -0.0787      2.00000
      7      -0.0072      2.00000
      8       0.2220      2.00000
      9       1.2897      2.00000
     10       3.0654      2.00000
     11       3.1221      2.00000
     12       3.9784      2.00000
     13       4.2272      2.00000
     14       5.2278      2.00000
     15       8.3223      2.00000
     16       8.8641      2.00000
     17       9.7411      1.99955
     18      15.0716      0.00000
     19      15.0791      0.00000
     20      16.4123      0.00000
     21      16.7284      0.00000
     22      17.2602      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8108      2.00000
      2      -8.7516      2.00000
      3      -4.4890      2.00000
      4      -3.9035      2.00000
      5      -2.8981      2.00000
      6      -1.7407      2.00000
      7      -0.5692      2.00000
      8       1.9394      2.00000
      9       2.5671      2.00000
     10       3.5832      2.00000
     11       4.1305      2.00000
     12       4.5203      2.00000
     13       4.5867      2.00000
     14       6.0662      2.00000
     15       6.7443      2.00000
     16       7.3052      2.00000
     17      11.3112      0.00000
     18      13.3612      0.00000
     19      14.6825      0.00000
     20      15.1291      0.00000
     21      16.4448      0.00000
     22      16.6919      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4319      2.00000
      2      -7.1514      2.00000
      3      -6.3050      2.00000
      4      -5.3204      2.00000
      5      -2.5494      2.00000
      6      -2.2464      2.00000
      7      -0.9518      2.00000
      8       1.9523      2.00000
      9       2.3441      2.00000
     10       2.5893      2.00000
     11       2.6233      2.00000
     12       4.0935      2.00000
     13       4.2508      2.00000
     14       5.4570      2.00000
     15       6.6144      2.00000
     16       8.5610      2.00000
     17      10.9431      0.00000
     18      13.0563      0.00000
     19      14.9465      0.00000
     20      15.9003      0.00000
     21      16.6024      0.00000
     22      17.0204      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1685      2.00000
      2      -7.6719      2.00000
      3      -6.9702      2.00000
      4      -4.4995      2.00000
      5      -2.1302      2.00000
      6      -0.5688      2.00000
      7      -0.3978      2.00000
      8       0.4144      2.00000
      9       0.4154      2.00000
     10       2.3847      2.00000
     11       2.6264      2.00000
     12       3.4897      2.00000
     13       5.2364      2.00000
     14       5.5868      2.00000
     15       5.7540      2.00000
     16      10.6356      0.00000
     17      11.0386      0.00000
     18      12.2596      0.00000
     19      14.4961      0.00000
     20      16.4506      0.00000
     21      16.6534      0.00000
     22      17.5180      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7346      2.00000
      2      -8.9232      2.00000
      3      -5.0974      2.00000
      4      -3.8224      2.00000
      5      -2.1076      2.00000
      6      -0.1884      2.00000
      7       0.4467      2.00000
      8       0.7538      2.00000
      9       1.1788      2.00000
     10       3.0866      2.00000
     11       3.4228      2.00000
     12       3.6521      2.00000
     13       4.5187      2.00000
     14       5.2442      2.00000
     15       7.7480      2.00000
     16       9.6443      2.00000
     17      11.0162      0.00000
     18      12.8708      0.00000
     19      14.7550      0.00000
     20      15.2575      0.00000
     21      16.0224      0.00000
     22      17.5243      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5341      2.00000
      2      -6.3785      2.00000
      3      -5.0590      2.00000
      4      -3.7658      2.00000
      5      -3.5976      2.00000
      6      -2.4023      2.00000
      7      -2.0377      2.00000
      8       2.2100      2.00000
      9       3.5836      2.00000
     10       3.8984      2.00000
     11       3.9079      2.00000
     12       4.1328      2.00000
     13       5.7057      2.00000
     14       6.1409      2.00000
     15       7.2895      2.00000
     16       8.1784      2.00000
     17       9.5834      2.00000
     18      13.4967      0.00000
     19      13.5330      0.00000
     20      14.7044      0.00000
     21      15.6265      0.00000
     22      16.7645      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0509      2.00000
      2      -7.0893      2.00000
      3      -5.0136      2.00000
      4      -4.0388      2.00000
      5      -3.4299      2.00000
      6      -3.1183      2.00000
      7      -0.6593      2.00000
      8       1.4893      2.00000
      9       2.3869      2.00000
     10       2.9215      2.00000
     11       3.1177      2.00000
     12       3.2771      2.00000
     13       3.5079      2.00000
     14       5.3982      2.00000
     15       6.7574      2.00000
     16       7.0105      2.00000
     17      10.8949      0.00000
     18      13.6239      0.00000
     19      16.3244      0.00000
     20      16.3663      0.00000
     21      16.4137      0.00000
     22      17.5391      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9955      2.00000
      2      -7.3010      2.00000
      3      -5.5028      2.00000
      4      -4.2798      2.00000
      5      -2.6328      2.00000
      6      -1.9171      2.00000
      7       0.2610      2.00000
      8       0.7256      2.00000
      9       0.9729      2.00000
     10       2.1483      2.00000
     11       2.7856      2.00000
     12       3.4111      2.00000
     13       4.4335      2.00000
     14       4.6523      2.00000
     15       5.1816      2.00000
     16       9.6499      2.00000
     17      12.0166      0.00000
     18      12.7020      0.00000
     19      14.4092      0.00000
     20      16.6080      0.00000
     21      17.0990      0.00000
     22      17.5956      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5218      2.00000
      2      -6.5763      2.00000
      3      -5.0453      2.00000
      4      -4.3513      2.00000
      5      -3.5131      2.00000
      6      -1.9232      2.00000
      7       0.5768      2.00000
      8       1.2345      2.00000
      9       2.5014      2.00000
     10       2.5092      2.00000
     11       2.7000      2.00000
     12       4.6596      2.00000
     13       5.5064      2.00000
     14       6.0094      2.00000
     15       7.2665      2.00000
     16      10.4298      0.00000
     17      10.8203      0.00000
     18      12.2299      0.00000
     19      13.2625      0.00000
     20      13.8981      0.00000
     21      16.3643      0.00000
     22      17.0447      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2610      2.00000
      2      -8.5110      2.00000
      3      -6.6470      2.00000
      4      -3.2367      2.00000
      5      -2.8032      2.00000
      6      -1.2659      2.00000
      7      -0.4698      2.00000
      8       1.3629      2.00000
      9       2.4790      2.00000
     10       3.2092      2.00000
     11       4.0277      2.00000
     12       4.0971      2.00000
     13       5.5054      2.00000
     14       5.9256      2.00000
     15       7.0121      2.00000
     16       7.6295      2.00000
     17      11.3336      0.00000
     18      12.1292      0.00000
     19      13.4608      0.00000
     20      17.0478      0.00000
     21      17.5599      0.00000
     22      17.8295      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7309      2.00000
      2      -7.1465      2.00000
      3      -6.3111      2.00000
      4      -6.1711      2.00000
      5      -1.8436      2.00000
      6      -1.6125      2.00000
      7      -0.9393      2.00000
      8       0.3889      2.00000
      9       0.4790      2.00000
     10       1.2612      2.00000
     11       1.8857      2.00000
     12       4.0285      2.00000
     13       5.6828      2.00000
     14       6.2439      2.00000
     15       8.5570      2.00000
     16       8.6096      2.00000
     17      12.4447      0.00000
     18      12.7758      0.00000
     19      14.6681      0.00000
     20      17.3546      0.00000
     21      17.5570      0.00000
     22      18.1635      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9299      2.00000
      2      -7.2983      2.00000
      3      -6.1095      2.00000
      4      -5.3814      2.00000
      5      -3.4467      2.00000
      6      -0.4325      2.00000
      7      -0.3433      2.00000
      8      -0.1777      2.00000
      9       0.4708      2.00000
     10       1.5614      2.00000
     11       2.4651      2.00000
     12       2.6867      2.00000
     13       4.8906      2.00000
     14       5.2273      2.00000
     15       9.3491      2.00000
     16      10.7212      0.00000
     17      12.6512      0.00000
     18      12.7745      0.00000
     19      15.2266      0.00000
     20      16.4520      0.00000
     21      16.7908      0.00000
     22      18.8304      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3410      2.00000
      2      -8.4992      2.00000
      3      -6.3776      2.00000
      4      -3.9784      2.00000
      5      -1.8615      2.00000
      6      -1.6992      2.00000
      7       0.4972      2.00000
      8       1.7668      2.00000
      9       2.3926      2.00000
     10       2.7004      2.00000
     11       3.1524      2.00000
     12       3.2697      2.00000
     13       4.9026      2.00000
     14       5.2110      2.00000
     15       6.9666      2.00000
     16      10.6788      0.00000
     17      11.6500      0.00000
     18      12.2130      0.00000
     19      14.5977      0.00000
     20      15.8933      0.00000
     21      16.0037      0.00000
     22      16.7823      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1860      2.00000
      2      -8.6374      2.00000
      3      -8.0638      2.00000
      4      -5.1883      2.00000
      5      -1.8406      2.00000
      6       0.3549      2.00000
      7       1.1983      2.00000
      8       1.7255      2.00000
      9       1.7345      2.00000
     10       3.0609      2.00000
     11       3.4890      2.00000
     12       4.8539      2.00000
     13       4.8785      2.00000
     14       5.7764      2.00000
     15       6.3862      2.00000
     16       8.2537      2.00000
     17      10.4735      0.00000
     18      11.2838      0.00000
     19      14.2124      0.00000
     20      16.5832      0.00000
     21      17.1875      0.00000
     22      18.2922      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.6744      2.00000
      2      -7.6108      2.00000
      3      -6.7573      2.00000
      4      -5.4192      2.00000
      5      -3.8011      2.00000
      6      -3.3946      2.00000
      7      -1.4101      2.00000
      8      -0.5576      2.00000
      9       2.4475      2.00000
     10       2.9761      2.00000
     11       3.6923      2.00000
     12       5.1350      2.00000
     13       6.7843      2.00000
     14       7.0922      2.00000
     15       7.6522      2.00000
     16       8.8173      2.00000
     17       9.9133      1.71702
     18      12.9200      0.00000
     19      14.0869      0.00000
     20      16.0262      0.00000
     21      16.4928      0.00000
     22      17.1214      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9966      2.00000
      2      -7.3386      2.00000
      3      -7.0525      2.00000
      4      -5.0759      2.00000
      5      -3.1915      2.00000
      6      -2.8077      2.00000
      7      -1.8222      2.00000
      8      -1.4757      2.00000
      9       2.3178      2.00000
     10       3.5659      2.00000
     11       3.7286      2.00000
     12       4.3201      2.00000
     13       5.2214      2.00000
     14       6.6707      2.00000
     15       9.4897      2.00000
     16       9.8839      1.86351
     17      10.4426      0.00000
     18      12.6843      0.00000
     19      15.0838      0.00000
     20      15.0840      0.00000
     21      15.2808      0.00000
     22      17.8795      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3260      2.00000
      2      -8.4918      2.00000
      3      -8.1509      2.00000
      4      -5.0380      2.00000
      5      -1.3329      2.00000
      6       0.4030      2.00000
      7       1.3991      2.00000
      8       1.6240      2.00000
      9       2.0005      2.00000
     10       2.1681      2.00000
     11       3.5142      2.00000
     12       3.7942      2.00000
     13       4.3235      2.00000
     14       4.9343      2.00000
     15       7.3257      2.00000
     16       9.6657      2.00000
     17      10.4282      0.00000
     18      12.2927      0.00000
     19      15.2170      0.00000
     20      16.1909      0.00000
     21      16.6940      0.00000
     22      17.6777      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9671      2.00000
      2      -7.3395      2.00000
      3      -7.0332      2.00000
      4      -6.8654      2.00000
      5      -0.9724      2.00000
      6      -0.9702      2.00000
      7      -0.7180      2.00000
      8       2.9882      2.00000
      9       3.1811      2.00000
     10       3.2661      2.00000
     11       4.0447      2.00000
     12       5.3681      2.00000
     13       5.4479      2.00000
     14       5.7321      2.00000
     15       5.8837      2.00000
     16       6.1819      2.00000
     17      12.3687      0.00000
     18      12.7969      0.00000
     19      13.4397      0.00000
     20      15.2111      0.00000
     21      15.8637      0.00000
     22      16.6029      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.6911      2.00000
      2      -6.1883      2.00000
      3      -5.8299      2.00000
      4      -5.8192      2.00000
      5      -4.1364      2.00000
      6      -3.6794      2.00000
      7      -2.5885      2.00000
      8      -0.6220      2.00000
      9       3.1802      2.00000
     10       3.3245      2.00000
     11       4.0251      2.00000
     12       5.0938      2.00000
     13       5.5718      2.00000
     14       7.2761      2.00000
     15       7.7758      2.00000
     16      10.2685      0.00008
     17      11.2173      0.00000
     18      13.2309      0.00000
     19      13.4257      0.00000
     20      14.3791      0.00000
     21      15.5580      0.00000
     22      16.4145      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4157      2.00000
      2      -7.1035      2.00000
      3      -6.3265      2.00000
      4      -5.5226      2.00000
      5      -3.1405      2.00000
      6      -2.4691      2.00000
      7      -2.1411      2.00000
      8      -1.9499      2.00000
      9       1.9419      2.00000
     10       3.6275      2.00000
     11       3.9271      2.00000
     12       4.6859      2.00000
     13       5.8558      2.00000
     14       6.6668      2.00000
     15       8.8164      2.00000
     16       9.4872      2.00000
     17      11.6058      0.00000
     18      13.5117      0.00000
     19      14.0905      0.00000
     20      14.2498      0.00000
     21      16.2998      0.00000
     22      16.3480      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9107      2.00000
      2      -7.5315      2.00000
      3      -7.1019      2.00000
      4      -6.8899      2.00000
      5      -0.7258      2.00000
      6       0.3622      2.00000
      7       0.6654      2.00000
      8       1.6659      2.00000
      9       1.9181      2.00000
     10       2.4816      2.00000
     11       3.3567      2.00000
     12       3.6088      2.00000
     13       4.4738      2.00000
     14       6.4167      2.00000
     15       8.1945      2.00000
     16       8.2636      2.00000
     17      10.0216      0.64690
     18      13.3362      0.00000
     19      14.1949      0.00000
     20      15.2643      0.00000
     21      15.9657      0.00000
     22      17.5128      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5209      2.00000
      2      -8.1652      2.00000
      3      -5.1529      2.00000
      4      -5.0539      2.00000
      5      -3.3689      2.00000
      6      -1.8072      2.00000
      7       0.5292      2.00000
      8       0.8497      2.00000
      9       3.2812      2.00000
     10       3.8551      2.00000
     11       3.9131      2.00000
     12       4.6617      2.00000
     13       5.4254      2.00000
     14       5.9506      2.00000
     15       6.7966      2.00000
     16       6.8061      2.00000
     17      12.5381      0.00000
     18      13.0427      0.00000
     19      14.6917      0.00000
     20      15.0030      0.00000
     21      15.8264      0.00000
     22      16.1821      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0832      2.00000
      2      -6.8409      2.00000
      3      -6.3187      2.00000
      4      -5.0341      2.00000
      5      -2.8139      2.00000
      6      -2.4908      2.00000
      7      -1.8252      2.00000
      8       1.0298      2.00000
      9       1.1289      2.00000
     10       1.5767      2.00000
     11       1.6040      2.00000
     12       4.7348      2.00000
     13       5.0184      2.00000
     14       7.2711      2.00000
     15       7.5684      2.00000
     16       9.6305      2.00000
     17      12.7856      0.00000
     18      14.4592      0.00000
     19      14.6482      0.00000
     20      14.8648      0.00000
     21      17.1931      0.00000
     22      17.5950      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0684      2.00000
      2      -6.7656      2.00000
      3      -6.7068      2.00000
      4      -4.4817      2.00000
      5      -3.9370      2.00000
      6      -0.9504      2.00000
      7      -0.6315      2.00000
      8      -0.1583      2.00000
      9      -0.1013      2.00000
     10       2.4452      2.00000
     11       2.6100      2.00000
     12       3.2065      2.00000
     13       4.2490      2.00000
     14       5.7764      2.00000
     15       8.7684      2.00000
     16      12.0977      0.00000
     17      12.6407      0.00000
     18      13.4051      0.00000
     19      14.3228      0.00000
     20      14.5357      0.00000
     21      17.7637      0.00000
     22      17.9613      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5368      2.00000
      2      -8.0793      2.00000
      3      -5.5351      2.00000
      4      -5.1906      2.00000
      5      -3.3197      2.00000
      6       0.4875      2.00000
      7       0.5091      2.00000
      8       1.2065      2.00000
      9       1.6708      2.00000
     10       2.7280      2.00000
     11       3.4813      2.00000
     12       3.7287      2.00000
     13       4.8797      2.00000
     14       5.5954      2.00000
     15       7.2599      2.00000
     16       9.5668      2.00000
     17      12.0486      0.00000
     18      13.5585      0.00000
     19      14.1725      0.00000
     20      14.6565      0.00000
     21      15.6116      0.00000
     22      17.1004      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
  9.485  12.597   0.000  -0.001   0.001  -0.002   0.005  -0.001
 12.597  16.728   0.001  -0.002   0.001  -0.003   0.007  -0.002
  0.000   0.001  -3.711   0.000   0.001   7.267  -0.000  -0.001
 -0.001  -0.002   0.000  -3.709  -0.002  -0.000   7.267   0.003
  0.001   0.001   0.001  -0.002  -3.709  -0.001   0.003   7.266
 -0.002  -0.003   7.267  -0.000  -0.001 -16.332  -0.001   0.002
  0.005   0.007  -0.000   7.267   0.003  -0.001 -16.336  -0.005
 -0.001  -0.002  -0.001   0.003   7.266   0.002  -0.005 -16.331
 total augmentation occupancy for first ion, spin component:           1
  6.987  -3.019   0.097  -0.372  -0.003   0.014  -0.053   0.000
 -3.019   1.418  -0.049   0.244  -0.010  -0.007   0.026  -0.001
  0.097  -0.049   1.671  -0.097  -0.002   0.144  -0.012  -0.002
 -0.372   0.244  -0.097   1.272   0.060  -0.012   0.086   0.018
 -0.003  -0.010  -0.002   0.060   1.560  -0.002   0.018   0.131
  0.014  -0.007   0.144  -0.012  -0.002   0.014  -0.001  -0.000
 -0.053   0.026  -0.012   0.086   0.018  -0.001   0.008   0.002
  0.000  -0.001  -0.002   0.018   0.131  -0.000   0.002   0.013


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


    CHARGE:  cpu time    0.0482: real time    0.0482
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1175: real time    0.1175
    STRESS:  cpu time    0.2586: real time    0.2586
    FORCOR:  cpu time    0.0274: real time    0.0274
    FORHAR:  cpu time    0.0067: real time    0.0067
    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   110.98991   110.98991   110.98991
  Ewald    -400.20822  -344.37856  -623.39909   -20.38484   -45.30690    95.77364
  Hartree    48.10138    56.08515     1.48876    -5.42387    -6.30129    19.56284
  E(xc)    -120.04337  -119.94507  -120.60405    -0.11237     0.00932     0.48620
  Local    -112.32910  -166.88536   140.99963    24.10846    46.10529  -106.71770
  n-local   -22.72142   -24.17960   -23.49349    -0.86364     0.31710     1.97225
  augment    -2.61374    -2.65477    -2.60854     0.01818     0.01452    -0.04232
  Kinetic   492.47996   494.36177   525.38933     4.72620     4.54619   -33.08150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.34460     3.39348     8.76246     2.06812    -0.61577   -22.04661
  in kB    -214.59916   114.78092   296.38080    69.95188   -20.82760  -745.70261
  external pressure =       65.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.210E+01 0.588E+01 -.218E+02   -.247E+01 -.680E+01 0.235E+02   0.791E+00 -.547E+00 -.196E+01   -.463E-04 -.168E-03 -.906E-04
   -.210E+01 -.588E+01 0.218E+02   0.247E+01 0.680E+01 -.235E+02   -.791E+00 0.547E+00 0.196E+01   0.463E-04 0.168E-03 0.906E-04
   0.210E+01 0.588E+01 -.218E+02   -.247E+01 -.680E+01 0.235E+02   0.791E+00 -.547E+00 -.196E+01   -.463E-04 -.168E-03 -.906E-04
   -.210E+01 -.588E+01 0.218E+02   0.247E+01 0.680E+01 -.235E+02   -.791E+00 0.547E+00 0.196E+01   0.463E-04 0.168E-03 0.906E-04
   0.210E+01 0.588E+01 -.218E+02   -.247E+01 -.680E+01 0.235E+02   0.791E+00 -.547E+00 -.196E+01   -.463E-04 -.168E-03 -.906E-04
   -.210E+01 -.588E+01 0.218E+02   0.247E+01 0.680E+01 -.235E+02   -.791E+00 0.547E+00 0.196E+01   0.463E-04 0.168E-03 0.906E-04
   0.210E+01 0.588E+01 -.218E+02   -.247E+01 -.680E+01 0.235E+02   0.791E+00 -.547E+00 -.196E+01   -.463E-04 -.168E-03 -.906E-04
   -.210E+01 -.588E+01 0.218E+02   0.247E+01 0.680E+01 -.235E+02   -.791E+00 0.547E+00 0.196E+01   0.463E-04 0.168E-03 0.906E-04
 -----------------------------------------------------------------------------------------------
   0.823E-13 -.879E-12 -.222E-11   -.711E-14 -.133E-13 0.213E-13   -.333E-15 -.444E-15 0.111E-14   0.504E-14 0.563E-14 -.483E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.78903     -1.96770     -1.02338         0.414861     -1.467226     -0.331380
      2.20182     -2.56046     -0.95837        -0.414861      1.467226      0.331380
      2.07029     -0.57518      1.31967         0.414861     -1.467226     -0.331380
      3.48308     -1.16794      1.38467        -0.414861      1.467226      0.331380
      1.62273      0.31731     -1.14839         0.414861     -1.467226     -0.331380
      3.03552     -0.27545     -1.08338        -0.414861      1.467226      0.331380
      3.25434     -1.57245     -0.48526         0.414861     -1.467226     -0.331380
      4.66713     -2.16521     -0.42025        -0.414861      1.467226      0.331380
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.84558124 eV

  energy  without entropy=      -65.84156040  energy(sigma->0) =      -65.84357082
 
 d Force = 0.2999536E-01[ 0.294E-01, 0.306E-01]  d Energy = 0.2994081E-01 0.546E-04
 d Force =-0.5650037E+00[-0.568E+00,-0.562E+00]  d Ewald  =-0.5650237E+00 0.200E-04


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


    POTLOK:  cpu time    0.0296: real time    0.0296


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




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


    WAVPRE:  cpu time    0.0062: real time    0.0062
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0222: real time    0.0222
     LOOP+:  cpu time    4.2513: real time    4.2519


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


    POTLOK:  cpu time    0.0312: real time    0.0312
    SETDIJ:  cpu time    0.0024: real time    0.0023
     EDDAV:  cpu time    0.6616: real time    0.6621
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0686: real time    0.0686
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7655: real time    0.7659

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.5702531E-01  (-0.1191154E+00)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6945153 magnetization 

 Broyden mixing:
  rms(total) = 0.18022E-01    rms(broyden)= 0.18011E-01
  rms(prec ) = 0.34568E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1366.83936533
  -Hartree energ DENC   =      -106.15964245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.40317526
  PAW double counting   =      2842.89153201    -2848.18585436
  entropy T*S    EENTRO =        -0.00405749
  eigenvalues    EBANDS =        12.79939598
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.90260616 eV

  energy without entropy =      -65.89854867  energy(sigma->0) =      -65.90057741


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0396
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.8941: real time    0.8941
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.0726: real time    0.0726
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.0120: real time    1.0120

 eigenvalue-minimisations  :  1838
 total energy-change (2. order) :-0.9239404E-03  (-0.1446681E-02)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6951231 magnetization 

 Broyden mixing:
  rms(total) = 0.11658E-01    rms(broyden)= 0.11657E-01
  rms(prec ) = 0.21712E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9127
  1.9127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1366.83936533
  -Hartree energ DENC   =      -106.22996425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.40869696
  PAW double counting   =      2848.18504061    -2853.48184481
  entropy T*S    EENTRO =        -0.00405610
  eigenvalues    EBANDS =        12.86575262
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.90353010 eV

  energy without entropy =      -65.89947400  energy(sigma->0) =      -65.90150205


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0408
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.7551: real time    0.7553
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0509: real time    0.0509
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8516: real time    0.8519

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) : 0.2302610E-03  (-0.8126465E-04)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6949089 magnetization 

 Broyden mixing:
  rms(total) = 0.16945E-02    rms(broyden)= 0.16943E-02
  rms(prec ) = 0.28802E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6198
  1.0051  2.2346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1366.83936533
  -Hartree energ DENC   =      -106.33318362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.41675813
  PAW double counting   =      2857.76022911    -2863.06167685
  entropy T*S    EENTRO =        -0.00405063
  eigenvalues    EBANDS =        12.96577914
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.90329984 eV

  energy without entropy =      -65.89924921  energy(sigma->0) =      -65.90127452


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0298: real time    0.0298
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6070: real time    0.6070
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0496: real time    0.0496
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6902: real time    0.6902

 eigenvalue-minimisations  :  1698
 total energy-change (2. order) :-0.6714481E-05  (-0.9789613E-05)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6949190 magnetization 

 Broyden mixing:
  rms(total) = 0.13126E-02    rms(broyden)= 0.13126E-02
  rms(prec ) = 0.19009E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8625
  1.1146  2.7021  1.7706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1366.83936533
  -Hartree energ DENC   =      -106.32412932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.41605910
  PAW double counting   =      2858.14662406    -2863.44771318
  entropy T*S    EENTRO =        -0.00404973
  eigenvalues    EBANDS =        12.95705764
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.90330655 eV

  energy without entropy =      -65.89925683  energy(sigma->0) =      -65.90128169


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0296: real time    0.0296
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.4424: real time    0.4424
       DOS:  cpu time    0.0005: real time    0.0004
    CHARGE:  cpu time    0.0485: real time    0.0485
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.5242: real time    0.5242

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.1053135E-05  (-0.1853460E-06)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6949236 magnetization 

 Broyden mixing:
  rms(total) = 0.11620E-03    rms(broyden)= 0.11619E-03
  rms(prec ) = 0.17248E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6559
  2.6220  1.9590  1.0818  0.9608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1366.83936533
  -Hartree energ DENC   =      -106.31928308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.41570675
  PAW double counting   =      2859.88622178    -2865.18715674
  entropy T*S    EENTRO =        -0.00404809
  eigenvalues    EBANDS =        12.95240689
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.90330761 eV

  energy without entropy =      -65.89925952  energy(sigma->0) =      -65.90128356


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0283: real time    0.0283
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.4262: real time    0.4263
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4573: real time    0.4574

 eigenvalue-minimisations  :   890
 total energy-change (2. order) : 0.1623016E-07  (-0.3507147E-07)
 number of electron      32.0000002 magnetization 
 augmentation part        0.6949236 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1366.83936533
  -Hartree energ DENC   =      -106.31868102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.41565891
  PAW double counting   =      2859.77830945    -2865.07921816
  entropy T*S    EENTRO =        -0.00404818
  eigenvalues    EBANDS =        12.95182654
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -65.90330759 eV

  energy without entropy =      -65.89925941  energy(sigma->0) =      -65.90128350


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2585       2 -46.2585       3 -46.2585       4 -46.2585       5 -46.2585
       6 -46.2585       7 -46.2585       8 -46.2585
 
 
 
 E-fermi :   9.9475     XC(G=0): -13.1262     alpha+bet :-16.9267

 Fermi energy:         9.9474858862

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4380      2.00000
      2      -7.0883      2.00000
      3      -5.5698      2.00000
      4      -3.5464      2.00000
      5      -2.8169      2.00000
      6      -1.6193      2.00000
      7      -1.0895      2.00000
      8       1.0235      2.00000
      9       2.2525      2.00000
     10       3.2883      2.00000
     11       4.2763      2.00000
     12       5.0428      2.00000
     13       5.1576      2.00000
     14       5.5129      2.00000
     15       6.7831      2.00000
     16       9.4511      2.00000
     17       9.8125      1.94375
     18      12.5775      0.00000
     19      12.8977      0.00000
     20      14.9097      0.00000
     21      16.5269      0.00000
     22      16.6743      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.8863      2.00000
      2      -7.1953      2.00000
      3      -6.1710      2.00000
      4      -4.4658      2.00000
      5      -2.5943      2.00000
      6      -1.3834      2.00000
      7      -0.1630      2.00000
      8       0.6791      2.00000
      9       1.5783      2.00000
     10       2.1961      2.00000
     11       3.0319      2.00000
     12       3.7810      2.00000
     13       4.7424      2.00000
     14       4.8738      2.00000
     15       5.1811      2.00000
     16       6.8629      2.00000
     17      12.1757      0.00000
     18      12.2958      0.00000
     19      14.9835      0.00000
     20      17.3715      0.00000
     21      17.8014      0.00000
     22      18.8168      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0249      2.00000
      2      -7.0113      2.00000
      3      -5.3934      2.00000
      4      -5.3113      2.00000
      5      -2.7200      2.00000
      6      -0.5007      2.00000
      7      -0.4096      2.00000
      8       0.4682      2.00000
      9       1.4999      2.00000
     10       2.4394      2.00000
     11       2.5829      2.00000
     12       3.1163      2.00000
     13       4.2690      2.00000
     14       4.2793      2.00000
     15       6.1953      2.00000
     16       7.6347      2.00000
     17      11.0945      0.00000
     18      14.1689      0.00000
     19      16.6824      0.00000
     20      16.9873      0.00000
     21      17.1853      0.00000
     22      17.2619      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4867      2.00000
      2      -6.8669      2.00000
      3      -5.6733      2.00000
      4      -3.5517      2.00000
      5      -3.1788      2.00000
      6      -1.2514      2.00000
      7      -0.3843      2.00000
      8       1.0950      2.00000
      9       2.4480      2.00000
     10       2.5703      2.00000
     11       2.8488      2.00000
     12       3.9719      2.00000
     13       5.4138      2.00000
     14       6.2132      2.00000
     15       7.5204      2.00000
     16       9.2670      2.00000
     17      10.2448      0.00003
     18      14.0959      0.00000
     19      14.1320      0.00000
     20      14.7079      0.00000
     21      15.6308      0.00000
     22      16.2525      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5016      2.00000
      2      -9.3010      2.00000
      3      -5.3454      2.00000
      4      -3.4541      2.00000
      5      -2.0056      2.00000
      6      -1.0329      2.00000
      7       0.7235      2.00000
      8       1.1510      2.00000
      9       1.5739      2.00000
     10       2.7748      2.00000
     11       2.8709      2.00000
     12       5.0143      2.00000
     13       5.2676      2.00000
     14       5.3486      2.00000
     15       5.5273      2.00000
     16       9.6994      1.99955
     17      11.0701      0.00000
     18      12.5049      0.00000
     19      12.5662      0.00000
     20      16.8197      0.00000
     21      17.4113      0.00000
     22      18.1263      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.9058      2.00000
      2      -8.0931      2.00000
      3      -6.5767      2.00000
      4      -5.1112      2.00000
      5      -3.0617      2.00000
      6      -0.7967      2.00000
      7       0.9282      2.00000
      8       0.9440      2.00000
      9       1.5128      2.00000
     10       2.1193      2.00000
     11       2.5783      2.00000
     12       3.4463      2.00000
     13       4.5450      2.00000
     14       4.5565      2.00000
     15       7.2639      2.00000
     16       8.9938      2.00000
     17       9.6775      1.99987
     18      12.7647      0.00000
     19      13.9264      0.00000
     20      16.9967      0.00000
     21      18.2566      0.00000
     22      18.7395      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2373      2.00000
      2      -7.5846      2.00000
      3      -6.2353      2.00000
      4      -6.0151      2.00000
      5      -0.9925      2.00000
      6      -0.7173      2.00000
      7      -0.3468      2.00000
      8       1.0468      2.00000
      9       1.0750      2.00000
     10       1.1058      2.00000
     11       1.3904      2.00000
     12       4.1800      2.00000
     13       4.8356      2.00000
     14       6.2987      2.00000
     15       6.8462      2.00000
     16       8.1406      2.00000
     17       9.5448      2.00000
     18      14.6220      0.00000
     19      14.7349      0.00000
     20      16.2238      0.00000
     21      17.1833      0.00000
     22      17.8351      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6114      2.00000
      2      -9.1537      2.00000
      3      -5.6457      2.00000
      4      -2.8510      2.00000
      5      -1.7032      2.00000
      6      -0.0984      2.00000
      7      -0.0709      2.00000
      8       0.2019      2.00000
      9       1.3361      2.00000
     10       3.0582      2.00000
     11       3.0914      2.00000
     12       3.9029      2.00000
     13       4.3335      2.00000
     14       5.0855      2.00000
     15       8.3542      2.00000
     16       8.8754      2.00000
     17       9.6456      1.99998
     18      14.9890      0.00000
     19      15.0720      0.00000
     20      16.3509      0.00000
     21      16.6716      0.00000
     22      17.4205      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8221      2.00000
      2      -8.7647      2.00000
      3      -4.4951      2.00000
      4      -3.9334      2.00000
      5      -2.9200      2.00000
      6      -1.8277      2.00000
      7      -0.5849      2.00000
      8       1.9225      2.00000
      9       2.6182      2.00000
     10       3.5175      2.00000
     11       4.1504      2.00000
     12       4.4954      2.00000
     13       4.6001      2.00000
     14       6.0325      2.00000
     15       6.6461      2.00000
     16       7.3576      2.00000
     17      11.2206      0.00000
     18      13.2783      0.00000
     19      14.6033      0.00000
     20      15.1388      0.00000
     21      16.5321      0.00000
     22      16.6619      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4465      2.00000
      2      -7.1655      2.00000
      3      -6.3096      2.00000
      4      -5.3490      2.00000
      5      -2.5536      2.00000
      6      -2.3227      2.00000
      7      -0.9833      2.00000
      8       1.9760      2.00000
      9       2.3656      2.00000
     10       2.5533      2.00000
     11       2.5662      2.00000
     12       4.0271      2.00000
     13       4.2662      2.00000
     14       5.5126      2.00000
     15       6.4732      2.00000
     16       8.6820      2.00000
     17      10.8433      0.00000
     18      13.0212      0.00000
     19      14.9615      0.00000
     20      16.0053      0.00000
     21      16.5122      0.00000
     22      17.0290      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.1797      2.00000
      2      -7.6888      2.00000
      3      -6.9965      2.00000
      4      -4.5152      2.00000
      5      -2.1521      2.00000
      6      -0.5491      2.00000
      7      -0.3597      2.00000
      8       0.3394      2.00000
      9       0.3423      2.00000
     10       2.2883      2.00000
     11       2.6118      2.00000
     12       3.4726      2.00000
     13       5.2606      2.00000
     14       5.4835      2.00000
     15       5.8310      2.00000
     16      10.6472      0.00000
     17      10.9820      0.00000
     18      12.2940      0.00000
     19      14.5542      0.00000
     20      16.4554      0.00000
     21      16.6195      0.00000
     22      17.5678      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7455      2.00000
      2      -8.9367      2.00000
      3      -5.1330      2.00000
      4      -3.8488      2.00000
      5      -2.1150      2.00000
      6      -0.1807      2.00000
      7       0.5061      2.00000
      8       0.6713      2.00000
      9       1.1292      2.00000
     10       3.0370      2.00000
     11       3.3603      2.00000
     12       3.5508      2.00000
     13       4.4851      2.00000
     14       5.3435      2.00000
     15       7.7897      2.00000
     16       9.6292      1.99999
     17      10.8987      0.00000
     18      12.8446      0.00000
     19      14.7498      0.00000
     20      15.3220      0.00000
     21      15.9307      0.00000
     22      17.6047      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5444      2.00000
      2      -6.4031      2.00000
      3      -5.0768      2.00000
      4      -3.7650      2.00000
      5      -3.5857      2.00000
      6      -2.4341      2.00000
      7      -2.1511      2.00000
      8       2.2056      2.00000
      9       3.5248      2.00000
     10       3.9571      2.00000
     11       3.9774      2.00000
     12       4.0480      2.00000
     13       5.7497      2.00000
     14       6.1711      2.00000
     15       7.1692      2.00000
     16       8.1001      2.00000
     17       9.5142      2.00000
     18      13.4470      0.00000
     19      13.4987      0.00000
     20      14.8297      0.00000
     21      15.5787      0.00000
     22      16.9093      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0636      2.00000
      2      -7.1012      2.00000
      3      -5.0452      2.00000
      4      -4.0695      2.00000
      5      -3.4400      2.00000
      6      -3.1198      2.00000
      7      -0.7376      2.00000
      8       1.4339      2.00000
      9       2.3363      2.00000
     10       2.9397      2.00000
     11       3.1084      2.00000
     12       3.3175      2.00000
     13       3.5172      2.00000
     14       5.3897      2.00000
     15       6.6325      2.00000
     16       7.0599      2.00000
     17      10.8811      0.00000
     18      13.7046      0.00000
     19      16.2876      0.00000
     20      16.3169      0.00000
     21      16.3449      0.00000
     22      17.5427      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0066      2.00000
      2      -7.3219      2.00000
      3      -5.5318      2.00000
      4      -4.3157      2.00000
      5      -2.6055      2.00000
      6      -1.9000      2.00000
      7       0.1742      2.00000
      8       0.6387      2.00000
      9       0.9976      2.00000
     10       2.0579      2.00000
     11       2.8308      2.00000
     12       3.3775      2.00000
     13       4.3577      2.00000
     14       4.6482      2.00000
     15       5.2208      2.00000
     16       9.6229      2.00000
     17      12.0707      0.00000
     18      12.7870      0.00000
     19      14.3716      0.00000
     20      16.5666      0.00000
     21      17.1461      0.00000
     22      17.5139      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5319      2.00000
      2      -6.6003      2.00000
      3      -5.0685      2.00000
      4      -4.3897      2.00000
      5      -3.5058      2.00000
      6      -1.9367      2.00000
      7       0.5635      2.00000
      8       1.2297      2.00000
      9       2.4305      2.00000
     10       2.4898      2.00000
     11       2.6208      2.00000
     12       4.7236      2.00000
     13       5.3835      2.00000
     14       6.0204      2.00000
     15       7.3178      2.00000
     16      10.4142      0.00000
     17      10.7045      0.00000
     18      12.1615      0.00000
     19      13.2559      0.00000
     20      14.1141      0.00000
     21      16.4610      0.00000
     22      16.9719      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2724      2.00000
      2      -8.5238      2.00000
      3      -6.6720      2.00000
      4      -3.2665      2.00000
      5      -2.8140      2.00000
      6      -1.2627      2.00000
      7      -0.5268      2.00000
      8       1.2886      2.00000
      9       2.5090      2.00000
     10       3.1867      2.00000
     11       4.0122      2.00000
     12       4.0420      2.00000
     13       5.5899      2.00000
     14       5.7699      2.00000
     15       7.0637      2.00000
     16       7.6401      2.00000
     17      11.2468      0.00000
     18      12.1689      0.00000
     19      13.4254      0.00000
     20      16.9514      0.00000
     21      17.7466      0.00000
     22      17.7924      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7456      2.00000
      2      -7.1544      2.00000
      3      -6.3454      2.00000
      4      -6.1819      2.00000
      5      -1.8928      2.00000
      6      -1.6896      2.00000
      7      -0.8918      2.00000
      8       0.3595      2.00000
      9       0.4762      2.00000
     10       1.2538      2.00000
     11       1.8713      2.00000
     12       4.0548      2.00000
     13       5.5740      2.00000
     14       6.1153      2.00000
     15       8.6498      2.00000
     16       8.6746      2.00000
     17      12.4739      0.00000
     18      12.6819      0.00000
     19      14.5994      0.00000
     20      17.3911      0.00000
     21      17.6907      0.00000
     22      18.0961      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9413      2.00000
      2      -7.3222      2.00000
      3      -6.1355      2.00000
      4      -5.3632      2.00000
      5      -3.5417      2.00000
      6      -0.4494      2.00000
      7      -0.3477      2.00000
      8      -0.1480      2.00000
      9       0.4232      2.00000
     10       1.6081      2.00000
     11       2.4892      2.00000
     12       2.6445      2.00000
     13       4.7827      2.00000
     14       5.0989      2.00000
     15       9.4219      2.00000
     16      10.8456      0.00000
     17      12.5465      0.00000
     18      12.7833      0.00000
     19      15.1167      0.00000
     20      16.4189      0.00000
     21      16.8059      0.00000
     22      18.7206      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3519      2.00000
      2      -8.5147      2.00000
      3      -6.3952      2.00000
      4      -4.0236      2.00000
      5      -1.8790      2.00000
      6      -1.6988      2.00000
      7       0.4475      2.00000
      8       1.7758      2.00000
      9       2.3651      2.00000
     10       2.6849      2.00000
     11       3.1236      2.00000
     12       3.2866      2.00000
     13       4.8123      2.00000
     14       5.1299      2.00000
     15       7.0157      2.00000
     16      10.7275      0.00000
     17      11.6117      0.00000
     18      12.1960      0.00000
     19      14.5906      0.00000
     20      15.8824      0.00000
     21      15.9549      0.00000
     22      16.7063      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.1982      2.00000
      2      -8.6543      2.00000
      3      -8.0771      2.00000
      4      -5.2092      2.00000
      5      -1.8446      2.00000
      6       0.2795      2.00000
      7       1.1076      2.00000
      8       1.7227      2.00000
      9       1.7488      2.00000
     10       3.0537      2.00000
     11       3.4778      2.00000
     12       4.7245      2.00000
     13       4.7937      2.00000
     14       5.8760      2.00000
     15       6.4254      2.00000
     16       8.3975      2.00000
     17      10.3583      0.00000
     18      11.1962      0.00000
     19      14.1770      0.00000
     20      16.6086      0.00000
     21      17.2023      0.00000
     22      18.4942      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.7004      2.00000
      2      -7.6260      2.00000
      3      -6.7559      2.00000
      4      -5.4395      2.00000
      5      -3.8112      2.00000
      6      -3.4687      2.00000
      7      -1.3758      2.00000
      8      -0.5780      2.00000
      9       2.3716      2.00000
     10       2.9533      2.00000
     11       3.7098      2.00000
     12       5.0223      2.00000
     13       6.6547      2.00000
     14       7.2162      2.00000
     15       7.7317      2.00000
     16       8.7272      2.00000
     17       9.9767      0.67940
     18      12.8770      0.00000
     19      14.0387      0.00000
     20      16.0214      0.00000
     21      16.4481      0.00000
     22      17.1587      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0098      2.00000
      2      -7.3678      2.00000
      3      -7.0551      2.00000
      4      -5.1021      2.00000
      5      -3.2611      2.00000
      6      -2.8179      2.00000
      7      -1.7856      2.00000
      8      -1.4897      2.00000
      9       2.3024      2.00000
     10       3.4765      2.00000
     11       3.6508      2.00000
     12       4.3452      2.00000
     13       5.2710      2.00000
     14       6.5345      2.00000
     15       9.6022      2.00000
     16       9.8378      1.87911
     17      10.4950      0.00000
     18      12.6247      0.00000
     19      15.0311      0.00000
     20      15.0486      0.00000
     21      15.2377      0.00000
     22      17.8929      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3378      2.00000
      2      -8.5052      2.00000
      3      -8.1691      2.00000
      4      -5.0606      2.00000
      5      -1.3466      2.00000
      6       0.3353      2.00000
      7       1.4059      2.00000
      8       1.6543      2.00000
      9       1.9001      2.00000
     10       2.1637      2.00000
     11       3.4721      2.00000
     12       3.6683      2.00000
     13       4.4237      2.00000
     14       4.8771      2.00000
     15       7.3519      2.00000
     16       9.8116      1.94534
     17      10.3504      0.00000
     18      12.1540      0.00000
     19      15.2166      0.00000
     20      16.1459      0.00000
     21      16.7598      0.00000
     22      17.5923      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9804      2.00000
      2      -7.3549      2.00000
      3      -7.0476      2.00000
      4      -6.8790      2.00000
      5      -1.0407      2.00000
      6      -0.9917      2.00000
      7      -0.7418      2.00000
      8       2.9833      2.00000
      9       3.1735      2.00000
     10       3.2037      2.00000
     11       3.9446      2.00000
     12       5.4413      2.00000
     13       5.4524      2.00000
     14       5.7680      2.00000
     15       5.7717      2.00000
     16       6.2745      2.00000
     17      12.2763      0.00000
     18      12.7176      0.00000
     19      13.3947      0.00000
     20      15.2453      0.00000
     21      15.8422      0.00000
     22      16.6194      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7105      2.00000
      2      -6.1691      2.00000
      3      -5.8498      2.00000
      4      -5.8360      2.00000
      5      -4.2274      2.00000
      6      -3.6943      2.00000
      7      -2.6081      2.00000
      8      -0.5968      2.00000
      9       3.0998      2.00000
     10       3.3033      2.00000
     11       4.0399      2.00000
     12       5.0346      2.00000
     13       5.6064      2.00000
     14       7.3463      2.00000
     15       7.6158      2.00000
     16      10.3443      0.00000
     17      11.1808      0.00000
     18      13.1742      0.00000
     19      13.4161      0.00000
     20      14.3754      0.00000
     21      15.4846      0.00000
     22      16.4059      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4247      2.00000
      2      -7.1363      2.00000
      3      -6.3451      2.00000
      4      -5.5455      2.00000
      5      -3.1428      2.00000
      6      -2.4778      2.00000
      7      -2.1003      2.00000
      8      -2.0156      2.00000
      9       1.8609      2.00000
     10       3.5284      2.00000
     11       3.9060      2.00000
     12       4.7071      2.00000
     13       5.9400      2.00000
     14       6.5266      2.00000
     15       8.9177      2.00000
     16       9.4280      2.00000
     17      11.6244      0.00000
     18      13.4172      0.00000
     19      14.1138      0.00000
     20      14.2782      0.00000
     21      16.3204      0.00000
     22      16.3355      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9225      2.00000
      2      -7.5467      2.00000
      3      -7.1257      2.00000
      4      -6.9059      2.00000
      5      -0.7051      2.00000
      6       0.3666      2.00000
      7       0.7059      2.00000
      8       1.5517      2.00000
      9       1.8371      2.00000
     10       2.3542      2.00000
     11       3.2626      2.00000
     12       3.6052      2.00000
     13       4.4730      2.00000
     14       6.5585      2.00000
     15       8.2661      2.00000
     16       8.2989      2.00000
     17       9.8935      1.55482
     18      13.2064      0.00000
     19      14.2115      0.00000
     20      15.3039      0.00000
     21      15.9244      0.00000
     22      17.5334      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5326      2.00000
      2      -8.1780      2.00000
      3      -5.1903      2.00000
      4      -5.0648      2.00000
      5      -3.3622      2.00000
      6      -1.8841      2.00000
      7       0.4888      2.00000
      8       0.8499      2.00000
      9       3.3213      2.00000
     10       3.7751      2.00000
     11       3.8413      2.00000
     12       4.6844      2.00000
     13       5.4834      2.00000
     14       5.9128      2.00000
     15       6.6915      2.00000
     16       6.8825      2.00000
     17      12.4563      0.00000
     18      12.9574      0.00000
     19      14.7407      0.00000
     20      14.9212      0.00000
     21      15.8223      0.00000
     22      16.1836      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0991      2.00000
      2      -6.8522      2.00000
      3      -6.3191      2.00000
      4      -5.0727      2.00000
      5      -2.8942      2.00000
      6      -2.4923      2.00000
      7      -1.8626      2.00000
      8       1.0794      2.00000
      9       1.1473      2.00000
     10       1.5554      2.00000
     11       1.5726      2.00000
     12       4.7530      2.00000
     13       4.9132      2.00000
     14       7.1151      2.00000
     15       7.6362      2.00000
     16       9.7272      1.99816
     17      12.6866      0.00000
     18      14.5091      0.00000
     19      14.5676      0.00000
     20      14.8353      0.00000
     21      17.1764      0.00000
     22      17.6480      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0790      2.00000
      2      -6.7955      2.00000
      3      -6.7281      2.00000
      4      -4.4952      2.00000
      5      -3.9523      2.00000
      6      -0.9128      2.00000
      7      -0.6882      2.00000
      8      -0.1796      2.00000
      9      -0.1616      2.00000
     10       2.4752      2.00000
     11       2.6104      2.00000
     12       3.2016      2.00000
     13       4.1513      2.00000
     14       5.6550      2.00000
     15       8.8565      2.00000
     16      12.1859      0.00000
     17      12.5828      0.00000
     18      13.3934      0.00000
     19      14.3853      0.00000
     20      14.4133      0.00000
     21      17.8190      0.00000
     22      17.9151      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5478      2.00000
      2      -8.0940      2.00000
      3      -5.5684      2.00000
      4      -5.2240      2.00000
      5      -3.3012      2.00000
      6       0.4318      2.00000
      7       0.5357      2.00000
      8       1.1910      2.00000
      9       1.6723      2.00000
     10       2.6543      2.00000
     11       3.3786      2.00000
     12       3.6129      2.00000
     13       4.8857      2.00000
     14       5.6451      2.00000
     15       7.3339      2.00000
     16       9.5502      2.00000
     17      12.0145      0.00000
     18      13.5337      0.00000
     19      14.2494      0.00000
     20      14.5268      0.00000
     21      15.6162      0.00000
     22      17.1965      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
  9.485  12.597   0.000  -0.001   0.000  -0.002   0.005  -0.001
 12.597  16.729   0.000  -0.002   0.001  -0.002   0.007  -0.002
  0.000   0.000  -3.711   0.000   0.000   7.268  -0.000  -0.001
 -0.001  -0.002   0.000  -3.709  -0.002  -0.000   7.267   0.003
  0.000   0.001   0.000  -0.002  -3.710  -0.001   0.003   7.266
 -0.002  -0.002   7.268  -0.000  -0.001 -16.331  -0.001   0.002
  0.005   0.007  -0.000   7.267   0.003  -0.001 -16.335  -0.005
 -0.001  -0.002  -0.001   0.003   7.266   0.002  -0.005 -16.331
 total augmentation occupancy for first ion, spin component:           1
  7.024  -3.038   0.085  -0.370  -0.019   0.013  -0.053  -0.002
 -3.038   1.426  -0.043   0.244  -0.001  -0.006   0.026   0.001
  0.085  -0.043   1.678  -0.094   0.006   0.145  -0.012  -0.001
 -0.370   0.244  -0.094   1.270   0.064  -0.012   0.085   0.018
 -0.019  -0.001   0.006   0.064   1.567  -0.001   0.018   0.132
  0.013  -0.006   0.145  -0.012  -0.001   0.014  -0.001  -0.000
 -0.053   0.026  -0.012   0.085   0.018  -0.001   0.008   0.002
 -0.002   0.001  -0.001   0.018   0.132  -0.000   0.002   0.013


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


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0029: real time    0.0029
    FORNL :  cpu time    0.1489: real time    0.1490
    STRESS:  cpu time    0.3513: real time    0.3513
    FORCOR:  cpu time    0.0374: real time    0.0374
    FORHAR:  cpu time    0.0091: real time    0.0091
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -395.34010  -339.81514  -631.68585   -14.98988   -44.66595    97.22473
  Hartree    49.12607    57.20932    -0.01686    -4.53179    -6.36908    19.72247
  E(xc)    -120.07650  -119.98039  -120.68885    -0.09882     0.00682     0.48098
  Local    -117.56816  -172.08329   149.93631    18.62481    45.82082  -107.97457
  n-local   -22.68381   -24.22361   -23.76515    -0.87798     0.28370     1.88824
  augment    -2.62864    -2.66927    -2.61561     0.01423     0.01327    -0.04337
  Kinetic   491.54667   493.29796   528.42591     4.30144     4.87818   -32.42191
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.63457     2.72550    10.57982     2.44202    -0.03223   -21.12343
  in kB    -224.40727    92.18717   357.85092    82.59854    -1.09015  -714.47727
  external pressure =       75.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.109E+01 0.547E+01 -.216E+02   -.140E+01 -.622E+01 0.233E+02   0.800E+00 -.510E+00 -.206E+01   0.112E-03 -.115E-03 0.350E-04
   -.109E+01 -.547E+01 0.216E+02   0.140E+01 0.622E+01 -.233E+02   -.800E+00 0.510E+00 0.206E+01   -.112E-03 0.115E-03 -.350E-04
   0.109E+01 0.547E+01 -.216E+02   -.140E+01 -.622E+01 0.233E+02   0.800E+00 -.510E+00 -.206E+01   0.112E-03 -.115E-03 0.350E-04
   -.109E+01 -.547E+01 0.216E+02   0.140E+01 0.622E+01 -.233E+02   -.800E+00 0.510E+00 0.206E+01   -.112E-03 0.115E-03 -.350E-04
   0.109E+01 0.547E+01 -.216E+02   -.140E+01 -.622E+01 0.233E+02   0.800E+00 -.510E+00 -.206E+01   0.112E-03 -.115E-03 0.350E-04
   -.109E+01 -.547E+01 0.216E+02   0.140E+01 0.622E+01 -.233E+02   -.800E+00 0.510E+00 0.206E+01   -.112E-03 0.115E-03 -.350E-04
   0.109E+01 0.547E+01 -.216E+02   -.140E+01 -.622E+01 0.233E+02   0.800E+00 -.510E+00 -.206E+01   0.112E-03 -.115E-03 0.350E-04
   -.109E+01 -.547E+01 0.216E+02   0.140E+01 0.622E+01 -.233E+02   -.800E+00 0.510E+00 0.206E+01   -.112E-03 0.115E-03 -.350E-04
 -----------------------------------------------------------------------------------------------
   -.623E-12 0.874E-12 -.120E-12   -.275E-13 -.107E-13 0.000E+00   -.555E-15 0.000E+00 0.444E-15   0.286E-14 0.355E-14 -.821E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.78764     -1.97146     -1.03066         0.488457     -1.260965     -0.417962
      2.20321     -2.55670     -0.95108        -0.488457      1.260965      0.417962
      2.06889     -0.57894      1.31238         0.488457     -1.260965     -0.417962
      3.48447     -1.16418      1.39196        -0.488457      1.260965      0.417962
      1.62134      0.31355     -1.15567         0.488457     -1.260965     -0.417962
      3.03691     -0.27169     -1.07609        -0.488457      1.260965      0.417962
      3.25295     -1.57621     -0.49254         0.488457     -1.260965     -0.417962
      4.66853     -2.16145     -0.41296        -0.488457      1.260965      0.417962
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -65.90330759 eV

  energy  without entropy=      -65.89925941  energy(sigma->0) =      -65.90128350
 
 d Force = 0.5781162E-01[ 0.568E-01, 0.588E-01]  d Energy = 0.5772635E-01 0.853E-04
 d Force =-0.1144617E+01[-0.115E+01,-0.114E+01]  d Ewald  =-0.1144770E+01 0.152E-03


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


    POTLOK:  cpu time    0.0389: real time    0.0389


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




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


    WAVPRE:  cpu time    0.0083: real time    0.0083
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0308: real time    0.0308
     LOOP+:  cpu time    4.9930: real time    4.9939


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


    POTLOK:  cpu time    0.0414: real time    0.0414
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.7623: real time    0.7624
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0730: real time    0.0731
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8819: real time    0.8819

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.1026974E+00  (-0.4752811E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.6993289 magnetization 

 Broyden mixing:
  rms(total) = 0.36863E-01    rms(broyden)= 0.36843E-01
  rms(prec ) = 0.70777E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1364.49718805
  -Hartree energ DENC   =      -107.28668578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.47717698
  PAW double counting   =      2859.73815963    -2865.03906974
  entropy T*S    EENTRO =        -0.00597963
  eigenvalues    EBANDS =        11.41537142
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.00600496 eV

  energy without entropy =      -66.00002533  energy(sigma->0) =      -66.00301515


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0401
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.7709: real time    0.7718
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0504: real time    0.0504
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8662: real time    0.8671

 eigenvalue-minimisations  :  1822
 total energy-change (2. order) :-0.3354051E-02  (-0.5789978E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7008187 magnetization 

 Broyden mixing:
  rms(total) = 0.23517E-01    rms(broyden)= 0.23516E-01
  rms(prec ) = 0.44473E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9004
  1.9004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1364.49718805
  -Hartree energ DENC   =      -107.44608617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.48994721
  PAW double counting   =      2872.85117184    -2878.15741854
  entropy T*S    EENTRO =        -0.00590964
  eigenvalues    EBANDS =        11.56391413
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.00935901 eV

  energy without entropy =      -66.00344938  energy(sigma->0) =      -66.00640420


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0297: real time    0.0297
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.5802: real time    0.5803
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0485: real time    0.0485
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6621: real time    0.6622

 eigenvalue-minimisations  :  1658
 total energy-change (2. order) : 0.1117343E-02  (-0.3633680E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7003104 magnetization 

 Broyden mixing:
  rms(total) = 0.32784E-02    rms(broyden)= 0.32779E-02
  rms(prec ) = 0.57049E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5965
  0.9878  2.2053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1364.49718805
  -Hartree energ DENC   =      -107.70700105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.51078571
  PAW double counting   =      2891.91305854    -2897.23089121
  entropy T*S    EENTRO =        -0.00581644
  eigenvalues    EBANDS =        11.81660061
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.00824167 eV

  energy without entropy =      -66.00242523  energy(sigma->0) =      -66.00533345


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5682: real time    0.5682
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0691: real time    0.0691
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.6698: real time    0.6698

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.2768294E-04  (-0.4437344E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7003501 magnetization 

 Broyden mixing:
  rms(total) = 0.25200E-02    rms(broyden)= 0.25199E-02
  rms(prec ) = 0.35089E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8644
  1.1540  2.7144  1.7248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1364.49718805
  -Hartree energ DENC   =      -107.68419756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.50899886
  PAW double counting   =      2892.57114971    -2897.88795912
  entropy T*S    EENTRO =        -0.00582507
  eigenvalues    EBANDS =        11.79454166
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.00826935 eV

  energy without entropy =      -66.00244428  energy(sigma->0) =      -66.00535682


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0466
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.8253: real time    0.8264
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0986: real time    0.0987
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.9762: real time    0.9774

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3126058E-05  (-0.7514362E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7003618 magnetization 

 Broyden mixing:
  rms(total) = 0.23454E-03    rms(broyden)= 0.23452E-03
  rms(prec ) = 0.42874E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6503
  2.5928  1.9590  1.0659  0.9836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1364.49718805
  -Hartree energ DENC   =      -107.67864089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.50863838
  PAW double counting   =      2896.10216307    -2901.41870638
  entropy T*S    EENTRO =        -0.00582915
  eigenvalues    EBANDS =        11.78908032
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.00827248 eV

  energy without entropy =      -66.00244333  energy(sigma->0) =      -66.00535790


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0544: real time    0.0545
    SETDIJ:  cpu time    0.0051: real time    0.0051
     EDDAV:  cpu time    0.6701: real time    0.6701
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7302: real time    0.7303

 eigenvalue-minimisations  :  1066
 total energy-change (2. order) : 0.1159756E-06  (-0.6382778E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7003618 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1364.49718805
  -Hartree energ DENC   =      -107.67598037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.50842692
  PAW double counting   =      2896.01333262    -2901.32976233
  entropy T*S    EENTRO =        -0.00583002
  eigenvalues    EBANDS =        11.78651866
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.00827236 eV

  energy without entropy =      -66.00244234  energy(sigma->0) =      -66.00535735


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2632       2 -46.2632       3 -46.2632       4 -46.2632       5 -46.2632
       6 -46.2632       7 -46.2632       8 -46.2632
 
 
 
 E-fermi :  10.0584     XC(G=0): -13.1199     alpha+bet :-16.9267

 Fermi energy:        10.0583958671

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4574      2.00000
      2      -7.1320      2.00000
      3      -5.6015      2.00000
      4      -3.5921      2.00000
      5      -2.8072      2.00000
      6      -1.6916      2.00000
      7      -1.2520      2.00000
      8       1.0337      2.00000
      9       2.1432      2.00000
     10       3.4202      2.00000
     11       4.1084      2.00000
     12       5.1061      2.00000
     13       5.2885      2.00000
     14       5.5145      2.00000
     15       6.5146      2.00000
     16       9.3422      2.00000
     17       9.6216      2.00000
     18      12.4400      0.00000
     19      13.2495      0.00000
     20      14.8980      0.00000
     21      16.4699      0.00000
     22      17.0047      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9097      2.00000
      2      -7.2265      2.00000
      3      -6.2280      2.00000
      4      -4.4519      2.00000
      5      -2.7479      2.00000
      6      -1.3434      2.00000
      7      -0.2134      2.00000
      8       0.5287      2.00000
      9       1.6303      2.00000
     10       2.2082      2.00000
     11       2.8565      2.00000
     12       3.6838      2.00000
     13       4.6346      2.00000
     14       4.9813      2.00000
     15       5.2130      2.00000
     16       6.8199      2.00000
     17      12.3183      0.00000
     18      12.3356      0.00000
     19      14.8842      0.00000
     20      17.2889      0.00000
     21      18.0074      0.00000
     22      18.7407      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0473      2.00000
      2      -7.0465      2.00000
      3      -5.4232      2.00000
      4      -5.3806      2.00000
      5      -2.7633      2.00000
      6      -0.5049      2.00000
      7      -0.4509      2.00000
      8       0.5310      2.00000
      9       1.3695      2.00000
     10       2.3986      2.00000
     11       2.4016      2.00000
     12       2.9764      2.00000
     13       4.2338      2.00000
     14       4.3158      2.00000
     15       6.2831      2.00000
     16       7.6165      2.00000
     17      11.1317      0.00000
     18      14.3170      0.00000
     19      16.5493      0.00000
     20      16.8786      0.00000
     21      17.1358      0.00000
     22      17.2610      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5059      2.00000
      2      -6.9075      2.00000
      3      -5.7203      2.00000
      4      -3.6147      2.00000
      5      -3.1809      2.00000
      6      -1.2842      2.00000
      7      -0.5433      2.00000
      8       1.0744      2.00000
      9       2.3125      2.00000
     10       2.7330      2.00000
     11       2.9198      2.00000
     12       3.8390      2.00000
     13       5.4517      2.00000
     14       5.9332      2.00000
     15       7.6156      2.00000
     16       9.1665      2.00000
     17      10.0931      0.62387
     18      13.9858      0.00000
     19      14.4504      0.00000
     20      14.7067      0.00000
     21      15.5062      0.00000
     22      16.5121      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5226      2.00000
      2      -9.3281      2.00000
      3      -5.3748      2.00000
      4      -3.5367      2.00000
      5      -2.0364      2.00000
      6      -1.1619      2.00000
      7       0.7316      2.00000
      8       1.1076      2.00000
      9       1.5201      2.00000
     10       2.7399      2.00000
     11       2.9331      2.00000
     12       4.8846      2.00000
     13       5.3220      2.00000
     14       5.3230      2.00000
     15       5.4043      2.00000
     16       9.6988      2.00000
     17      10.9764      0.00000
     18      12.3740      0.00000
     19      12.5760      0.00000
     20      16.7844      0.00000
     21      17.6044      0.00000
     22      18.1171      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.9302      2.00000
      2      -8.1299      2.00000
      3      -6.6161      2.00000
      4      -5.0802      2.00000
      5      -3.2477      2.00000
      6      -0.8294      2.00000
      7       0.8924      2.00000
      8       1.0196      2.00000
      9       1.4344      2.00000
     10       2.1463      2.00000
     11       2.5773      2.00000
     12       3.3100      2.00000
     13       4.3212      2.00000
     14       4.4532      2.00000
     15       7.4019      2.00000
     16       9.0874      2.00000
     17       9.6814      2.00000
     18      12.6605      0.00000
     19      13.9955      0.00000
     20      16.8714      0.00000
     21      17.9416      0.00000
     22      18.9878      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2624      2.00000
      2      -7.6070      2.00000
      3      -6.2981      2.00000
      4      -6.0466      2.00000
      5      -1.1248      2.00000
      6      -0.6308      2.00000
      7      -0.4283      2.00000
      8       0.9420      2.00000
      9       1.0486      2.00000
     10       1.1004      2.00000
     11       1.3872      2.00000
     12       4.0335      2.00000
     13       4.6430      2.00000
     14       6.2788      2.00000
     15       7.0448      2.00000
     16       8.2320      2.00000
     17       9.4006      2.00000
     18      14.6697      0.00000
     19      14.7312      0.00000
     20      16.0915      0.00000
     21      17.0905      0.00000
     22      17.8204      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6323      2.00000
      2      -9.1790      2.00000
      3      -5.7015      2.00000
      4      -2.8961      2.00000
      5      -1.7754      2.00000
      6      -0.1838      2.00000
      7      -0.1394      2.00000
      8       0.1631      2.00000
      9       1.4251      2.00000
     10       2.9362      2.00000
     11       3.1487      2.00000
     12       3.7620      2.00000
     13       4.5439      2.00000
     14       4.8085      2.00000
     15       8.4123      2.00000
     16       8.8806      2.00000
     17       9.4506      2.00000
     18      14.8140      0.00000
     19      15.1018      0.00000
     20      16.2453      0.00000
     21      16.5626      0.00000
     22      17.7071      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8438      2.00000
      2      -8.7905      2.00000
      3      -4.5104      2.00000
      4      -3.9946      2.00000
      5      -2.9588      2.00000
      6      -1.9934      2.00000
      7      -0.6136      2.00000
      8       1.8956      2.00000
      9       2.6961      2.00000
     10       3.4143      2.00000
     11       4.1847      2.00000
     12       4.3205      2.00000
     13       4.7559      2.00000
     14       5.9424      2.00000
     15       6.4836      2.00000
     16       7.4529      2.00000
     17      11.0395      0.00000
     18      13.1132      0.00000
     19      14.4671      0.00000
     20      15.1575      0.00000
     21      16.5961      0.00000
     22      16.6716      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4745      2.00000
      2      -7.1941      2.00000
      3      -6.3206      2.00000
      4      -5.4047      2.00000
      5      -2.5622      2.00000
      6      -2.4691      2.00000
      7      -1.0401      2.00000
      8       2.0146      2.00000
      9       2.3972      2.00000
     10       2.4182      2.00000
     11       2.5275      2.00000
     12       3.9098      2.00000
     13       4.3042      2.00000
     14       5.6097      2.00000
     15       6.2008      2.00000
     16       8.9225      2.00000
     17      10.6473      0.00000
     18      12.9760      0.00000
     19      14.9771      0.00000
     20      16.1504      0.00000
     21      16.3812      0.00000
     22      16.8145      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2019      2.00000
      2      -7.7216      2.00000
      3      -7.0470      2.00000
      4      -4.5508      2.00000
      5      -2.1876      2.00000
      6      -0.5090      2.00000
      7      -0.2902      2.00000
      8       0.1907      2.00000
      9       0.2050      2.00000
     10       2.1014      2.00000
     11       2.5816      2.00000
     12       3.4462      2.00000
     13       5.2913      2.00000
     14       5.3046      2.00000
     15       5.9676      2.00000
     16      10.6144      0.00000
     17      10.8941      0.00000
     18      12.4267      0.00000
     19      14.6624      0.00000
     20      16.4486      0.00000
     21      16.5483      0.00000
     22      17.6672      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7666      2.00000
      2      -8.9629      2.00000
      3      -5.2023      2.00000
      4      -3.9032      2.00000
      5      -2.1272      2.00000
      6      -0.1645      2.00000
      7       0.5171      2.00000
      8       0.6167      2.00000
      9       1.0297      2.00000
     10       2.9527      2.00000
     11       3.2259      2.00000
     12       3.3567      2.00000
     13       4.4357      2.00000
     14       5.5373      2.00000
     15       7.8651      2.00000
     16       9.5861      2.00000
     17      10.6718      0.00000
     18      12.7795      0.00000
     19      14.7486      0.00000
     20      15.4780      0.00000
     21      15.7730      0.00000
     22      17.7308      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5640      2.00000
      2      -6.4534      2.00000
      3      -5.1125      2.00000
      4      -3.7592      2.00000
      5      -3.5610      2.00000
      6      -2.4942      2.00000
      7      -2.3720      2.00000
      8       2.1988      2.00000
      9       3.3948      2.00000
     10       3.8840      2.00000
     11       4.0695      2.00000
     12       4.1383      2.00000
     13       5.8345      2.00000
     14       6.2199      2.00000
     15       6.9281      2.00000
     16       7.9656      2.00000
     17       9.3678      2.00000
     18      13.2819      0.00000
     19      13.5041      0.00000
     20      15.0839      0.00000
     21      15.4824      0.00000
     22      17.1720      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0879      2.00000
      2      -7.1257      2.00000
      3      -5.1109      2.00000
      4      -4.1346      2.00000
      5      -3.4543      2.00000
      6      -3.1153      2.00000
      7      -0.8892      2.00000
      8       1.3279      2.00000
      9       2.2187      2.00000
     10       2.9906      2.00000
     11       3.0953      2.00000
     12       3.3944      2.00000
     13       3.5236      2.00000
     14       5.3727      2.00000
     15       6.4022      2.00000
     16       7.1484      2.00000
     17      10.8635      0.00000
     18      13.8702      0.00000
     19      16.2173      0.00000
     20      16.2225      0.00000
     21      16.2383      0.00000
     22      17.5147      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0285      2.00000
      2      -7.3628      2.00000
      3      -5.5895      2.00000
      4      -4.3870      2.00000
      5      -2.5478      2.00000
      6      -1.8603      2.00000
      7       0.0055      2.00000
      8       0.4678      2.00000
      9       1.0389      2.00000
     10       1.8791      2.00000
     11       2.9145      2.00000
     12       3.3009      2.00000
     13       4.2300      2.00000
     14       4.6477      2.00000
     15       5.2933      2.00000
     16       9.5495      2.00000
     17      12.1811      0.00000
     18      12.9822      0.00000
     19      14.3143      0.00000
     20      16.4812      0.00000
     21      17.2428      0.00000
     22      17.3722      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5513      2.00000
      2      -6.6487      2.00000
      3      -5.1139      2.00000
      4      -4.4653      2.00000
      5      -3.4885      2.00000
      6      -1.9629      2.00000
      7       0.4907      2.00000
      8       1.2662      2.00000
      9       2.2813      2.00000
     10       2.4684      2.00000
     11       2.4749      2.00000
     12       4.8452      2.00000
     13       5.1348      2.00000
     14       6.0569      2.00000
     15       7.4172      2.00000
     16      10.3738      0.00001
     17      10.4798      0.00000
     18      12.0326      0.00000
     19      13.2472      0.00000
     20      14.5574      0.00000
     21      16.6600      0.00000
     22      16.8276      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2942      2.00000
      2      -8.5486      2.00000
      3      -6.7215      2.00000
      4      -3.3441      2.00000
      5      -2.8206      2.00000
      6      -1.2548      2.00000
      7      -0.6279      2.00000
      8       1.1399      2.00000
      9       2.5675      2.00000
     10       3.1528      2.00000
     11       3.8481      2.00000
     12       4.0770      2.00000
     13       5.4688      2.00000
     14       5.7599      2.00000
     15       7.1554      2.00000
     16       7.6368      2.00000
     17      11.0640      0.00000
     18      12.2822      0.00000
     19      13.3641      0.00000
     20      16.7642      0.00000
     21      17.6968      0.00000
     22      18.0766      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.7740      2.00000
      2      -7.1707      2.00000
      3      -6.4109      2.00000
      4      -6.2044      2.00000
      5      -1.9922      2.00000
      6      -1.8394      2.00000
      7      -0.8058      2.00000
      8       0.3116      2.00000
      9       0.4759      2.00000
     10       1.2457      2.00000
     11       1.8441      2.00000
     12       4.0952      2.00000
     13       5.3642      2.00000
     14       5.8718      2.00000
     15       8.7908      2.00000
     16       8.8288      2.00000
     17      12.5015      0.00000
     18      12.5531      0.00000
     19      14.4869      0.00000
     20      17.4340      0.00000
     21      17.9214      0.00000
     22      17.9724      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9637      2.00000
      2      -7.3678      2.00000
      3      -6.1862      2.00000
      4      -5.3271      2.00000
      5      -3.7272      2.00000
      6      -0.4794      2.00000
      7      -0.3524      2.00000
      8      -0.0962      2.00000
      9       0.3237      2.00000
     10       1.6933      2.00000
     11       2.5449      2.00000
     12       2.5741      2.00000
     13       4.5761      2.00000
     14       4.8471      2.00000
     15       9.5609      2.00000
     16      11.0530      0.00000
     17      12.3875      0.00000
     18      12.8084      0.00000
     19      14.9168      0.00000
     20      16.3591      0.00000
     21      16.8254      0.00000
     22      18.5028      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3727      2.00000
      2      -8.5445      2.00000
      3      -6.4321      2.00000
      4      -4.1146      2.00000
      5      -1.9108      2.00000
      6      -1.6929      2.00000
      7       0.3541      2.00000
      8       1.7417      2.00000
      9       2.3651      2.00000
     10       2.6482      2.00000
     11       3.0550      2.00000
     12       3.3132      2.00000
     13       4.6570      2.00000
     14       4.9848      2.00000
     15       7.1127      2.00000
     16      10.7292      0.00000
     17      11.5300      0.00000
     18      12.2689      0.00000
     19      14.5863      0.00000
     20      15.6457      0.00000
     21      16.0503      0.00000
     22      16.5456      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2217      2.00000
      2      -8.6871      2.00000
      3      -8.1036      2.00000
      4      -5.2510      2.00000
      5      -1.8530      2.00000
      6       0.1315      2.00000
      7       0.9388      2.00000
      8       1.7013      2.00000
      9       1.7878      2.00000
     10       3.0447      2.00000
     11       3.4634      2.00000
     12       4.4817      2.00000
     13       4.6313      2.00000
     14       6.0739      2.00000
     15       6.4976      2.00000
     16       8.6582      2.00000
     17      10.1601      0.15040
     18      11.0119      0.00000
     19      14.1108      0.00000
     20      16.6535      0.00000
     21      17.2263      0.00000
     22      18.8730      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.7499      2.00000
      2      -7.6557      2.00000
      3      -6.7548      2.00000
      4      -5.4802      2.00000
      5      -3.8305      2.00000
      6      -3.6120      2.00000
      7      -1.3137      2.00000
      8      -0.6146      2.00000
      9       2.2297      2.00000
     10       2.9159      2.00000
     11       3.7506      2.00000
     12       4.8045      2.00000
     13       6.4017      2.00000
     14       7.4085      2.00000
     15       7.8799      2.00000
     16       8.6161      2.00000
     17      10.0907      0.64819
     18      12.7893      0.00000
     19      13.9596      0.00000
     20      15.9875      0.00000
     21      16.3696      0.00000
     22      17.2290      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0356      2.00000
      2      -7.4232      2.00000
      3      -7.0620      2.00000
      4      -5.1558      2.00000
      5      -3.3947      2.00000
      6      -2.8325      2.00000
      7      -1.7190      2.00000
      8      -1.5182      2.00000
      9       2.2776      2.00000
     10       3.3100      2.00000
     11       3.4894      2.00000
     12       4.4017      2.00000
     13       5.3640      2.00000
     14       6.2678      2.00000
     15       9.7745      1.99994
     16       9.8059      1.99964
     17      10.5910      0.00000
     18      12.5103      0.00000
     19      14.9424      0.00000
     20      14.9963      0.00000
     21      15.1406      0.00000
     22      17.9208      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3605      2.00000
      2      -8.5321      2.00000
      3      -8.2043      2.00000
      4      -5.1063      2.00000
      5      -1.3692      2.00000
      6       0.2030      2.00000
      7       1.4196      2.00000
      8       1.7080      2.00000
      9       1.7107      2.00000
     10       2.1593      2.00000
     11       3.3797      2.00000
     12       3.4308      2.00000
     13       4.6157      2.00000
     14       4.7831      2.00000
     15       7.4020      2.00000
     16      10.0973      0.58253
     17      10.1973      0.04945
     18      11.8867      0.00000
     19      15.2156      0.00000
     20      16.0591      0.00000
     21      16.8664      0.00000
     22      17.4080      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0060      2.00000
      2      -7.3853      2.00000
      3      -7.0757      2.00000
      4      -6.9072      2.00000
      5      -1.1768      2.00000
      6      -1.0266      2.00000
      7      -0.7889      2.00000
      8       2.9778      2.00000
      9       3.0010      2.00000
     10       3.2399      2.00000
     11       3.7538      2.00000
     12       5.4575      2.00000
     13       5.5547      2.00000
     14       5.5782      2.00000
     15       5.8502      2.00000
     16       6.4524      2.00000
     17      12.0935      0.00000
     18      12.5726      0.00000
     19      13.3032      0.00000
     20      15.3130      0.00000
     21      15.8045      0.00000
     22      16.6365      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.7476      2.00000
      2      -6.1299      2.00000
      3      -5.8903      2.00000
      4      -5.8693      2.00000
      5      -4.4065      2.00000
      6      -3.7227      2.00000
      7      -2.6409      2.00000
      8      -0.5523      2.00000
      9       2.9487      2.00000
     10       3.2683      2.00000
     11       4.0231      2.00000
     12       4.9553      2.00000
     13       5.6871      2.00000
     14       7.2991      2.00000
     15       7.4755      2.00000
     16      10.4909      0.00000
     17      11.1345      0.00000
     18      13.0664      0.00000
     19      13.3862      0.00000
     20      14.3545      0.00000
     21      15.3619      0.00000
     22      16.3912      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4431      2.00000
      2      -7.1984      2.00000
      3      -6.3817      2.00000
      4      -5.5913      2.00000
      5      -3.1475      2.00000
      6      -2.4910      2.00000
      7      -2.1433      2.00000
      8      -2.0259      2.00000
      9       1.7091      2.00000
     10       3.3370      2.00000
     11       3.8718      2.00000
     12       4.7580      2.00000
     13       6.0818      2.00000
     14       6.2498      2.00000
     15       9.1073      2.00000
     16       9.3487      2.00000
     17      11.6380      0.00000
     18      13.2387      0.00000
     19      14.1888      0.00000
     20      14.3322      0.00000
     21      16.3118      0.00000
     22      16.3628      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9456      2.00000
      2      -7.5764      2.00000
      3      -7.1720      2.00000
      4      -6.9371      2.00000
      5      -0.6600      2.00000
      6       0.3816      2.00000
      7       0.7806      2.00000
      8       1.3303      2.00000
      9       1.6766      2.00000
     10       2.1088      2.00000
     11       3.0778      2.00000
     12       3.6067      2.00000
     13       4.4780      2.00000
     14       6.8383      2.00000
     15       8.2657      2.00000
     16       8.5040      2.00000
     17       9.6438      2.00000
     18      12.9522      0.00000
     19      14.2410      0.00000
     20      15.3908      0.00000
     21      15.8443      0.00000
     22      17.5799      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5551      2.00000
      2      -8.2028      2.00000
      3      -5.2663      2.00000
      4      -5.0900      2.00000
      5      -3.3441      2.00000
      6      -2.0291      2.00000
      7       0.4084      2.00000
      8       0.8532      2.00000
      9       3.3684      2.00000
     10       3.6506      2.00000
     11       3.7091      2.00000
     12       4.7213      2.00000
     13       5.5994      2.00000
     14       5.8083      2.00000
     15       6.5249      2.00000
     16       7.0234      2.00000
     17      12.2888      0.00000
     18      12.8040      0.00000
     19      14.7616      0.00000
     20      14.8447      0.00000
     21      15.7954      0.00000
     22      16.1881      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1297      2.00000
      2      -6.8750      2.00000
      3      -6.3218      2.00000
      4      -5.1488      2.00000
      5      -3.0490      2.00000
      6      -2.4906      2.00000
      7      -1.9370      2.00000
      8       1.1698      2.00000
      9       1.1770      2.00000
     10       1.4675      2.00000
     11       1.5693      2.00000
     12       4.7116      2.00000
     13       4.7964      2.00000
     14       6.8120      2.00000
     15       7.7589      2.00000
     16       9.9222      1.94597
     17      12.4896      0.00000
     18      14.4288      0.00000
     19      14.6102      0.00000
     20      14.7914      0.00000
     21      17.1316      0.00000
     22      17.7243      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1000      2.00000
      2      -6.8527      2.00000
      3      -6.7693      2.00000
      4      -4.5309      2.00000
      5      -3.9753      2.00000
      6      -0.8452      2.00000
      7      -0.7916      2.00000
      8      -0.3335      2.00000
      9      -0.1657      2.00000
     10       2.5205      2.00000
     11       2.6158      2.00000
     12       3.1991      2.00000
     13       3.9701      2.00000
     14       5.4207      2.00000
     15       9.0242      2.00000
     16      12.1388      0.00000
     17      12.7007      0.00000
     18      13.3906      0.00000
     19      14.1895      0.00000
     20      14.5116      0.00000
     21      17.8275      0.00000
     22      17.9283      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5689      2.00000
      2      -8.1224      2.00000
      3      -5.6338      2.00000
      4      -5.2918      2.00000
      5      -3.2610      2.00000
      6       0.2840      2.00000
      7       0.6180      2.00000
      8       1.1712      2.00000
      9       1.6783      2.00000
     10       2.5161      2.00000
     11       3.1745      2.00000
     12       3.3882      2.00000
     13       4.9072      2.00000
     14       5.7337      2.00000
     15       7.4802      2.00000
     16       9.4998      2.00000
     17      11.9656      0.00000
     18      13.4733      0.00000
     19      14.2703      0.00000
     20      14.4305      0.00000
     21      15.6339      0.00000
     22      17.3917      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
  9.486  12.599   0.000  -0.001   0.000  -0.001   0.005  -0.001
 12.599  16.731   0.000  -0.002   0.001  -0.001   0.007  -0.001
  0.000   0.000  -3.711   0.000   0.000   7.267   0.000  -0.000
 -0.001  -0.002   0.000  -3.708  -0.002   0.000   7.265   0.003
  0.000   0.001   0.000  -0.002  -3.710  -0.000   0.003   7.266
 -0.001  -0.001   7.267   0.000  -0.000 -16.330  -0.002   0.001
  0.005   0.007   0.000   7.265   0.003  -0.002 -16.332  -0.005
 -0.001  -0.001  -0.000   0.003   7.266   0.001  -0.005 -16.330
 total augmentation occupancy for first ion, spin component:           1
  7.102  -3.079   0.061  -0.362  -0.053   0.009  -0.052  -0.007
 -3.079   1.443  -0.029   0.240   0.019  -0.005   0.026   0.003
  0.061  -0.029   1.690  -0.088   0.023   0.148  -0.011   0.002
 -0.362   0.240  -0.088   1.268   0.069  -0.011   0.083   0.019
 -0.053   0.019   0.023   0.069   1.580   0.001   0.019   0.135
  0.009  -0.005   0.148  -0.011   0.001   0.015  -0.001   0.000
 -0.052   0.026  -0.011   0.083   0.019  -0.001   0.007   0.002
 -0.007   0.003   0.002   0.019   0.135   0.000   0.002   0.013


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


    CHARGE:  cpu time    0.0769: real time    0.0769
    FORLOC:  cpu time    0.0034: real time    0.0034
    FORNL :  cpu time    0.1690: real time    0.1690
    STRESS:  cpu time    0.3806: real time    0.3812
    FORCOR:  cpu time    0.0301: real time    0.0301
    FORHAR:  cpu time    0.0073: real time    0.0073
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -385.74408  -331.18014  -647.57475    -3.79773   -43.19669    99.82267
  Hartree    51.21398    59.37193    -2.91029    -2.68044    -6.45187    20.00131
  E(xc)    -120.15056  -120.06157  -120.86952    -0.06926     0.00273     0.47267
  Local    -127.93092  -181.72320   166.88913     7.17714    45.09385  -110.15813
  n-local   -22.76106   -24.39138   -24.41899    -0.90936     0.21796     1.81147
  augment    -2.66470    -2.70581    -2.63323     0.00593     0.00973    -0.04670
  Kinetic   489.63125   491.68391   534.41371     3.09360     5.13183   -31.82619
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.41619     1.98364    13.88597     2.81987     0.80753   -19.92289
  in kB    -250.84453    67.09447   469.67795    95.37921    27.31395  -673.87015
  external pressure =       95.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.998E+00 0.445E+01 -.211E+02   0.868E+00 -.495E+01 0.228E+02   0.839E+00 -.437E+00 -.213E+01   0.258E-03 -.983E-04 0.849E-04
   0.998E+00 -.445E+01 0.211E+02   -.868E+00 0.495E+01 -.228E+02   -.839E+00 0.437E+00 0.213E+01   -.258E-03 0.983E-04 -.849E-04
   -.998E+00 0.445E+01 -.211E+02   0.868E+00 -.495E+01 0.228E+02   0.839E+00 -.437E+00 -.213E+01   0.258E-03 -.983E-04 0.849E-04
   0.998E+00 -.445E+01 0.211E+02   -.868E+00 0.495E+01 -.228E+02   -.839E+00 0.437E+00 0.213E+01   -.258E-03 0.983E-04 -.849E-04
   -.998E+00 0.445E+01 -.211E+02   0.868E+00 -.495E+01 0.228E+02   0.839E+00 -.437E+00 -.213E+01   0.258E-03 -.983E-04 0.849E-04
   0.998E+00 -.445E+01 0.211E+02   -.868E+00 0.495E+01 -.228E+02   -.839E+00 0.437E+00 0.213E+01   -.258E-03 0.983E-04 -.849E-04
   -.998E+00 0.445E+01 -.211E+02   0.868E+00 -.495E+01 0.228E+02   0.839E+00 -.437E+00 -.213E+01   0.258E-03 -.983E-04 0.849E-04
   0.998E+00 -.445E+01 0.211E+02   -.868E+00 0.495E+01 -.228E+02   -.839E+00 0.437E+00 0.213E+01   -.258E-03 0.983E-04 -.849E-04
 -----------------------------------------------------------------------------------------------
   -.164E-11 0.373E-11 0.263E-11   -.622E-14 -.124E-13 -.213E-13   -.888E-15 0.389E-15 0.888E-15   0.127E-13 0.350E-14 -.199E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.78485     -1.97898     -1.04524         0.709112     -0.937535     -0.485295
      2.20600     -2.54919     -0.93651        -0.709112      0.937535      0.485295
      2.06611     -0.58646      1.29781         0.709112     -0.937535     -0.485295
      3.48726     -1.15667      1.40653        -0.709112      0.937535      0.485295
      1.61855      0.30604     -1.17025         0.709112     -0.937535     -0.485295
      3.03970     -0.26417     -1.06152        -0.709112      0.937535      0.485295
      3.25016     -1.58372     -0.50712         0.709112     -0.937535     -0.485295
      4.67131     -2.15393     -0.39839        -0.709112      0.937535      0.485295
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.00827236 eV

  energy  without entropy=      -66.00244234  energy(sigma->0) =      -66.00535735
 
 d Force = 0.1053927E+00[ 0.971E-01, 0.114E+00]  d Energy = 0.1049648E+00 0.428E-03
 d Force =-0.2341075E+01[-0.237E+01,-0.231E+01]  d Ewald  =-0.2342177E+01 0.110E-02


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


    POTLOK:  cpu time    0.0306: real time    0.0306


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




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


    WAVPRE:  cpu time    0.0067: real time    0.0067
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0248: real time    0.0248
     LOOP+:  cpu time    5.5246: real time    5.5274


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


    POTLOK:  cpu time    0.0299: real time    0.0299
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5560: real time    0.5560
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0525: real time    0.0525
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6421: real time    0.6421

 eigenvalue-minimisations  :  1492
 total energy-change (2. order) :-0.1706937E+00  (-0.1894556E+01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7101434 magnetization 

 Broyden mixing:
  rms(total) = 0.83081E-01    rms(broyden)= 0.83044E-01
  rms(prec ) = 0.16149E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1359.64654614
  -Hartree energ DENC   =      -109.58417480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.63022069
  PAW double counting   =      2895.94655347    -2901.26297289
  entropy T*S    EENTRO =        -0.00528249
  eigenvalues    EBANDS =         8.55102575
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.17896620 eV

  energy without entropy =      -66.17368371  energy(sigma->0) =      -66.17632496


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0294: real time    0.0294
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6245: real time    0.6246
       DOS:  cpu time    0.0005: real time    0.0004
    CHARGE:  cpu time    0.0522: real time    0.0522
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7098: real time    0.7098

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1020149E-01  (-0.2388295E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7141445 magnetization 

 Broyden mixing:
  rms(total) = 0.50951E-01    rms(broyden)= 0.50948E-01
  rms(prec ) = 0.99892E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7576
  1.7576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1359.64654614
  -Hartree energ DENC   =      -109.90519001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.65580753
  PAW double counting   =      2929.97786130    -2935.30369663
  entropy T*S    EENTRO =        -0.00529149
  eigenvalues    EBANDS =         8.84567755
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.18916769 eV

  energy without entropy =      -66.18387620  energy(sigma->0) =      -66.18652194


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0286: real time    0.0286
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6812: real time    0.6814
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0687: real time    0.0687
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.7826: real time    0.7828

 eigenvalue-minimisations  :  1644
 total energy-change (2. order) : 0.6381921E-02  (-0.1811931E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7128410 magnetization 

 Broyden mixing:
  rms(total) = 0.67605E-02    rms(broyden)= 0.67594E-02
  rms(prec ) = 0.10568E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5732
  0.9654  2.1809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1359.64654614
  -Hartree energ DENC   =      -110.52936159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.70573923
  PAW double counting   =      2964.88399860    -2970.23762188
  entropy T*S    EENTRO =        -0.00531696
  eigenvalues    EBANDS =         9.45411277
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.18278577 eV

  energy without entropy =      -66.17746881  energy(sigma->0) =      -66.18012729


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0387
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.8597: real time    0.8597
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0749: real time    0.0749
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.9783: real time    0.9783

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) :-0.2264822E-03  (-0.2410803E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7128662 magnetization 

 Broyden mixing:
  rms(total) = 0.51842E-02    rms(broyden)= 0.51842E-02
  rms(prec ) = 0.75013E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6406
  2.2910  1.3154  1.3154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1359.64654614
  -Hartree energ DENC   =      -110.49909226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.70339643
  PAW double counting   =      2967.53468431    -2972.88685298
  entropy T*S    EENTRO =        -0.00531562
  eigenvalues    EBANDS =         9.42450380
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.18301225 eV

  energy without entropy =      -66.17769664  energy(sigma->0) =      -66.18035444


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0407
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.8697: real time    0.8698
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.9692: real time    0.9693

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.8204349E-05  (-0.3187331E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7128948 magnetization 

 Broyden mixing:
  rms(total) = 0.11237E-02    rms(broyden)= 0.11237E-02
  rms(prec ) = 0.16953E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6521
  2.5805  1.9679  1.0300  1.0300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1359.64654614
  -Hartree energ DENC   =      -110.48316722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.70227797
  PAW double counting   =      2972.04077441    -2977.39215289
  entropy T*S    EENTRO =        -0.00531479
  eigenvalues    EBANDS =         9.40889799
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.18302046 eV

  energy without entropy =      -66.17770567  energy(sigma->0) =      -66.18036306


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0304: real time    0.0304
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5396: real time    0.5396
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6267: real time    0.6267

 eigenvalue-minimisations  :  1412
 total energy-change (2. order) :-0.1638514E-05  (-0.4674186E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7129069 magnetization 

 Broyden mixing:
  rms(total) = 0.26925E-03    rms(broyden)= 0.26924E-03
  rms(prec ) = 0.33849E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7566
  2.6052  2.1253  1.9227  0.9976  1.1320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1359.64654614
  -Hartree energ DENC   =      -110.47796222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.70190749
  PAW double counting   =      2973.30464039    -2978.65574645
  entropy T*S    EENTRO =        -0.00531447
  eigenvalues    EBANDS =         9.40378910
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.18302210 eV

  energy without entropy =      -66.17770763  energy(sigma->0) =      -66.18036486


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




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0316: real time    0.0316
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.4149: real time    0.4149
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4494: real time    0.4494

 eigenvalue-minimisations  :   926
 total energy-change (2. order) : 0.2857905E-07  (-0.2255670E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7129069 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1359.64654614
  -Hartree energ DENC   =      -110.47774112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.70188503
  PAW double counting   =      2973.13825683    -2978.48933921
  entropy T*S    EENTRO =        -0.00531439
  eigenvalues    EBANDS =         9.40356672
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.18302207 eV

  energy without entropy =      -66.17770767  energy(sigma->0) =      -66.18036487


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2724       2 -46.2724       3 -46.2724       4 -46.2724       5 -46.2724
       6 -46.2724       7 -46.2724       8 -46.2724
 
 
 
 E-fermi :  10.0788     XC(G=0): -13.1063     alpha+bet :-16.9267

 Fermi energy:        10.0787632982

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4955      2.00000
      2      -7.2196      2.00000
      3      -5.6690      2.00000
      4      -3.7036      2.00000
      5      -2.7875      2.00000
      6      -1.8250      2.00000
      7      -1.5325      2.00000
      8       1.0558      2.00000
      9       1.9510      2.00000
     10       3.6808      2.00000
     11       3.7973      2.00000
     12       5.2171      2.00000
     13       5.3733      2.00000
     14       5.5155      2.00000
     15       6.1850      2.00000
     16       9.0915      2.00000
     17       9.2335      2.00000
     18      12.1799      0.00000
     19      13.9880      0.00000
     20      14.8811      0.00000
     21      16.3019      0.00000
     22      16.6798      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9563      2.00000
      2      -7.2916      2.00000
      3      -6.3372      2.00000
      4      -4.4410      2.00000
      5      -3.0277      2.00000
      6      -1.2695      2.00000
      7      -0.2903      2.00000
      8       0.2388      2.00000
      9       1.7124      2.00000
     10       2.2450      2.00000
     11       2.5357      2.00000
     12       3.4147      2.00000
     13       4.5226      2.00000
     14       5.1496      2.00000
     15       5.2520      2.00000
     16       6.6870      2.00000
     17      12.3748      0.00000
     18      12.7304      0.00000
     19      14.7496      0.00000
     20      17.1153      0.00000
     21      18.3939      0.00000
     22      18.6191      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0922      2.00000
      2      -7.1183      2.00000
      3      -5.5093      2.00000
      4      -5.4979      2.00000
      5      -2.8369      2.00000
      6      -0.6677      2.00000
      7      -0.3651      2.00000
      8       0.6347      2.00000
      9       1.1005      2.00000
     10       2.0620      2.00000
     11       2.3575      2.00000
     12       2.6557      2.00000
     13       4.2335      2.00000
     14       4.3584      2.00000
     15       6.4241      2.00000
     16       7.5378      2.00000
     17      11.2382      0.00000
     18      14.6632      0.00000
     19      16.3619      0.00000
     20      16.6987      0.00000
     21      17.0379      0.00000
     22      17.1491      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5436      2.00000
      2      -6.9922      2.00000
      3      -5.8117      2.00000
      4      -3.7533      2.00000
      5      -3.1803      2.00000
      6      -1.3484      2.00000
      7      -0.8203      2.00000
      8       1.0479      2.00000
      9       2.0620      2.00000
     10       2.9967      2.00000
     11       3.0348      2.00000
     12       3.6407      2.00000
     13       5.2183      2.00000
     14       5.7405      2.00000
     15       7.7925      2.00000
     16       8.9411      2.00000
     17       9.7577      1.99999
     18      13.7817      0.00000
     19      14.7086      0.00000
     20      15.1504      0.00000
     21      15.2572      0.00000
     22      16.7597      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5640      2.00000
      2      -9.3819      2.00000
      3      -5.4412      2.00000
      4      -3.7098      2.00000
      5      -2.0860      2.00000
      6      -1.4025      2.00000
      7       0.7389      2.00000
      8       1.0440      2.00000
      9       1.3930      2.00000
     10       2.6511      2.00000
     11       3.0886      2.00000
     12       4.5801      2.00000
     13       4.9773      2.00000
     14       5.3346      2.00000
     15       5.6493      2.00000
     16       9.5572      2.00000
     17      10.7628      0.00000
     18      12.0135      0.00000
     19      12.8916      0.00000
     20      16.6256      0.00000
     21      17.8279      0.00000
     22      18.0367      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -8.9796      2.00000
      2      -8.2007      2.00000
      3      -6.6954      2.00000
      4      -5.0252      2.00000
      5      -3.5990      2.00000
      6      -0.8985      2.00000
      7       0.8435      2.00000
      8       1.1364      2.00000
      9       1.2693      2.00000
     10       2.2246      2.00000
     11       2.5510      2.00000
     12       3.0878      2.00000
     13       3.8718      2.00000
     14       4.3065      2.00000
     15       7.6107      2.00000
     16       8.7477      2.00000
     17      10.2374      0.02485
     18      12.5256      0.00000
     19      14.1012      0.00000
     20      16.6166      0.00000
     21      17.2730      0.00000
     22      19.4184      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3122      2.00000
      2      -7.6572      2.00000
      3      -6.4146      2.00000
      4      -6.1149      2.00000
      5      -1.3751      2.00000
      6      -0.5929      2.00000
      7      -0.4927      2.00000
      8       0.7769      2.00000
      9       1.0167      2.00000
     10       1.0900      2.00000
     11       1.3593      2.00000
     12       3.7711      2.00000
     13       4.2988      2.00000
     14       6.2327      2.00000
     15       7.3015      2.00000
     16       8.3590      2.00000
     17       9.2614      2.00000
     18      14.6233      0.00000
     19      14.8707      0.00000
     20      15.7684      0.00000
     21      16.9492      0.00000
     22      17.7660      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6732      2.00000
      2      -9.2306      2.00000
      3      -5.8094      2.00000
      4      -3.0269      2.00000
      5      -1.8889      2.00000
      6      -0.3576      2.00000
      7      -0.2265      2.00000
      8       0.0794      2.00000
      9       1.5821      2.00000
     10       2.7217      2.00000
     11       3.2693      2.00000
     12       3.5139      2.00000
     13       4.2941      2.00000
     14       4.9486      2.00000
     15       8.5037      2.00000
     16       8.8267      2.00000
     17       9.0460      2.00000
     18      14.4857      0.00000
     19      15.2544      0.00000
     20      16.0759      0.00000
     21      16.3472      0.00000
     22      17.8015      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8864      2.00000
      2      -8.8421      2.00000
      3      -4.5576      2.00000
      4      -4.1296      2.00000
      5      -3.0126      2.00000
      6      -2.2899      2.00000
      7      -0.6699      2.00000
      8       1.8616      2.00000
      9       2.7145      2.00000
     10       3.3458      2.00000
     11       4.0040      2.00000
     12       4.2033      2.00000
     13       5.0466      2.00000
     14       5.7007      2.00000
     15       6.2869      2.00000
     16       7.6008      2.00000
     17      10.6754      0.00000
     18      12.7953      0.00000
     19      14.2691      0.00000
     20      15.1880      0.00000
     21      16.4315      0.00000
     22      16.6452      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5290      2.00000
      2      -7.2537      2.00000
      3      -6.3538      2.00000
      4      -5.5150      2.00000
      5      -2.7382      2.00000
      6      -2.5776      2.00000
      7      -1.1418      2.00000
      8       2.0564      2.00000
      9       2.1745      2.00000
     10       2.4136      2.00000
     11       2.4754      2.00000
     12       3.7266      2.00000
     13       4.3901      2.00000
     14       5.7068      2.00000
     15       5.7393      2.00000
     16       9.3898      2.00000
     17      10.2634      0.00903
     18      12.9787      0.00000
     19      14.9472      0.00000
     20      15.7955      0.00000
     21      16.5235      0.00000
     22      16.6924      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2487      2.00000
      2      -7.7864      2.00000
      3      -7.1430      2.00000
      4      -4.6352      2.00000
      5      -2.2415      2.00000
      6      -0.4325      2.00000
      7      -0.1802      2.00000
      8      -0.0967      2.00000
      9      -0.0381      2.00000
     10       1.7546      2.00000
     11       2.5105      2.00000
     12       3.4204      2.00000
     13       4.9615      2.00000
     14       5.3661      2.00000
     15       6.1525      2.00000
     16      10.4091      0.00000
     17      10.8268      0.00000
     18      12.8486      0.00000
     19      14.8408      0.00000
     20      16.3831      0.00000
     21      16.3842      0.00000
     22      17.8582      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8089      2.00000
      2      -9.0147      2.00000
      3      -5.3360      2.00000
      4      -4.0188      2.00000
      5      -2.1473      2.00000
      6      -0.1383      2.00000
      7       0.2489      2.00000
      8       0.7452      2.00000
      9       0.8908      2.00000
     10       2.8273      2.00000
     11       2.9180      2.00000
     12       3.0067      2.00000
     13       4.4036      2.00000
     14       5.8940      2.00000
     15       7.9773      2.00000
     16       9.4623      2.00000
     17      10.2513      0.01469
     18      12.6093      0.00000
     19      14.7682      0.00000
     20      15.5480      0.00000
     21      15.8573      0.00000
     22      17.8490      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6024      2.00000
      2      -6.5558      2.00000
      3      -5.1881      2.00000
      4      -3.7429      2.00000
      5      -3.5128      2.00000
      6      -2.7894      2.00000
      7      -2.5995      2.00000
      8       2.1937      2.00000
      9       3.1436      2.00000
     10       3.5802      2.00000
     11       4.2786      2.00000
     12       4.4583      2.00000
     13       5.9853      2.00000
     14       6.0722      2.00000
     15       6.6846      2.00000
     16       7.7441      2.00000
     17       9.0436      2.00000
     18      12.9808      0.00000
     19      13.5173      0.00000
     20      15.2781      0.00000
     21      15.5326      0.00000
     22      15.6726      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1358      2.00000
      2      -7.1806      2.00000
      3      -5.2454      2.00000
      4      -4.2865      2.00000
      5      -3.4555      2.00000
      6      -3.0950      2.00000
      7      -1.1724      2.00000
      8       1.1347      2.00000
      9       1.9738      2.00000
     10       3.0870      2.00000
     11       3.0932      2.00000
     12       3.4860      2.00000
     13       3.5202      2.00000
     14       5.2950      2.00000
     15       6.0562      2.00000
     16       7.2704      2.00000
     17      10.8679      0.00000
     18      14.2062      0.00000
     19      16.0349      0.00000
     20      16.0845      0.00000
     21      16.1500      0.00000
     22      17.3328      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0732      2.00000
      2      -7.4430      2.00000
      3      -5.7049      2.00000
      4      -4.5258      2.00000
      5      -2.4273      2.00000
      6      -1.7714      2.00000
      7      -0.3117      2.00000
      8       0.1427      2.00000
      9       1.0876      2.00000
     10       1.5306      2.00000
     11       3.0452      2.00000
     12       3.1067      2.00000
     13       4.0617      2.00000
     14       4.6718      2.00000
     15       5.4074      2.00000
     16       9.3467      2.00000
     17      12.4059      0.00000
     18      13.4357      0.00000
     19      14.2664      0.00000
     20      16.3002      0.00000
     21      17.1707      0.00000
     22      17.4357      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5896      2.00000
      2      -6.7460      2.00000
      3      -5.2039      2.00000
      4      -4.6152      2.00000
      5      -3.4535      2.00000
      6      -2.0136      2.00000
      7       0.2662      2.00000
      8       1.4141      2.00000
      9       2.0141      2.00000
     10       2.1889      2.00000
     11       2.4670      2.00000
     12       4.6374      2.00000
     13       5.0515      2.00000
     14       6.1709      2.00000
     15       7.5973      2.00000
     16      10.0651      1.15311
     17      10.2580      0.01124
     18      11.8082      0.00000
     19      13.2438      0.00000
     20      15.4596      0.00000
     21      16.4717      0.00000
     22      16.5349      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3366      2.00000
      2      -8.5991      2.00000
      3      -6.8195      2.00000
      4      -3.5461      2.00000
      5      -2.8028      2.00000
      6      -1.2417      2.00000
      7      -0.7843      2.00000
      8       0.8484      2.00000
      9       2.6698      2.00000
     10       3.1169      2.00000
     11       3.5460      2.00000
     12       4.1441      2.00000
     13       4.9346      2.00000
     14       6.0954      2.00000
     15       7.2869      2.00000
     16       7.5402      2.00000
     17      10.6677      0.00000
     18      12.6164      0.00000
     19      13.2768      0.00000
     20      16.4142      0.00000
     21      17.4444      0.00000
     22      18.1075      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8289      2.00000
      2      -7.2100      2.00000
      3      -6.5321      2.00000
      4      -6.2579      2.00000
      5      -2.1865      2.00000
      6      -2.1185      2.00000
      7      -0.6717      2.00000
      8       0.2466      2.00000
      9       0.4836      2.00000
     10       1.2468      2.00000
     11       1.7872      2.00000
     12       4.1250      2.00000
     13       4.9799      2.00000
     14       5.4402      2.00000
     15       8.9564      2.00000
     16       9.1334      2.00000
     17      12.1962      0.00000
     18      12.7873      0.00000
     19      14.3576      0.00000
     20      17.3606      0.00000
     21      17.7997      0.00000
     22      18.1477      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0099      2.00000
      2      -7.4529      2.00000
      3      -6.2844      2.00000
      4      -5.2605      2.00000
      5      -4.0802      2.00000
      6      -0.5326      2.00000
      7      -0.3500      2.00000
      8      -0.0258      2.00000
      9       0.1134      2.00000
     10       1.8256      2.00000
     11       2.4782      2.00000
     12       2.6747      2.00000
     13       4.1989      2.00000
     14       4.3682      2.00000
     15       9.8001      1.99992
     16      11.1131      0.00000
     17      12.4557      0.00000
     18      12.8865      0.00000
     19      14.5949      0.00000
     20      16.2365      0.00000
     21      16.7920      0.00000
     22      18.0870      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4138      2.00000
      2      -8.6022      2.00000
      3      -6.5127      2.00000
      4      -4.2939      2.00000
      5      -1.9742      2.00000
      6      -1.6772      2.00000
      7       0.1954      2.00000
      8       1.5594      2.00000
      9       2.4851      2.00000
     10       2.5372      2.00000
     11       2.8608      2.00000
     12       3.3477      2.00000
     13       4.4542      2.00000
     14       4.7584      2.00000
     15       7.2948      2.00000
     16      10.4688      0.00000
     17      11.3510      0.00000
     18      12.7070      0.00000
     19      14.6065      0.00000
     20      15.1933      0.00000
     21      16.1005      0.00000
     22      16.1913      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2676      2.00000
      2      -8.7518      2.00000
      3      -8.1590      2.00000
      4      -5.3380      2.00000
      5      -1.8736      2.00000
      6      -0.1530      2.00000
      7       0.6488      2.00000
      8       1.6520      2.00000
      9       1.8277      2.00000
     10       3.0339      2.00000
     11       3.4589      2.00000
     12       4.0669      2.00000
     13       4.3451      2.00000
     14       6.4524      2.00000
     15       6.6126      2.00000
     16       8.9225      2.00000
     17      10.0304      1.50611
     18      10.6206      0.00000
     19      13.9881      0.00000
     20      16.7119      0.00000
     21      17.2488      0.00000
     22      19.3327      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.8425      2.00000
      2      -7.7142      2.00000
      3      -6.7642      2.00000
      4      -5.5711      2.00000
      5      -3.8776      2.00000
      6      -3.8601      2.00000
      7      -1.2170      2.00000
      8      -0.6804      2.00000
      9       1.9808      2.00000
     10       2.8676      2.00000
     11       3.8369      2.00000
     12       4.4115      2.00000
     13       5.9320      2.00000
     14       7.3847      2.00000
     15       8.1075      2.00000
     16       8.8335      2.00000
     17      10.2570      0.01173
     18      12.6480      0.00000
     19      13.8652      0.00000
     20      15.8130      0.00000
     21      16.2158      0.00000
     22      17.3504      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0880      2.00000
      2      -7.5251      2.00000
      3      -7.0872      2.00000
      4      -5.2646      2.00000
      5      -3.6421      2.00000
      6      -2.8512      2.00000
      7      -1.6152      2.00000
      8      -1.5782      2.00000
      9       2.2484      2.00000
     10       3.0227      2.00000
     11       3.1751      2.00000
     12       4.5253      2.00000
     13       5.4754      2.00000
     14       5.7670      2.00000
     15       9.7709      1.99999
     16      10.0531      1.28356
     17      10.7414      0.00000
     18      12.4110      0.00000
     19      14.8211      0.00000
     20      14.8947      0.00000
     21      14.8988      0.00000
     22      17.9748      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4051      2.00000
      2      -8.5884      2.00000
      3      -8.2728      2.00000
      4      -5.1989      2.00000
      5      -1.4092      2.00000
      6      -0.0562      2.00000
      7       1.3802      2.00000
      8       1.4331      2.00000
      9       1.7804      2.00000
     10       2.1684      2.00000
     11       3.0206      2.00000
     12       3.1688      2.00000
     13       4.6662      2.00000
     14       4.9533      2.00000
     15       7.4881      2.00000
     16       9.9074      1.98465
     17      10.5772      0.00000
     18      11.4564      0.00000
     19      15.2032      0.00000
     20      15.8895      0.00000
     21      16.9318      0.00000
     22      17.0358      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0564      2.00000
      2      -7.4457      2.00000
      3      -7.1321      2.00000
      4      -6.9695      2.00000
      5      -1.4324      2.00000
      6      -1.0923      2.00000
      7      -0.8836      2.00000
      8       2.7048      2.00000
      9       2.9817      2.00000
     10       3.2724      2.00000
     11       3.4154      2.00000
     12       5.0794      2.00000
     13       5.5699      2.00000
     14       5.8010      2.00000
     15       5.9939      2.00000
     16       6.7616      2.00000
     17      11.7547      0.00000
     18      12.3388      0.00000
     19      13.1088      0.00000
     20      15.4297      0.00000
     21      15.7463      0.00000
     22      16.5879      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8179      2.00000
      2      -6.0527      2.00000
      3      -5.9728      2.00000
      4      -5.9426      2.00000
      5      -4.7542      2.00000
      6      -3.7712      2.00000
      7      -2.6928      2.00000
      8      -0.4887      2.00000
      9       2.6815      2.00000
     10       3.2226      2.00000
     11       3.8503      2.00000
     12       4.8971      2.00000
     13       5.8881      2.00000
     14       6.6809      2.00000
     15       7.6674      2.00000
     16      10.7518      0.00000
     17      11.1461      0.00000
     18      12.8710      0.00000
     19      13.3248      0.00000
     20      14.2447      0.00000
     21      15.1678      0.00000
     22      16.3681      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.4855      2.00000
      2      -7.3124      2.00000
      3      -6.4572      2.00000
      4      -5.6817      2.00000
      5      -3.1581      2.00000
      6      -2.5119      2.00000
      7      -2.3861      2.00000
      8      -1.9073      2.00000
      9       1.4418      2.00000
     10       2.9890      2.00000
     11       3.8308      2.00000
     12       4.8868      2.00000
     13       5.7103      2.00000
     14       6.2182      2.00000
     15       9.3692      2.00000
     16       9.3943      2.00000
     17      11.5877      0.00000
     18      12.9835      0.00000
     19      14.4175      0.00000
     20      14.4180      0.00000
     21      16.2214      0.00000
     22      16.4486      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.9927      2.00000
      2      -7.6358      2.00000
      3      -7.2622      2.00000
      4      -6.9979      2.00000
      5      -0.5613      2.00000
      6       0.4235      2.00000
      7       0.8999      2.00000
      8       0.9151      2.00000
      9       1.3599      2.00000
     10       1.6590      2.00000
     11       2.7252      2.00000
     12       3.6334      2.00000
     13       4.5112      2.00000
     14       7.3639      2.00000
     15       8.2419      2.00000
     16       8.8830      2.00000
     17       9.1773      2.00000
     18      12.4801      0.00000
     19      14.2720      0.00000
     20      15.5749      0.00000
     21      15.7013      0.00000
     22      17.6822      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.5990      2.00000
      2      -8.2523      2.00000
      3      -5.4158      2.00000
      4      -5.1566      2.00000
      5      -3.3054      2.00000
      6      -2.2883      2.00000
      7       0.2484      2.00000
      8       0.8696      2.00000
      9       3.2057      2.00000
     10       3.4881      2.00000
     11       3.6637      2.00000
     12       4.7325      2.00000
     13       5.5000      2.00000
     14       5.8232      2.00000
     15       6.3744      2.00000
     16       7.2426      2.00000
     17      11.9405      0.00000
     18      12.5669      0.00000
     19      14.4629      0.00000
     20      15.0420      0.00000
     21      15.6694      0.00000
     22      16.1963      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1883      2.00000
      2      -6.9249      2.00000
      3      -6.3398      2.00000
      4      -5.2933      2.00000
      5      -3.3331      2.00000
      6      -2.4820      2.00000
      7      -2.0806      2.00000
      8       1.2065      2.00000
      9       1.3114      2.00000
     10       1.3215      2.00000
     11       1.5768      2.00000
     12       4.3451      2.00000
     13       4.8916      2.00000
     14       6.2543      2.00000
     15       7.9375      2.00000
     16      10.3091      0.00112
     17      12.0996      0.00000
     18      14.2507      0.00000
     19      14.7597      0.00000
     20      14.8026      0.00000
     21      16.9853      0.00000
     22      17.7464      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1448      2.00000
      2      -6.9598      2.00000
      3      -6.8476      2.00000
      4      -4.6492      2.00000
      5      -3.9831      2.00000
      6      -0.9651      2.00000
      7      -0.7411      2.00000
      8      -0.6286      2.00000
      9      -0.1747      2.00000
     10       2.5444      2.00000
     11       2.6298      2.00000
     12       3.2156      2.00000
     13       3.6709      2.00000
     14       4.9910      2.00000
     15       9.3025      2.00000
     16      11.7576      0.00000
     17      13.2478      0.00000
     18      13.4607      0.00000
     19      13.8426      0.00000
     20      14.7627      0.00000
     21      17.6690      0.00000
     22      18.1302      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6113      2.00000
      2      -8.1771      2.00000
      3      -5.7613      2.00000
      4      -5.4293      2.00000
      5      -3.1816      2.00000
      6       0.0174      2.00000
      7       0.7020      2.00000
      8       1.1795      2.00000
      9       1.6861      2.00000
     10       2.2826      2.00000
     11       2.7743      2.00000
     12       2.9843      2.00000
     13       4.9793      2.00000
     14       5.8512      2.00000
     15       7.7577      2.00000
     16       9.3455      2.00000
     17      11.9418      0.00000
     18      13.3142      0.00000
     19      13.7761      0.00000
     20      14.8631      0.00000
     21      15.6926      0.00000
     22      17.3590      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
  9.488  12.601  -0.000  -0.001   0.000  -0.000   0.005  -0.000
 12.601  16.734  -0.000  -0.002   0.000  -0.000   0.007   0.000
 -0.000  -0.000  -3.711  -0.000  -0.000   7.267   0.001   0.000
 -0.001  -0.002  -0.000  -3.707  -0.002   0.001   7.262   0.003
  0.000   0.000  -0.000  -0.002  -3.710   0.000   0.003   7.266
 -0.000  -0.000   7.267   0.001   0.000 -16.327  -0.002   0.000
  0.005   0.007   0.001   7.262   0.003  -0.002 -16.324  -0.006
 -0.000   0.000   0.000   0.003   7.266   0.000  -0.006 -16.327
 total augmentation occupancy for first ion, spin component:           1
  7.263  -3.162   0.007  -0.336  -0.130   0.002  -0.048  -0.019
 -3.162   1.478  -0.000   0.225   0.061  -0.001   0.024   0.009
  0.007  -0.000   1.711  -0.075   0.059   0.152  -0.010   0.007
 -0.336   0.225  -0.075   1.270   0.079  -0.010   0.080   0.020
 -0.130   0.061   0.059   0.079   1.607   0.006   0.020   0.140
  0.002  -0.001   0.152  -0.010   0.006   0.015  -0.001   0.001
 -0.048   0.024  -0.010   0.080   0.020  -0.001   0.007   0.002
 -0.019   0.009   0.007   0.020   0.140   0.001   0.002   0.014


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


    CHARGE:  cpu time    0.0535: real time    0.0535
    FORLOC:  cpu time    0.0025: real time    0.0025
    FORNL :  cpu time    0.1184: real time    0.1184
    STRESS:  cpu time    0.2695: real time    0.2695
    FORCOR:  cpu time    0.0279: real time    0.0279
    FORHAR:  cpu time    0.0073: real time    0.0073
    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   110.98991   110.98991   110.98991
  Ewald    -367.13629  -316.02679  -676.48529    20.02395   -39.68847   103.55836
  Hartree    55.26526    63.40029    -8.18798     1.26851    -6.47352    20.22669
  E(xc)    -120.30791  -120.24153  -121.24202    -0.00258    -0.00624     0.44993
  Local    -147.72292  -198.68114   197.48615   -17.12844    42.89553  -112.77874
  n-local   -23.05093   -24.89600   -25.79839    -0.93667    -0.01167     1.63088
  augment    -2.74822    -2.78629    -2.67200    -0.01600     0.00311    -0.05413
  Kinetic   485.49856   489.62604   545.94750     0.52099     5.76344   -30.65748
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.21253     1.38448    20.03788     3.72975     2.48217   -17.62448
  in kB    -311.60393    46.82860   677.75948   126.15473    83.95683  -596.12898
  external pressure =      137.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.576E+01 0.190E+01 -.195E+02   0.596E+01 -.198E+01 0.211E+02   0.983E+00 -.251E+00 -.222E+01   -.109E-03 -.402E-04 -.582E-04
   0.576E+01 -.190E+01 0.195E+02   -.596E+01 0.198E+01 -.211E+02   -.983E+00 0.251E+00 0.222E+01   0.109E-03 0.402E-04 0.582E-04
   -.576E+01 0.190E+01 -.195E+02   0.596E+01 -.198E+01 0.211E+02   0.983E+00 -.251E+00 -.222E+01   -.109E-03 -.402E-04 -.582E-04
   0.576E+01 -.190E+01 0.195E+02   -.596E+01 0.198E+01 -.211E+02   -.983E+00 0.251E+00 0.222E+01   0.109E-03 0.402E-04 0.582E-04
   -.576E+01 0.190E+01 -.195E+02   0.596E+01 -.198E+01 0.211E+02   0.983E+00 -.251E+00 -.222E+01   -.109E-03 -.402E-04 -.582E-04
   0.576E+01 -.190E+01 0.195E+02   -.596E+01 0.198E+01 -.211E+02   -.983E+00 0.251E+00 0.222E+01   0.109E-03 0.402E-04 0.582E-04
   -.576E+01 0.190E+01 -.195E+02   0.596E+01 -.198E+01 0.211E+02   0.983E+00 -.251E+00 -.222E+01   -.109E-03 -.402E-04 -.582E-04
   0.576E+01 -.190E+01 0.195E+02   -.596E+01 0.198E+01 -.211E+02   -.983E+00 0.251E+00 0.222E+01   0.109E-03 0.402E-04 0.582E-04
 -----------------------------------------------------------------------------------------------
   0.333E-12 -.132E-11 -.263E-11   -.711E-14 0.511E-14 -.355E-14   0.222E-15 0.000E+00 0.178E-14   0.592E-14 0.857E-14 -.249E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.77928     -1.99401     -1.07438         1.190151     -0.326890     -0.670367
      2.21157     -2.53416     -0.90737        -1.190151      0.326890      0.670367
      2.06053     -0.60149      1.26866         1.190151     -0.326890     -0.670367
      3.49283     -1.14164      1.43568        -1.190151      0.326890      0.670367
      1.61298      0.29101     -1.19939         1.190151     -0.326890     -0.670367
      3.04527     -0.24914     -1.03237        -1.190151      0.326890      0.670367
      3.24459     -1.59875     -0.53626         1.190151     -0.326890     -0.670367
      4.67689     -2.13890     -0.36924        -1.190151      0.326890      0.670367
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.18302207 eV

  energy  without entropy=      -66.17770767  energy(sigma->0) =      -66.18036487
 
 d Force = 0.1684114E+00[ 0.143E+00, 0.194E+00]  d Energy = 0.1747497E+00-0.634E-02
 d Force =-0.4843365E+01[-0.494E+01,-0.475E+01]  d Ewald  =-0.4850642E+01 0.728E-02


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


    POTLOK:  cpu time    0.0384: real time    0.0390


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




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


    WAVPRE:  cpu time    0.0095: real time    0.0097
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0406: real time    0.0406
     LOOP+:  cpu time    5.7312: real time    5.7323


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0308: real time    0.0308
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6786: real time    0.6786
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0740: real time    0.0740
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.7876: real time    0.7876

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) : 0.6301104E-01  (-0.7569964E+01)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7287229 magnetization 

 Broyden mixing:
  rms(total) = 0.19198E+00    rms(broyden)= 0.19191E+00
  rms(prec ) = 0.35407E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1349.56460838
  -Hartree energ DENC   =      -113.99821401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.92899124
  PAW double counting   =      2973.12256545    -2978.47363981
  entropy T*S    EENTRO =        -0.00794002
  eigenvalues    EBANDS =         2.68062426
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.12001105 eV

  energy without entropy =      -66.11207104  energy(sigma->0) =      -66.11604105


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0396
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.9112: real time    0.9112
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0777: real time    0.0777
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.0335: real time    1.0336

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4253831E-01  (-0.1085020E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7416436 magnetization 

 Broyden mixing:
  rms(total) = 0.11169E+00    rms(broyden)= 0.11168E+00
  rms(prec ) = 0.22010E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3650
  1.3650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1349.56460838
  -Hartree energ DENC   =      -114.67922369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.98244309
  PAW double counting   =      3070.72135452    -3076.08408829
  entropy T*S    EENTRO =        -0.00783647
  eigenvalues    EBANDS =         3.27719964
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.16254937 eV

  energy without entropy =      -66.15471290  energy(sigma->0) =      -66.15863113


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0454
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.7116: real time    0.7116
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8170: real time    0.8171

 eigenvalue-minimisations  :  1642
 total energy-change (2. order) : 0.3238446E-01  (-0.7023079E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7386341 magnetization 

 Broyden mixing:
  rms(total) = 0.21042E-01    rms(broyden)= 0.21040E-01
  rms(prec ) = 0.33583E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5500
  0.9763  2.1237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1349.56460838
  -Hartree energ DENC   =      -116.20819379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10431827
  PAW double counting   =      3121.95638943    -3127.38222001
  entropy T*S    EENTRO =        -0.00776993
  eigenvalues    EBANDS =         4.77970929
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.13016490 eV

  energy without entropy =      -66.12239497  energy(sigma->0) =      -66.12627994


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0304: real time    0.0304
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6782: real time    0.6782
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0532: real time    0.0532
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7657: real time    0.7657

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.1056250E-02  (-0.1216307E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7379328 magnetization 

 Broyden mixing:
  rms(total) = 0.98660E-02    rms(broyden)= 0.98658E-02
  rms(prec ) = 0.15080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4705
  2.0308  1.1121  1.2685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1349.56460838
  -Hartree energ DENC   =      -116.40192461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11996951
  PAW double counting   =      3135.46488498    -3140.89797314
  entropy T*S    EENTRO =        -0.00777220
  eigenvalues    EBANDS =         4.96399248
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.13122115 eV

  energy without entropy =      -66.12344895  energy(sigma->0) =      -66.12733505


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0301: real time    0.0301
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6163: real time    0.6187
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7047: real time    0.7070

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.3812734E-04  (-0.3154797E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7380037 magnetization 

 Broyden mixing:
  rms(total) = 0.37317E-02    rms(broyden)= 0.37316E-02
  rms(prec ) = 0.55175E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6307
  2.5519  1.0253  1.1239  1.8216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1349.56460838
  -Hartree energ DENC   =      -116.34086114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11533548
  PAW double counting   =      3139.40244432    -3144.83262654
  entropy T*S    EENTRO =        -0.00777807
  eigenvalues    EBANDS =         4.90462485
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.13125928 eV

  energy without entropy =      -66.12348121  energy(sigma->0) =      -66.12737024


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




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0323: real time    0.0323
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.7761: real time    0.7762
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0732: real time    0.0732
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.8863: real time    0.8863

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) :-0.2040079E-04  (-0.2969589E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7379829 magnetization 

 Broyden mixing:
  rms(total) = 0.48669E-03    rms(broyden)= 0.48668E-03
  rms(prec ) = 0.71919E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5814
  2.5856  1.9692  0.9798  1.1861  1.1861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1349.56460838
  -Hartree energ DENC   =      -116.35932499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11696095
  PAW double counting   =      3142.25155929    -3147.68209087
  entropy T*S    EENTRO =        -0.00778042
  eigenvalues    EBANDS =         4.92179452
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.13127968 eV

  energy without entropy =      -66.12349927  energy(sigma->0) =      -66.12738947


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




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0425
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.6280: real time    0.6280
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6747: real time    0.6747

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1526778E-06  (-0.1123460E-06)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7379829 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1349.56460838
  -Hartree energ DENC   =      -116.35321455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11648001
  PAW double counting   =      3141.93004429    -3147.36024138
  entropy T*S    EENTRO =        -0.00778045
  eigenvalues    EBANDS =         4.91583041
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.13127983 eV

  energy without entropy =      -66.12349938  energy(sigma->0) =      -66.12738961


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2885       2 -46.2885       3 -46.2885       4 -46.2885       5 -46.2885
       6 -46.2885       7 -46.2885       8 -46.2885
 
 
 
 E-fermi :   9.8558     XC(G=0): -13.0777     alpha+bet :-16.9267

 Fermi energy:         9.8558431562

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5635      2.00000
      2      -7.3937      2.00000
      3      -5.8177      2.00000
      4      -4.0246      2.00000
      5      -2.7297      2.00000
      6      -2.0386      2.00000
      7      -1.8828      2.00000
      8       1.1503      2.00000
      9       1.6947      2.00000
     10       3.3014      2.00000
     11       4.1573      2.00000
     12       4.4743      2.00000
     13       5.3819      2.00000
     14       5.8368      2.00000
     15       6.4353      2.00000
     16       8.5035      2.00000
     17       8.5520      2.00000
     18      11.7511      0.00000
     19      14.8945      0.00000
     20      15.3205      0.00000
     21      15.7765      0.00000
     22      16.1544      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0433      2.00000
      2      -7.4277      2.00000
      3      -6.5410      2.00000
      4      -4.5503      2.00000
      5      -3.4002      2.00000
      6      -1.1298      2.00000
      7      -0.3287      2.00000
      8      -0.2732      2.00000
      9       1.7619      2.00000
     10       2.0813      2.00000
     11       2.3952      2.00000
     12       2.7254      2.00000
     13       4.6263      2.00000
     14       5.2172      2.00000
     15       5.3004      2.00000
     16       6.3090      2.00000
     17      12.5523      0.00000
     18      13.7317      0.00000
     19      14.7462      0.00000
     20      16.7497      0.00000
     21      17.5241      0.00000
     22      18.9382      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1771      2.00000
      2      -7.2631      2.00000
      3      -5.7367      2.00000
      4      -5.7091      2.00000
      5      -2.9151      2.00000
      6      -0.8600      2.00000
      7      -0.2310      2.00000
      8       0.5882      2.00000
      9       0.7406      2.00000
     10       1.5785      2.00000
     11       1.9727      2.00000
     12       2.3943      2.00000
     13       4.3158      2.00000
     14       4.4429      2.00000
     15       6.5575      2.00000
     16       7.2587      2.00000
     17      11.5799      0.00000
     18      15.5194      0.00000
     19      16.2749      0.00000
     20      16.3213      0.00000
     21      16.5515      0.00000
     22      16.8504      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6113      2.00000
      2      -7.1733      2.00000
      3      -5.9838      2.00000
      4      -4.0882      2.00000
      5      -3.1448      2.00000
      6      -1.4606      2.00000
      7      -1.1890      2.00000
      8       1.0735      2.00000
      9       1.6685      2.00000
     10       2.8672      2.00000
     11       3.5348      2.00000
     12       3.5849      2.00000
     13       4.1805      2.00000
     14       6.2047      2.00000
     15       8.0881      2.00000
     16       8.4379      2.00000
     17       9.1272      2.00000
     18      13.4400      0.00000
     19      14.7504      0.00000
     20      14.7597      0.00000
     21      15.6976      0.00000
     22      16.9037      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6399      2.00000
      2      -9.4823      2.00000
      3      -5.5979      2.00000
      4      -4.0987      2.00000
      5      -2.1018      2.00000
      6      -1.8046      2.00000
      7       0.7064      2.00000
      8       1.0223      2.00000
      9       1.2118      2.00000
     10       2.3408      2.00000
     11       3.3754      2.00000
     12       4.1044      2.00000
     13       4.6490      2.00000
     14       5.3695      2.00000
     15       6.0307      2.00000
     16       9.0663      2.00000
     17      10.2984      0.00000
     18      11.4021      0.00000
     19      13.8062      0.00000
     20      16.0236      0.00000
     21      17.5004      0.00000
     22      17.7581      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0762      2.00000
      2      -8.3285      2.00000
      3      -6.8541      2.00000
      4      -4.9802      2.00000
      5      -4.1690      2.00000
      6      -1.0353      2.00000
      7       0.8509      2.00000
      8       0.8877      2.00000
      9       1.2132      2.00000
     10       2.4922      2.00000
     11       2.4984      2.00000
     12       2.9001      2.00000
     13       3.1226      2.00000
     14       4.0862      2.00000
     15       7.7380      2.00000
     16       7.9076      2.00000
     17      11.5972      0.00000
     18      12.5857      0.00000
     19      14.2459      0.00000
     20      15.9106      0.00000
     21      16.0466      0.00000
     22      19.5743      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4054      2.00000
      2      -7.7728      2.00000
      3      -6.6148      2.00000
      4      -6.2704      2.00000
      5      -1.8097      2.00000
      6      -0.9139      2.00000
      7      -0.3369      2.00000
      8       0.6412      2.00000
      9       1.0478      2.00000
     10       1.0570      2.00000
     11       1.1802      2.00000
     12       3.5089      2.00000
     13       3.8406      2.00000
     14       6.0731      2.00000
     15       7.0995      2.00000
     16       8.3978      2.00000
     17       9.7503      1.86450
     18      14.6944      0.00000
     19      14.8235      0.00000
     20      14.9722      0.00000
     21      17.0001      0.00000
     22      17.6603      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7475      2.00000
      2      -9.3322      2.00000
      3      -6.0081      2.00000
      4      -3.4660      2.00000
      5      -1.9269      2.00000
      6      -0.5202      2.00000
      7      -0.4092      2.00000
      8      -0.1187      2.00000
      9       1.8156      2.00000
     10       2.4547      2.00000
     11       3.1068      2.00000
     12       3.1860      2.00000
     13       3.8964      2.00000
     14       5.7079      2.00000
     15       8.2068      2.00000
     16       8.5662      2.00000
     17       8.6156      2.00000
     18      13.9312      0.00000
     19      15.6354      0.00000
     20      15.7747      0.00000
     21      15.8977      0.00000
     22      16.8726      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9634      2.00000
      2      -8.9425      2.00000
      3      -4.7274      2.00000
      4      -4.4573      2.00000
      5      -3.0045      2.00000
      6      -2.7238      2.00000
      7      -0.7719      2.00000
      8       1.8835      2.00000
      9       2.4842      2.00000
     10       3.5015      2.00000
     11       3.5438      2.00000
     12       3.8359      2.00000
     13       5.5541      2.00000
     14       5.5659      2.00000
     15       6.1098      2.00000
     16       7.7348      2.00000
     17       9.9579      0.14887
     18      12.2573      0.00000
     19      14.1078      0.00000
     20      15.2613      0.00000
     21      15.7742      0.00000
     22      15.9836      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6269      2.00000
      2      -7.3811      2.00000
      3      -6.4623      2.00000
      4      -5.7393      2.00000
      5      -3.1683      2.00000
      6      -2.5756      2.00000
      7      -1.2992      2.00000
      8       1.8423      2.00000
      9       2.0144      2.00000
     10       2.3432      2.00000
     11       2.4818      2.00000
     12       3.5087      2.00000
     13       4.2780      2.00000
     14       5.2950      2.00000
     15       5.7468      2.00000
     16       9.5010      2.00000
     17      10.3054      0.00000
     18      13.3424      0.00000
     19      14.6431      0.00000
     20      14.7441      0.00000
     21      16.1808      0.00000
     22      17.0650      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3449      2.00000
      2      -7.9113      2.00000
      3      -7.3133      2.00000
      4      -4.8647      2.00000
      5      -2.2672      2.00000
      6      -0.6183      2.00000
      7      -0.3674      2.00000
      8      -0.3187      2.00000
      9      -0.0589      2.00000
     10       1.2507      2.00000
     11       2.2853      2.00000
     12       3.4889      2.00000
     13       4.5906      2.00000
     14       5.3737      2.00000
     15       6.1536      2.00000
     16       9.8454      1.11773
     17      11.1657      0.00000
     18      13.8847      0.00000
     19      15.0152      0.00000
     20      15.9853      0.00000
     21      16.0543      0.00000
     22      17.5787      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8879      2.00000
      2      -9.1133      2.00000
      3      -5.5842      2.00000
      4      -4.2935      2.00000
      5      -2.1404      2.00000
      6      -0.1217      2.00000
      7      -0.1080      2.00000
      8       0.3841      2.00000
      9       1.1452      2.00000
     10       2.2428      2.00000
     11       2.5101      2.00000
     12       2.7432      2.00000
     13       4.5492      2.00000
     14       6.4441      2.00000
     15       8.0595      2.00000
     16       9.1798      2.00000
     17       9.6000      1.99970
     18      12.1925      0.00000
     19      14.8709      0.00000
     20      15.4132      0.00000
     21      16.6299      0.00000
     22      17.6866      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6708      2.00000
      2      -6.7707      2.00000
      3      -5.3616      2.00000
      4      -3.6697      2.00000
      5      -3.6510      2.00000
      6      -3.2863      2.00000
      7      -2.7327      2.00000
      8       2.2505      2.00000
      9       2.7717      2.00000
     10       3.0990      2.00000
     11       4.5722      2.00000
     12       5.0253      2.00000
     13       5.0959      2.00000
     14       6.2069      2.00000
     15       6.9856      2.00000
     16       7.5591      2.00000
     17       8.2801      2.00000
     18      12.5069      0.00000
     19      13.5858      0.00000
     20      14.8282      0.00000
     21      15.1271      0.00000
     22      15.2330      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2228      2.00000
      2      -7.3076      2.00000
      3      -5.5338      2.00000
      4      -4.6592      2.00000
      5      -3.3500      2.00000
      6      -2.9889      2.00000
      7      -1.6477      2.00000
      8       0.8706      2.00000
      9       1.5844      2.00000
     10       3.1604      2.00000
     11       3.1945      2.00000
     12       3.2197      2.00000
     13       3.6399      2.00000
     14       4.7808      2.00000
     15       6.0666      2.00000
     16       7.2864      2.00000
     17      11.0501      0.00000
     18      14.8301      0.00000
     19      15.8693      0.00000
     20      15.8803      0.00000
     21      16.2243      0.00000
     22      16.7951      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1602      2.00000
      2      -7.5935      2.00000
      3      -5.9451      2.00000
      4      -4.8047      2.00000
      5      -2.1295      2.00000
      6      -1.5255      2.00000
      7      -0.8522      2.00000
      8      -0.4038      2.00000
      9       0.8883      2.00000
     10       1.0710      2.00000
     11       2.6203      2.00000
     12       3.1587      2.00000
     13       4.0269      2.00000
     14       4.8342      2.00000
     15       5.5054      2.00000
     16       8.8586      2.00000
     17      12.8958      0.00000
     18      14.4375      0.00000
     19      14.4558      0.00000
     20      15.9240      0.00000
     21      17.1097      0.00000
     22      17.7805      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6592      2.00000
      2      -6.9465      2.00000
      3      -5.3863      2.00000
      4      -4.9120      2.00000
      5      -3.3597      2.00000
      6      -2.0900      2.00000
      7      -0.1604      2.00000
      8       1.6310      2.00000
      9       1.6926      2.00000
     10       1.7538      2.00000
     11       2.5469      2.00000
     12       3.6955      2.00000
     13       5.3174      2.00000
     14       6.5560      2.00000
     15       7.8715      2.00000
     16       9.4067      2.00000
     17       9.9305      0.29126
     18      11.5172      0.00000
     19      13.3151      0.00000
     20      15.1488      0.00000
     21      15.9301      0.00000
     22      16.9706      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4118      2.00000
      2      -8.6961      2.00000
      3      -7.0084      2.00000
      4      -4.0658      2.00000
      5      -2.6692      2.00000
      6      -1.2131      2.00000
      7      -0.9218      2.00000
      8       0.2980      2.00000
      9       2.7605      2.00000
     10       3.1340      2.00000
     11       3.1899      2.00000
     12       3.6376      2.00000
     13       4.8016      2.00000
     14       6.7485      2.00000
     15       7.1640      2.00000
     16       7.3868      2.00000
     17       9.7983      1.58452
     18      13.1883      0.00000
     19      13.5233      0.00000
     20      15.8272      0.00000
     21      16.8531      0.00000
     22      16.9191      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9280      2.00000
      2      -7.3085      2.00000
      3      -6.7406      2.00000
      4      -6.3991      2.00000
      5      -2.5910      2.00000
      6      -2.5236      2.00000
      7      -0.5336      2.00000
      8       0.2464      2.00000
      9       0.5210      2.00000
     10       1.3425      2.00000
     11       1.6175      2.00000
     12       4.0854      2.00000
     13       4.4077      2.00000
     14       4.8242      2.00000
     15       9.0078      2.00000
     16       9.3243      2.00000
     17      12.0436      0.00000
     18      13.5343      0.00000
     19      14.4615      0.00000
     20      16.6097      0.00000
     21      17.5852      0.00000
     22      17.8390      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1021      2.00000
      2      -7.5982      2.00000
      3      -6.4691      2.00000
      4      -5.1960      2.00000
      5      -4.6562      2.00000
      6      -0.6139      2.00000
      7      -0.3256      2.00000
      8      -0.2749      2.00000
      9      -0.0046      2.00000
     10       1.9815      2.00000
     11       2.4780      2.00000
     12       2.9520      2.00000
     13       3.5995      2.00000
     14       3.6216      2.00000
     15      10.0435      0.00796
     16      10.3541      0.00000
     17      13.1844      0.00000
     18      13.6128      0.00000
     19      14.3125      0.00000
     20      15.7388      0.00000
     21      16.4006      0.00000
     22      17.5946      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4887      2.00000
      2      -8.7050      2.00000
      3      -6.6941      2.00000
      4      -4.6547      2.00000
      5      -2.0931      2.00000
      6      -1.5996      2.00000
      7       0.0116      2.00000
      8       1.2066      2.00000
      9       2.1082      2.00000
     10       2.2754      2.00000
     11       2.7492      2.00000
     12       3.4673      2.00000
     13       4.4884      2.00000
     14       4.5668      2.00000
     15       7.6058      2.00000
     16       9.7519      1.85854
     17      10.9890      0.00000
     18      13.8373      0.00000
     19      14.3841      0.00000
     20      14.7084      0.00000
     21      15.4109      0.00000
     22      15.6586      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3514      2.00000
      2      -8.8713      2.00000
      3      -8.2700      2.00000
      4      -5.5343      2.00000
      5      -1.9118      2.00000
      6      -0.6708      2.00000
      7       0.2875      2.00000
      8       1.4617      2.00000
      9       1.7186      2.00000
     10       3.0417      2.00000
     11       3.5598      2.00000
     12       3.6093      2.00000
     13       4.0167      2.00000
     14       6.7551      2.00000
     15       7.1026      2.00000
     16       8.3791      2.00000
     17       9.8419      1.15614
     18      10.8869      0.00000
     19      13.7380      0.00000
     20      16.6888      0.00000
     21      17.2346      0.00000
     22      18.4975      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0000      2.00000
      2      -7.8261      2.00000
      3      -6.8250      2.00000
      4      -5.7990      2.00000
      5      -4.3148      2.00000
      6      -3.8560      2.00000
      7      -1.1192      2.00000
      8      -0.7871      2.00000
      9       1.6506      2.00000
     10       2.8893      2.00000
     11       3.8595      2.00000
     12       3.8877      2.00000
     13       5.3338      2.00000
     14       6.6172      2.00000
     15       8.1755      2.00000
     16      10.1075      0.00037
     17      10.3366      0.00000
     18      12.7320      0.00000
     19      13.9124      0.00000
     20      15.1038      0.00000
     21      15.7831      0.00000
     22      17.5487      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1937      2.00000
      2      -7.6939      2.00000
      3      -7.1754      2.00000
      4      -5.4959      2.00000
      5      -4.0485      2.00000
      6      -2.8319      2.00000
      7      -1.7017      2.00000
      8      -1.5092      2.00000
      9       2.2872      2.00000
     10       2.6641      2.00000
     11       2.6977      2.00000
     12       4.4516      2.00000
     13       5.3204      2.00000
     14       5.3249      2.00000
     15       9.7027      1.96965
     16      10.2654      0.00000
     17      10.8623      0.00000
     18      13.1340      0.00000
     19      14.2136      0.00000
     20      14.5135      0.00000
     21      14.7704      0.00000
     22      18.0948      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4877      2.00000
      2      -8.7027      2.00000
      3      -8.3958      2.00000
      4      -5.3983      2.00000
      5      -1.4586      2.00000
      6      -0.5420      2.00000
      7       0.9404      2.00000
      8       1.2714      2.00000
      9       1.7221      2.00000
     10       2.2759      2.00000
     11       2.6274      2.00000
     12       2.7780      2.00000
     13       4.7010      2.00000
     14       5.4013      2.00000
     15       7.6193      2.00000
     16       9.4785      2.00000
     17      10.1902      0.00000
     18      12.0046      0.00000
     19      15.1151      0.00000
     20      15.5228      0.00000
     21      16.3711      0.00000
     22      16.4320      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1471      2.00000
      2      -7.5656      2.00000
      3      -7.2448      2.00000
      4      -7.1067      2.00000
      5      -1.8752      2.00000
      6      -1.1978      2.00000
      7      -1.0686      2.00000
      8       2.3459      2.00000
      9       2.9451      2.00000
     10       3.0721      2.00000
     11       3.1234      2.00000
     12       4.3683      2.00000
     13       5.8952      2.00000
     14       6.0212      2.00000
     15       6.2306      2.00000
     16       7.1327      2.00000
     17      11.2851      0.00000
     18      12.1290      0.00000
     19      12.6689      0.00000
     20      15.5118      0.00000
     21      15.7374      0.00000
     22      16.1803      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9390      2.00000
      2      -6.1490      2.00000
      3      -6.1229      2.00000
      4      -5.8643      2.00000
      5      -5.4308      2.00000
      6      -3.8093      2.00000
      7      -2.7306      2.00000
      8      -0.4485      2.00000
      9       2.3215      2.00000
     10       3.2419      2.00000
     11       3.4339      2.00000
     12       4.7472      2.00000
     13       5.5456      2.00000
     14       6.4759      2.00000
     15       7.7152      2.00000
     16      11.0575      0.00000
     17      11.5855      0.00000
     18      12.6376      0.00000
     19      13.4157      0.00000
     20      13.7348      0.00000
     21      14.8169      0.00000
     22      16.3791      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5826      2.00000
      2      -7.5009      2.00000
      3      -6.6228      2.00000
      4      -5.8647      2.00000
      5      -3.1625      2.00000
      6      -2.8128      2.00000
      7      -2.5194      2.00000
      8      -1.7725      2.00000
      9       1.0810      2.00000
     10       2.4833      2.00000
     11       3.8692      2.00000
     12       4.7033      2.00000
     13       5.2817      2.00000
     14       5.9403      2.00000
     15       9.3787      2.00000
     16      10.0944      0.00074
     17      11.3235      0.00000
     18      13.2237      0.00000
     19      14.4950      0.00000
     20      14.9957      0.00000
     21      15.7398      0.00000
     22      16.6499      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0828      2.00000
      2      -7.7539      2.00000
      3      -7.4268      2.00000
      4      -7.1138      2.00000
      5      -0.3143      2.00000
      6       0.2192      2.00000
      7       0.4462      2.00000
      8       0.7580      2.00000
      9       0.9834      2.00000
     10       1.0616      2.00000
     11       2.1549      2.00000
     12       3.7893      2.00000
     13       4.6859      2.00000
     14       7.8954      2.00000
     15       8.1539      2.00000
     16       8.7797      2.00000
     17       9.3863      2.00000
     18      11.8471      0.00000
     19      14.1778      0.00000
     20      15.5918      0.00000
     21      15.8767      0.00000
     22      17.8874      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6769      2.00000
      2      -8.3470      2.00000
      3      -5.7170      2.00000
      4      -5.3504      2.00000
      5      -3.1860      2.00000
      6      -2.6754      2.00000
      7      -0.0717      2.00000
      8       0.9664      2.00000
      9       2.7426      2.00000
     10       3.2637      2.00000
     11       3.8671      2.00000
     12       4.1770      2.00000
     13       5.1705      2.00000
     14       6.2300      2.00000
     15       6.5552      2.00000
     16       7.4255      2.00000
     17      11.2218      0.00000
     18      12.3500      0.00000
     19      13.9952      0.00000
     20      15.0574      0.00000
     21      15.2142      0.00000
     22      16.2431      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2911      2.00000
      2      -7.0404      2.00000
      3      -6.4277      2.00000
      4      -5.5666      2.00000
      5      -3.7847      2.00000
      6      -2.4217      2.00000
      7      -2.3332      2.00000
      8       1.1630      2.00000
      9       1.1762      2.00000
     10       1.4551      2.00000
     11       1.6686      2.00000
     12       3.7856      2.00000
     13       4.7739      2.00000
     14       5.7287      2.00000
     15       7.9906      2.00000
     16      10.9361      0.00000
     17      11.4713      0.00000
     18      14.3291      0.00000
     19      14.9281      0.00000
     20      15.0012      0.00000
     21      16.4932      0.00000
     22      17.3100      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2377      2.00000
      2      -7.1454      2.00000
      3      -6.9885      2.00000
      4      -5.0284      2.00000
      5      -3.8653      2.00000
      6      -1.1641      2.00000
      7      -1.1583      2.00000
      8      -0.6377      2.00000
      9      -0.2170      2.00000
     10       2.4263      2.00000
     11       2.6101      2.00000
     12       3.3135      2.00000
     13       3.3512      2.00000
     14       4.3802      2.00000
     15       9.4832      2.00000
     16      11.0149      0.00000
     17      13.7169      0.00000
     18      13.9066      0.00000
     19      14.3771      0.00000
     20      15.2962      0.00000
     21      17.4221      0.00000
     22      18.3951      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6896      2.00000
      2      -8.2757      2.00000
      3      -6.0011      2.00000
      4      -5.7214      2.00000
      5      -2.9941      2.00000
      6      -0.3858      2.00000
      7       0.5700      2.00000
      8       1.3524      2.00000
      9       1.5050      2.00000
     10       2.0225      2.00000
     11       2.0367      2.00000
     12       2.5874      2.00000
     13       5.2587      2.00000
     14       5.8769      2.00000
     15       8.2183      2.00000
     16       8.9748      2.00000
     17      12.1540      0.00000
     18      12.9189      0.00000
     19      12.9345      0.00000
     20      15.7555      0.00000
     21      15.8824      0.00000
     22      16.4286      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
  9.492  12.606  -0.001  -0.001  -0.000   0.003   0.004   0.003
 12.606  16.741  -0.001  -0.001  -0.000   0.004   0.005   0.004
 -0.001  -0.001  -3.711  -0.000  -0.003   7.265   0.000   0.004
 -0.001  -0.001  -0.000  -3.705  -0.002   0.000   7.256   0.004
 -0.000  -0.000  -0.003  -0.002  -3.711   0.004   0.004   7.265
  0.003   0.004   7.265   0.000   0.004 -16.318  -0.001  -0.004
  0.004   0.005   0.000   7.256   0.004  -0.001 -16.306  -0.007
  0.003   0.004   0.004   0.004   7.265  -0.004  -0.007 -16.320
 total augmentation occupancy for first ion, spin component:           1
  7.601  -3.339  -0.123  -0.246  -0.317  -0.017  -0.035  -0.047
 -3.339   1.556   0.066   0.165   0.165   0.008   0.018   0.023
 -0.123   0.066   1.745  -0.038   0.133   0.158  -0.008   0.017
 -0.246   0.165  -0.038   1.286   0.084  -0.008   0.077   0.020
 -0.317   0.165   0.133   0.084   1.665   0.017   0.020   0.150
 -0.017   0.008   0.158  -0.008   0.017   0.016  -0.001   0.002
 -0.035   0.018  -0.008   0.077   0.020  -0.001   0.006   0.002
 -0.047   0.023   0.017   0.020   0.150   0.002   0.002   0.015


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


    CHARGE:  cpu time    0.0737: real time    0.0737
    FORLOC:  cpu time    0.0034: real time    0.0034
    FORNL :  cpu time    0.1715: real time    0.1715
    STRESS:  cpu time    0.3468: real time    0.3468
    FORCOR:  cpu time    0.0290: real time    0.0290
    FORHAR:  cpu time    0.0076: real time    0.0076
    MIXING:  cpu time    0.0010: real time    0.0010
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -332.42881  -295.17565  -721.96205    71.71044   -32.07299   103.23544
  Hartree    62.37098    70.11312   -16.12901     9.26402    -6.25763    19.20428
  E(xc)    -120.67732  -120.66524  -121.99112     0.14550    -0.04403     0.38647
  Local    -182.65250  -222.79342   244.41838   -67.83416    36.76848  -109.75662
  n-local   -23.87026   -25.89589   -28.00940    -0.84348    -0.76242     1.56129
  augment    -2.93475    -2.95051    -2.74919    -0.08637    -0.00339    -0.06945
  Kinetic   480.51027   488.99094   563.29504    -5.73601    10.47277   -29.05487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.69248     2.61326    27.86254     6.61993     8.10080   -14.49346
  in kB    -294.01379    88.39081   942.42023   223.91198   274.00079  -490.22573
  external pressure =      245.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.168E+02 -.440E+01 -.143E+02   0.183E+02 0.567E+01 0.154E+02   0.132E+01 0.400E+00 -.177E+01   0.101E-02 0.518E-03 0.372E-03
   0.168E+02 0.440E+01 0.143E+02   -.183E+02 -.567E+01 -.154E+02   -.132E+01 -.400E+00 0.177E+01   -.101E-02 -.518E-03 -.372E-03
   -.168E+02 -.440E+01 -.143E+02   0.183E+02 0.567E+01 0.154E+02   0.132E+01 0.400E+00 -.177E+01   0.101E-02 0.518E-03 0.372E-03
   0.168E+02 0.440E+01 0.143E+02   -.183E+02 -.567E+01 -.154E+02   -.132E+01 -.400E+00 0.177E+01   -.101E-02 -.518E-03 -.372E-03
   -.168E+02 -.440E+01 -.143E+02   0.183E+02 0.567E+01 0.154E+02   0.132E+01 0.400E+00 -.177E+01   0.101E-02 0.518E-03 0.372E-03
   0.168E+02 0.440E+01 0.143E+02   -.183E+02 -.567E+01 -.154E+02   -.132E+01 -.400E+00 0.177E+01   -.101E-02 -.518E-03 -.372E-03
   -.168E+02 -.440E+01 -.143E+02   0.183E+02 0.567E+01 0.154E+02   0.132E+01 0.400E+00 -.177E+01   0.101E-02 0.518E-03 0.372E-03
   0.168E+02 0.440E+01 0.143E+02   -.183E+02 -.567E+01 -.154E+02   -.132E+01 -.400E+00 0.177E+01   -.101E-02 -.518E-03 -.372E-03
 -----------------------------------------------------------------------------------------------
   -.716E-12 0.675E-12 0.171E-11   -.355E-14 0.000E+00 0.124E-13   0.444E-15 -.278E-15 0.222E-15   0.104E-13 0.504E-14 -.469E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.76813     -2.02407     -1.13268         2.780792      1.664829     -0.637394
      2.22272     -2.50410     -0.84907        -2.780792     -1.664829      0.637394
      2.04939     -0.63155      1.21037         2.780792      1.664829     -0.637394
      3.50398     -1.11158      1.49397        -2.780792     -1.664829      0.637394
      1.60183      0.26095     -1.25769         2.780792      1.664829     -0.637394
      3.05642     -0.21908     -0.97408        -2.780792     -1.664829      0.637394
      3.23344     -1.62881     -0.59456         2.780792      1.664829     -0.637394
      4.68803     -2.10884     -0.31095        -2.780792     -1.664829      0.637394
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.13127983 eV

  energy  without entropy=      -66.12349938  energy(sigma->0) =      -66.12738961
 
 d Force =-0.3299661E-01[-0.351E+00, 0.285E+00]  d Energy =-0.5174223E-01 0.187E-01
 d Force =-0.1003779E+02[-0.102E+02,-0.988E+01]  d Ewald  =-0.1008194E+02 0.441E-01


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


    POTLOK:  cpu time    0.0314: real time    0.0314


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




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


    WAVPRE:  cpu time    0.0067: real time    0.0067
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0239: real time    0.0239
     LOOP+:  cpu time    6.3712: real time    6.3737


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0291: real time    0.0291
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.5091: real time    0.5091
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0501: real time    0.0501
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.5921: real time    0.5921

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) :-0.1171648E+00  (-0.2382398E+01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7211318 magnetization 

 Broyden mixing:
  rms(total) = 0.10511E+00    rms(broyden)= 0.10507E+00
  rms(prec ) = 0.21446E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1355.16887603
  -Hartree energ DENC   =      -114.16430109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.97307339
  PAW double counting   =      3141.72917909    -3147.15936416
  entropy T*S    EENTRO =        -0.00748045
  eigenvalues    EBANDS =         8.35711459
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.24844446 eV

  energy without entropy =      -66.24096401  energy(sigma->0) =      -66.24470424


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0307: real time    0.0307
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6054: real time    0.6054
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0485: real time    0.0486
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6884: real time    0.6884

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4537522E-02  (-0.3127747E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7226013 magnetization 

 Broyden mixing:
  rms(total) = 0.67564E-01    rms(broyden)= 0.67561E-01
  rms(prec ) = 0.12896E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3125
  1.3125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1355.16887603
  -Hartree energ DENC   =      -113.49389813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.91832110
  PAW double counting   =      3129.20490853    -3134.60568143
  entropy T*S    EENTRO =        -0.00769565
  eigenvalues    EBANDS =         7.70772942
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.25298198 eV

  energy without entropy =      -66.24528633  energy(sigma->0) =      -66.24913416


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    1.0285: real time    1.0287
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0854: real time    0.0854
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1467: real time    1.1469

 eigenvalue-minimisations  :  1670
 total energy-change (2. order) : 0.1119085E-01  (-0.2324402E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7237111 magnetization 

 Broyden mixing:
  rms(total) = 0.14104E-01    rms(broyden)= 0.14103E-01
  rms(prec ) = 0.19337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5703
  1.0967  2.0440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1355.16887603
  -Hartree energ DENC   =      -113.05522004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.88238997
  PAW double counting   =      3073.47985658    -3078.86441610
  entropy T*S    EENTRO =        -0.00792274
  eigenvalues    EBANDS =         7.30018702
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.24179113 eV

  energy without entropy =      -66.23386839  energy(sigma->0) =      -66.23782976


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0385
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.9433: real time    0.9434
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0798: real time    0.0798
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.0668: real time    1.0669

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.3758816E-03  (-0.4051226E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7238773 magnetization 

 Broyden mixing:
  rms(total) = 0.87204E-02    rms(broyden)= 0.87203E-02
  rms(prec ) = 0.10686E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3925
  1.9845  1.3479  0.8452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1355.16887603
  -Hartree energ DENC   =      -113.03764352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.88066848
  PAW double counting   =      3060.22059078    -3065.60407130
  entropy T*S    EENTRO =        -0.00793906
  eigenvalues    EBANDS =         7.28289344
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.24216702 eV

  energy without entropy =      -66.23422795  energy(sigma->0) =      -66.23819749


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0422
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.6828: real time    0.6829
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0494: real time    0.0494
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7794: real time    0.7795

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1370953E-04  (-0.6201481E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7238520 magnetization 

 Broyden mixing:
  rms(total) = 0.28999E-02    rms(broyden)= 0.28998E-02
  rms(prec ) = 0.38013E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6403
  2.6025  1.8961  0.9573  1.1054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1355.16887603
  -Hartree energ DENC   =      -113.06474861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.88247370
  PAW double counting   =      3050.35658800    -3055.74076122
  entropy T*S    EENTRO =        -0.00792980
  eigenvalues    EBANDS =         7.30886303
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.24218073 eV

  energy without entropy =      -66.23425093  energy(sigma->0) =      -66.23821583


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0285: real time    0.0285
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5600: real time    0.5600
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0487: real time    0.0487
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.6409: real time    0.6410

 eigenvalue-minimisations  :  1634
 total energy-change (2. order) :-0.1141681E-05  (-0.8081756E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7238604 magnetization 

 Broyden mixing:
  rms(total) = 0.34032E-03    rms(broyden)= 0.34031E-03
  rms(prec ) = 0.42440E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7198
  2.5451  2.2355  1.7129  0.9929  1.1128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1355.16887603
  -Hartree energ DENC   =      -113.06376420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.88221201
  PAW double counting   =      3044.88658762    -3050.27058703
  entropy T*S    EENTRO =        -0.00793219
  eigenvalues    EBANDS =         7.30796776
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.24218187 eV

  energy without entropy =      -66.23424968  energy(sigma->0) =      -66.23821577


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




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.3848: real time    0.3848
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4166: real time    0.4166

 eigenvalue-minimisations  :   890
 total energy-change (2. order) :-0.6283744E-07  (-0.3481965E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7238604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1355.16887603
  -Hartree energ DENC   =      -113.06294188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.88213119
  PAW double counting   =      3045.31059136    -3050.69456535
  entropy T*S    EENTRO =        -0.00793178
  eigenvalues    EBANDS =         7.30720036
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.24218193 eV

  energy without entropy =      -66.23425015  energy(sigma->0) =      -66.23821604


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2821       2 -46.2821       3 -46.2821       4 -46.2821       5 -46.2821
       6 -46.2821       7 -46.2821       8 -46.2821
 
 
 
 E-fermi :   9.9649     XC(G=0): -13.0941     alpha+bet :-16.9267

 Fermi energy:         9.9649029887

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5281      2.00000
      2      -7.3002      2.00000
      3      -5.7343      2.00000
      4      -3.8324      2.00000
      5      -2.7624      2.00000
      6      -1.9318      2.00000
      7      -1.7305      2.00000
      8       1.0913      2.00000
      9       1.8141      2.00000
     10       3.5491      2.00000
     11       3.9094      2.00000
     12       5.0047      2.00000
     13       5.3000      2.00000
     14       5.6797      2.00000
     15       6.2103      2.00000
     16       8.8301      2.00000
     17       8.9066      2.00000
     18      11.9760      0.00000
     19      14.6401      0.00000
     20      14.8842      0.00000
     21      16.0914      0.00000
     22      16.4366      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -9.9972      2.00000
      2      -7.3527      2.00000
      3      -6.4332      2.00000
      4      -4.4582      2.00000
      5      -3.2425      2.00000
      6      -1.2008      2.00000
      7      -0.3233      2.00000
      8      -0.0097      2.00000
      9       1.7569      2.00000
     10       2.2895      2.00000
     11       2.3021      2.00000
     12       3.1074      2.00000
     13       4.5318      2.00000
     14       5.2464      2.00000
     15       5.2585      2.00000
     16       6.5313      2.00000
     17      12.4393      0.00000
     18      13.1530      0.00000
     19      14.7096      0.00000
     20      16.9596      0.00000
     21      18.2419      0.00000
     22      18.6945      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1320      2.00000
      2      -7.1841      2.00000
      3      -5.6178      2.00000
      4      -5.5839      2.00000
      5      -2.8859      2.00000
      6      -0.7761      2.00000
      7      -0.2919      2.00000
      8       0.6986      2.00000
      9       0.8550      2.00000
     10       1.8033      2.00000
     11       2.3420      2.00000
     12       2.3586      2.00000
     13       4.3020      2.00000
     14       4.3627      2.00000
     15       6.5080      2.00000
     16       7.4294      2.00000
     17      11.3690      0.00000
     18      15.0248      0.00000
     19      16.2833      0.00000
     20      16.5597      0.00000
     21      16.9239      0.00000
     22      16.9592      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5761      2.00000
      2      -7.0738      2.00000
      3      -5.8921      2.00000
      4      -3.8960      2.00000
      5      -3.1685      2.00000
      6      -1.4011      2.00000
      7      -1.0214      2.00000
      8       1.0492      2.00000
      9       1.8641      2.00000
     10       2.9703      2.00000
     11       3.2815      2.00000
     12       3.5698      2.00000
     13       4.7399      2.00000
     14       5.9118      2.00000
     15       7.9341      2.00000
     16       8.7133      2.00000
     17       9.4591      2.00000
     18      13.6223      0.00000
     19      14.7257      0.00000
     20      15.0303      0.00000
     21      15.7257      0.00000
     22      16.6058      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6001      2.00000
      2      -9.4293      2.00000
      3      -5.5078      2.00000
      4      -3.8820      2.00000
      5      -2.1056      2.00000
      6      -1.6029      2.00000
      7       0.7352      2.00000
      8       1.0203      2.00000
      9       1.2923      2.00000
     10       2.5360      2.00000
     11       3.2317      2.00000
     12       4.3308      2.00000
     13       4.7651      2.00000
     14       5.3535      2.00000
     15       5.8382      2.00000
     16       9.3456      2.00000
     17      10.5503      0.00000
     18      11.7224      0.00000
     19      13.2881      0.00000
     20      16.3928      0.00000
     21      17.7953      0.00000
     22      17.9245      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0242      2.00000
      2      -8.2616      2.00000
      3      -6.7680      2.00000
      4      -4.9789      2.00000
      5      -3.8991      2.00000
      6      -0.9610      2.00000
      7       0.8332      2.00000
      8       1.1029      2.00000
      9       1.1986      2.00000
     10       2.3351      2.00000
     11       2.5174      2.00000
     12       2.9609      2.00000
     13       3.4957      2.00000
     14       4.2047      2.00000
     15       7.7144      2.00000
     16       8.3624      2.00000
     17      10.8440      0.00000
     18      12.5022      0.00000
     19      14.1699      0.00000
     20      16.3687      0.00000
     21      16.6595      0.00000
     22      19.6372      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3561      2.00000
      2      -7.7071      2.00000
      3      -6.5111      2.00000
      4      -6.1824      2.00000
      5      -1.5884      2.00000
      6      -0.7447      2.00000
      7      -0.4039      2.00000
      8       0.6861      2.00000
      9       1.0219      2.00000
     10       1.0792      2.00000
     11       1.3027      2.00000
     12       3.5987      2.00000
     13       4.0477      2.00000
     14       6.1748      2.00000
     15       7.3168      2.00000
     16       8.4086      2.00000
     17       9.3670      2.00000
     18      14.6745      0.00000
     19      14.8748      0.00000
     20      15.4276      0.00000
     21      16.8998      0.00000
     22      17.7111      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7087      2.00000
      2      -9.2775      2.00000
      3      -5.9029      2.00000
      4      -3.2028      2.00000
      5      -1.9363      2.00000
      6      -0.4578      2.00000
      7      -0.3085      2.00000
      8      -0.0057      2.00000
      9       1.7006      2.00000
     10       2.5732      2.00000
     11       3.3369      2.00000
     12       3.3403      2.00000
     13       3.9304      2.00000
     14       5.3018      2.00000
     15       8.5619      2.00000
     16       8.6663      2.00000
     17       8.7252      2.00000
     18      14.2194      0.00000
     19      15.4546      0.00000
     20      15.9501      0.00000
     21      16.1495      0.00000
     22      17.4019      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9233      2.00000
      2      -8.8888      2.00000
      3      -4.6187      2.00000
      4      -4.2737      2.00000
      5      -3.0230      2.00000
      6      -2.5203      2.00000
      7      -0.7164      2.00000
      8       1.8597      2.00000
      9       2.6166      2.00000
     10       3.4047      2.00000
     11       3.7648      2.00000
     12       4.1118      2.00000
     13       5.2890      2.00000
     14       5.5494      2.00000
     15       6.1905      2.00000
     16       7.6845      2.00000
     17      10.3462      0.00000
     18      12.5340      0.00000
     19      14.1674      0.00000
     20      15.2223      0.00000
     21      16.2457      0.00000
     22      16.3092      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5758      2.00000
      2      -7.3106      2.00000
      3      -6.3941      2.00000
      4      -5.6174      2.00000
      5      -2.9572      2.00000
      6      -2.5804      2.00000
      7      -1.2197      2.00000
      8       1.9960      2.00000
      9       2.0554      2.00000
     10       2.3868      2.00000
     11       2.4632      2.00000
     12       3.6133      2.00000
     13       4.4332      2.00000
     14       5.3782      2.00000
     15       5.7810      2.00000
     16       9.7986      1.98133
     17       9.9259      1.41876
     18      13.0894      0.00000
     19      14.8495      0.00000
     20      15.3386      0.00000
     21      16.3278      0.00000
     22      17.0691      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2921      2.00000
      2      -7.8447      2.00000
      3      -7.2243      2.00000
      4      -4.7299      2.00000
      5      -2.2653      2.00000
      6      -0.3642      2.00000
      7      -0.3466      2.00000
      8      -0.2160      2.00000
      9      -0.1110      2.00000
     10       1.4821      2.00000
     11       2.4259      2.00000
     12       3.4354      2.00000
     13       4.7428      2.00000
     14       5.3890      2.00000
     15       6.2102      2.00000
     16      10.1609      0.00558
     17      10.9068      0.00000
     18      13.3069      0.00000
     19      14.9584      0.00000
     20      16.2213      0.00000
     21      16.2653      0.00000
     22      17.7156      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8462      2.00000
      2      -9.0611      2.00000
      3      -5.4521      2.00000
      4      -4.1380      2.00000
      5      -2.1489      2.00000
      6      -0.1195      2.00000
      7       0.0549      2.00000
      8       0.5993      2.00000
      9       0.9972      2.00000
     10       2.6109      2.00000
     11       2.7413      2.00000
     12       2.7659      2.00000
     13       4.4447      2.00000
     14       6.1732      2.00000
     15       8.0352      2.00000
     16       9.3321      2.00000
     17       9.9241      1.43573
     18      12.4258      0.00000
     19      14.8119      0.00000
     20      15.4449      0.00000
     21      16.2276      0.00000
     22      17.8251      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6353      2.00000
      2      -6.6538      2.00000
      3      -5.2639      2.00000
      4      -3.7140      2.00000
      5      -3.4683      2.00000
      6      -3.1425      2.00000
      7      -2.6719      2.00000
      8       2.2098      2.00000
      9       2.9517      2.00000
     10       3.3393      2.00000
     11       4.4310      2.00000
     12       4.7493      2.00000
     13       5.6151      2.00000
     14       6.0975      2.00000
     15       6.8133      2.00000
     16       7.5959      2.00000
     17       8.7113      2.00000
     18      12.7501      0.00000
     19      13.5454      0.00000
     20      15.0797      0.00000
     21      15.4195      0.00000
     22      15.6289      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1772      2.00000
      2      -7.2351      2.00000
      3      -5.3758      2.00000
      4      -4.4514      2.00000
      5      -3.4181      2.00000
      6      -3.0539      2.00000
      7      -1.4076      2.00000
      8       0.9921      2.00000
      9       1.7748      2.00000
     10       3.1078      2.00000
     11       3.1579      2.00000
     12       3.3920      2.00000
     13       3.5963      2.00000
     14       5.1054      2.00000
     15       5.9631      2.00000
     16       7.3187      2.00000
     17      10.9170      0.00000
     18      14.5074      0.00000
     19      15.9346      0.00000
     20      15.9850      0.00000
     21      16.1485      0.00000
     22      17.0878      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1134      2.00000
      2      -7.5133      2.00000
      3      -5.8141      2.00000
      4      -4.6534      2.00000
      5      -2.2964      2.00000
      6      -1.6654      2.00000
      7      -0.5779      2.00000
      8      -0.1293      2.00000
      9       1.0941      2.00000
     10       1.2257      2.00000
     11       2.8944      2.00000
     12       3.1201      2.00000
     13       4.0080      2.00000
     14       4.7298      2.00000
     15       5.4728      2.00000
     16       9.1333      2.00000
     17      12.6185      0.00000
     18      13.8812      0.00000
     19      14.3088      0.00000
     20      16.1360      0.00000
     21      17.0906      0.00000
     22      17.6089      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6229      2.00000
      2      -6.8379      2.00000
      3      -5.2870      2.00000
      4      -4.7506      2.00000
      5      -3.4123      2.00000
      6      -2.0509      2.00000
      7       0.0559      2.00000
      8       1.5534      2.00000
      9       1.8129      2.00000
     10       1.9685      2.00000
     11       2.4904      2.00000
     12       4.1959      2.00000
     13       5.1941      2.00000
     14       6.3241      2.00000
     15       7.7345      2.00000
     16       9.7396      1.99856
     17      10.1183      0.03008
     18      11.6567      0.00000
     19      13.2682      0.00000
     20      15.5022      0.00000
     21      16.2561      0.00000
     22      16.2632      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3728      2.00000
      2      -8.6441      2.00000
      3      -6.9076      2.00000
      4      -3.7736      2.00000
      5      -2.7514      2.00000
      6      -1.2279      2.00000
      7      -0.8731      2.00000
      8       0.5892      2.00000
      9       2.7401      2.00000
     10       3.1301      2.00000
     11       3.3145      2.00000
     12       4.0601      2.00000
     13       4.6790      2.00000
     14       6.3963      2.00000
     15       7.3529      2.00000
     16       7.3884      2.00000
     17      10.2797      0.00001
     18      13.0025      0.00000
     19      13.2330      0.00000
     20      16.1309      0.00000
     21      17.1812      0.00000
     22      17.6273      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8761      2.00000
      2      -7.2507      2.00000
      3      -6.6328      2.00000
      4      -6.3161      2.00000
      5      -2.3527      2.00000
      6      -2.3520      2.00000
      7      -0.5900      2.00000
      8       0.2278      2.00000
      9       0.5020      2.00000
     10       1.2782      2.00000
     11       1.7232      2.00000
     12       4.1161      2.00000
     13       4.6827      2.00000
     14       5.1196      2.00000
     15       9.0232      2.00000
     16       9.3094      2.00000
     17      12.0288      0.00000
     18      13.0812      0.00000
     19      14.3523      0.00000
     20      17.0873      0.00000
     21      17.7747      0.00000
     22      18.0253      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0521      2.00000
      2      -7.5234      2.00000
      3      -6.3707      2.00000
      4      -5.2001      2.00000
      5      -4.3872      2.00000
      6      -0.5724      2.00000
      7      -0.3245      2.00000
      8      -0.0872      2.00000
      9       0.0014      2.00000
     10       1.9117      2.00000
     11       2.4497      2.00000
     12       2.8175      2.00000
     13       3.9016      2.00000
     14       3.9736      2.00000
     15       9.9538      1.12452
     16      10.8190      0.00000
     17      12.9066      0.00000
     18      12.9949      0.00000
     19      14.4081      0.00000
     20      16.0791      0.00000
     21      16.6623      0.00000
     22      17.7833      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4494      2.00000
      2      -8.6514      2.00000
      3      -6.5924      2.00000
      4      -4.4595      2.00000
      5      -2.0311      2.00000
      6      -1.6470      2.00000
      7       0.0908      2.00000
      8       1.3817      2.00000
      9       2.3751      2.00000
     10       2.6163      2.00000
     11       2.6172      2.00000
     12       3.3854      2.00000
     13       4.4073      2.00000
     14       4.6342      2.00000
     15       7.4443      2.00000
     16      10.1419      0.01232
     17      11.1809      0.00000
     18      13.2180      0.00000
     19      14.6515      0.00000
     20      14.8147      0.00000
     21      15.8448      0.00000
     22      15.9755      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3075      2.00000
      2      -8.8084      2.00000
      3      -8.2096      2.00000
      4      -5.4249      2.00000
      5      -1.8877      2.00000
      6      -0.4004      2.00000
      7       0.4454      2.00000
      8       1.5892      2.00000
      9       1.8111      2.00000
     10       3.0339      2.00000
     11       3.4901      2.00000
     12       3.7904      2.00000
     13       4.1502      2.00000
     14       6.6880      2.00000
     15       6.7711      2.00000
     16       8.7574      2.00000
     17      10.2556      0.00004
     18      10.3305      0.00000
     19      13.8821      0.00000
     20      16.7284      0.00000
     21      17.2567      0.00000
     22      19.1441      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9191      2.00000
      2      -7.7663      2.00000
      3      -6.7816      2.00000
      4      -5.6692      2.00000
      5      -4.0986      2.00000
      6      -3.8665      2.00000
      7      -1.1584      2.00000
      8      -0.7306      2.00000
      9       1.8017      2.00000
     10       2.8612      2.00000
     11       3.9027      2.00000
     12       4.1187      2.00000
     13       5.5799      2.00000
     14       7.0706      2.00000
     15       8.2097      2.00000
     16       9.3581      2.00000
     17      10.3320      0.00000
     18      12.6111      0.00000
     19      13.8539      0.00000
     20      15.5427      0.00000
     21      16.0444      0.00000
     22      17.4521      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1364      2.00000
      2      -7.6077      2.00000
      3      -7.1189      2.00000
      4      -5.3690      2.00000
      5      -3.8471      2.00000
      6      -2.8492      2.00000
      7      -1.6326      2.00000
      8      -1.5521      2.00000
      9       2.2529      2.00000
     10       2.8225      2.00000
     11       2.9271      2.00000
     12       4.6080      2.00000
     13       5.4076      2.00000
     14       5.4676      2.00000
     15       9.9164      1.50698
     16      10.0142      0.48613
     17      10.8250      0.00000
     18      12.5959      0.00000
     19      14.6171      0.00000
     20      14.7622      0.00000
     21      14.7727      0.00000
     22      18.0335      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4442      2.00000
      2      -8.6404      2.00000
      3      -8.3314      2.00000
      4      -5.2885      2.00000
      5      -1.4322      2.00000
      6      -0.2868      2.00000
      7       1.1411      2.00000
      8       1.4080      2.00000
      9       1.7936      2.00000
     10       2.2061      2.00000
     11       2.7544      2.00000
     12       2.9697      2.00000
     13       4.6454      2.00000
     14       5.1988      2.00000
     15       7.5525      2.00000
     16       9.6788      1.99995
     17      10.5929      0.00000
     18      11.5055      0.00000
     19      15.1810      0.00000
     20      15.7349      0.00000
     21      16.7213      0.00000
     22      16.7979      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0998      2.00000
      2      -7.5012      2.00000
      3      -7.1839      2.00000
      4      -7.0296      2.00000
      5      -1.6486      2.00000
      6      -1.1420      2.00000
      7      -0.9664      2.00000
      8       2.5015      2.00000
      9       3.0112      2.00000
     10       3.1661      2.00000
     11       3.2448      2.00000
     12       4.7156      2.00000
     13       5.6940      2.00000
     14       5.9377      2.00000
     15       6.1093      2.00000
     16       6.9755      2.00000
     17      11.5014      0.00000
     18      12.2008      0.00000
     19      12.9192      0.00000
     20      15.5041      0.00000
     21      15.7284      0.00000
     22      16.4470      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8766      2.00000
      2      -6.0522      2.00000
      3      -6.0204      2.00000
      4      -5.9664      2.00000
      5      -5.0746      2.00000
      6      -3.7966      2.00000
      7      -2.7183      2.00000
      8      -0.4579      2.00000
      9       2.4875      2.00000
     10       3.2159      2.00000
     11       3.6451      2.00000
     12       4.8570      2.00000
     13       6.1172      2.00000
     14       6.1537      2.00000
     15       7.7479      2.00000
     16      10.9369      0.00000
     17      11.2797      0.00000
     18      12.7293      0.00000
     19      13.3220      0.00000
     20      14.0636      0.00000
     21      15.0058      0.00000
     22      16.3694      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5271      2.00000
      2      -7.4046      2.00000
      3      -6.5313      2.00000
      4      -5.7656      2.00000
      5      -3.1605      2.00000
      6      -2.5938      2.00000
      7      -2.5181      2.00000
      8      -1.8309      2.00000
      9       1.2465      2.00000
     10       2.7237      2.00000
     11       3.8315      2.00000
     12       5.0323      2.00000
     13       5.2513      2.00000
     14       6.1657      2.00000
     15       9.4925      2.00000
     16       9.6031      2.00000
     17      11.4851      0.00000
     18      12.9551      0.00000
     19      14.4759      0.00000
     20      14.6734      0.00000
     21      16.0550      0.00000
     22      16.5403      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0346      2.00000
      2      -7.6904      2.00000
      3      -7.3401      2.00000
      4      -7.0521      2.00000
      5      -0.4476      2.00000
      6       0.4727      2.00000
      7       0.5670      2.00000
      8       0.9679      2.00000
      9       1.0774      2.00000
     10       1.3097      2.00000
     11       2.4345      2.00000
     12       3.6902      2.00000
     13       4.5756      2.00000
     14       7.7611      2.00000
     15       8.2046      2.00000
     16       8.8386      2.00000
     17       9.1664      2.00000
     18      12.1295      0.00000
     19      14.2656      0.00000
     20      15.6150      0.00000
     21      15.7340      0.00000
     22      17.7847      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6365      2.00000
      2      -8.2965      2.00000
      3      -5.5551      2.00000
      4      -5.2334      2.00000
      5      -3.2548      2.00000
      6      -2.4909      2.00000
      7       0.1033      2.00000
      8       0.9054      2.00000
      9       2.9798      2.00000
     10       3.3499      2.00000
     11       3.7633      2.00000
     12       4.5789      2.00000
     13       5.2726      2.00000
     14       6.0160      2.00000
     15       6.3990      2.00000
     16       7.3647      2.00000
     17      11.6141      0.00000
     18      12.4344      0.00000
     19      14.2285      0.00000
     20      15.1457      0.00000
     21      15.4876      0.00000
     22      16.2167      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2378      2.00000
      2      -6.9749      2.00000
      3      -6.3682      2.00000
      4      -5.4215      2.00000
      5      -3.5643      2.00000
      6      -2.4588      2.00000
      7      -2.2025      2.00000
      8       1.2011      2.00000
      9       1.2315      2.00000
     10       1.3976      2.00000
     11       1.6083      2.00000
     12       4.0608      2.00000
     13       4.9462      2.00000
     14       5.8614      2.00000
     15       8.0117      2.00000
     16      10.6523      0.00000
     17      11.7549      0.00000
     18      14.2173      0.00000
     19      14.7993      0.00000
     20      14.9450      0.00000
     21      16.7893      0.00000
     22      17.4378      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1864      2.00000
      2      -7.0491      2.00000
      3      -6.9147      2.00000
      4      -4.8082      2.00000
      5      -3.9421      2.00000
      6      -1.0807      2.00000
      7      -0.8831      2.00000
      8      -0.6792      2.00000
      9      -0.1846      2.00000
     10       2.5018      2.00000
     11       2.6388      2.00000
     12       3.2632      2.00000
     13       3.4766      2.00000
     14       4.6632      2.00000
     15       9.4555      2.00000
     16      11.4109      0.00000
     17      13.6143      0.00000
     18      13.6846      0.00000
     19      13.7642      0.00000
     20      14.9971      0.00000
     21      17.5492      0.00000
     22      18.2889      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6483      2.00000
      2      -8.2242      2.00000
      3      -5.8734      2.00000
      4      -5.5618      2.00000
      5      -3.0972      2.00000
      6      -0.1899      2.00000
      7       0.6782      2.00000
      8       1.2476      2.00000
      9       1.6611      2.00000
     10       2.1318      2.00000
     11       2.4211      2.00000
     12       2.7100      2.00000
     13       5.0871      2.00000
     14       5.8929      2.00000
     15       7.9841      2.00000
     16       9.1785      2.00000
     17      12.0044      0.00000
     18      13.1408      0.00000
     19      13.3698      0.00000
     20      15.2826      0.00000
     21      15.7746      0.00000
     22      16.9413      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
  9.490  12.604  -0.000  -0.001  -0.000   0.001   0.005   0.001
 12.604  16.737  -0.000  -0.002  -0.000   0.002   0.006   0.002
 -0.000  -0.000  -3.711  -0.000  -0.001   7.266   0.001   0.002
 -0.001  -0.002  -0.000  -3.706  -0.002   0.001   7.260   0.004
 -0.000  -0.000  -0.001  -0.002  -3.711   0.002   0.004   7.266
  0.001   0.002   7.266   0.001   0.002 -16.324  -0.002  -0.001
  0.005   0.006   0.001   7.260   0.004  -0.002 -16.317  -0.006
  0.001   0.002   0.002   0.004   7.266  -0.001  -0.006 -16.325
 total augmentation occupancy for first ion, spin component:           1
  7.411  -3.239  -0.048  -0.301  -0.209  -0.006  -0.043  -0.031
 -3.239   1.511   0.028   0.202   0.106   0.003   0.022   0.015
 -0.048   0.028   1.728  -0.062   0.093   0.155  -0.009   0.011
 -0.301   0.202  -0.062   1.276   0.086  -0.009   0.078   0.020
 -0.209   0.106   0.093   0.086   1.632   0.011   0.020   0.145
 -0.006   0.003   0.155  -0.009   0.011   0.015  -0.001   0.001
 -0.043   0.022  -0.009   0.078   0.020  -0.001   0.007   0.002
 -0.031   0.015   0.011   0.020   0.145   0.001   0.002   0.014


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


    CHARGE:  cpu time    0.0500: real time    0.0500
    FORLOC:  cpu time    0.0025: real time    0.0025
    FORNL :  cpu time    0.1195: real time    0.1196
    STRESS:  cpu time    0.3054: real time    0.3054
    FORCOR:  cpu time    0.0319: real time    0.0319
    FORHAR:  cpu time    0.0082: real time    0.0082
    MIXING:  cpu time    0.0010: real time    0.0010
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -351.15275  -305.04763  -698.97038    42.69031   -36.21493   104.87099
  Hartree    58.57187    66.63046   -12.14009     4.72887    -6.45545    20.03671
  E(xc)    -120.46306  -120.41927  -121.57089     0.05771    -0.01747     0.42181
  Local    -164.00093  -211.19931   220.75986   -39.35638    40.49130  -113.09057
  n-local   -23.32461   -25.32609   -26.89045    -0.93346    -0.16092     1.48670
  augment    -2.82808    -2.85824    -2.70450    -0.04402    -0.00341    -0.05913
  Kinetic   483.02672   488.34644   554.63715    -1.84460     6.54701   -28.85878
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.18094     1.11627    24.11059     5.29840     4.18613   -15.19228
  in kB    -310.53526    37.75649   815.51470   179.21279   141.59137  -513.86240
  external pressure =      180.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.103E+02 -.595E+00 -.175E+02   0.112E+02 0.118E+01 0.189E+02   0.110E+01 0.361E-01 -.202E+01   -.331E-03 -.194E-03 -.188E-03
   0.103E+02 0.595E+00 0.175E+02   -.112E+02 -.118E+01 -.189E+02   -.110E+01 -.361E-01 0.202E+01   0.331E-03 0.194E-03 0.188E-03
   -.103E+02 -.595E+00 -.175E+02   0.112E+02 0.118E+01 0.189E+02   0.110E+01 0.361E-01 -.202E+01   -.331E-03 -.194E-03 -.188E-03
   0.103E+02 0.595E+00 0.175E+02   -.112E+02 -.118E+01 -.189E+02   -.110E+01 -.361E-01 0.202E+01   0.331E-03 0.194E-03 0.188E-03
   -.103E+02 -.595E+00 -.175E+02   0.112E+02 0.118E+01 0.189E+02   0.110E+01 0.361E-01 -.202E+01   -.331E-03 -.194E-03 -.188E-03
   0.103E+02 0.595E+00 0.175E+02   -.112E+02 -.118E+01 -.189E+02   -.110E+01 -.361E-01 0.202E+01   0.331E-03 0.194E-03 0.188E-03
   -.103E+02 -.595E+00 -.175E+02   0.112E+02 0.118E+01 0.189E+02   0.110E+01 0.361E-01 -.202E+01   -.331E-03 -.194E-03 -.188E-03
   0.103E+02 0.595E+00 0.175E+02   -.112E+02 -.118E+01 -.189E+02   -.110E+01 -.361E-01 0.202E+01   0.331E-03 0.194E-03 0.188E-03
 -----------------------------------------------------------------------------------------------
   -.470E-12 0.732E-12 0.226E-12   0.160E-13 0.160E-13 -.107E-13   0.222E-15 0.694E-17 0.133E-14   0.367E-14 0.150E-14 0.708E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.77428     -2.00748     -1.10051         1.928087      0.623115     -0.598299
      2.21657     -2.52069     -0.88124        -1.928087     -0.623115      0.598299
      2.05554     -0.61496      1.24254         1.928087      0.623115     -0.598299
      3.49783     -1.12817      1.46180        -1.928087     -0.623115      0.598299
      1.60798      0.27754     -1.22552         1.928087      0.623115     -0.598299
      3.05027     -0.23567     -1.00625        -1.928087     -0.623115      0.598299
      3.23959     -1.61222     -0.56239         1.928087      0.623115     -0.598299
      4.68188     -2.12543     -0.34312        -1.928087     -0.623115      0.598299
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.24218193 eV

  energy  without entropy=      -66.23425015  energy(sigma->0) =      -66.23821604
 
 d Force = 0.1086810E+00[ 0.236E-01, 0.194E+00]  d Energy = 0.1109021E+00-0.222E-02
 d Force = 0.5597159E+01[ 0.557E+01, 0.563E+01]  d Ewald  = 0.5604268E+01-0.711E-02


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


    POTLOK:  cpu time    0.0389: real time    0.0389


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




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


    WAVPRE:  cpu time    0.0075: real time    0.0075
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0287: real time    0.0287
     LOOP+:  cpu time    5.9292: real time    5.9296


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0345
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.6936: real time    0.6936
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0728: real time    0.0728
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8055: real time    0.8056

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6557285E-01  (-0.2020317E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7271313 magnetization 

 Broyden mixing:
  rms(total) = 0.20537E-01    rms(broyden)= 0.20518E-01
  rms(prec ) = 0.39439E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1353.82117880
  -Hartree energ DENC   =      -113.62329001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.91715382
  PAW double counting   =      3045.41211071    -3050.79606246
  entropy T*S    EENTRO =        -0.00819179
  eigenvalues    EBANDS =         6.41949361
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.30775472 eV

  energy without entropy =      -66.29956292  energy(sigma->0) =      -66.30365882


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0402
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.8977: real time    0.8978
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0749: real time    0.0750
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.0180: real time    1.0181

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.8242797E-03  (-0.1464846E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7278808 magnetization 

 Broyden mixing:
  rms(total) = 0.13636E-01    rms(broyden)= 0.13635E-01
  rms(prec ) = 0.24482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0014
  2.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1353.82117880
  -Hartree energ DENC   =      -113.74918552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.92707982
  PAW double counting   =      3052.73324443    -3058.12097181
  entropy T*S    EENTRO =        -0.00812758
  eigenvalues    EBANDS =         6.53835024
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.30857900 eV

  energy without entropy =      -66.30045142  energy(sigma->0) =      -66.30451521


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0351
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.5946: real time    0.5946
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0489: real time    0.0489
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6827: real time    0.6828

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) : 0.2519132E-03  (-0.9735631E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7274931 magnetization 

 Broyden mixing:
  rms(total) = 0.21654E-02    rms(broyden)= 0.21650E-02
  rms(prec ) = 0.36633E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5890
  1.0467  2.1314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1353.82117880
  -Hartree energ DENC   =      -113.92692966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.94102628
  PAW double counting   =      3064.84142439    -3070.23619088
  entropy T*S    EENTRO =        -0.00804454
  eigenvalues    EBANDS =         6.70935591
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.30832708 eV

  energy without entropy =      -66.30028254  energy(sigma->0) =      -66.30430481


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0291: real time    0.0291
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5844: real time    0.5844
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0489: real time    0.0489
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6661: real time    0.6661

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.3496699E-05  (-0.1009875E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7275088 magnetization 

 Broyden mixing:
  rms(total) = 0.14773E-02    rms(broyden)= 0.14772E-02
  rms(prec ) = 0.20704E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8457
  1.0833  2.5939  1.8599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1353.82117880
  -Hartree energ DENC   =      -113.90607449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.93940215
  PAW double counting   =      3065.15675965    -3070.55067721
  entropy T*S    EENTRO =        -0.00805361
  eigenvalues    EBANDS =         6.68928153
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.30833058 eV

  energy without entropy =      -66.30027697  energy(sigma->0) =      -66.30430377


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0296: real time    0.0296
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5794: real time    0.5795
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0527: real time    0.0527
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6656: real time    0.6656

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.2727765E-05  (-0.2849060E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7275176 magnetization 

 Broyden mixing:
  rms(total) = 0.10672E-03    rms(broyden)= 0.10669E-03
  rms(prec ) = 0.16976E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6474
  2.6030  1.9342  1.0413  1.0113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1353.82117880
  -Hartree energ DENC   =      -113.90142736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.93908640
  PAW double counting   =      3067.37731956    -3072.77095520
  entropy T*S    EENTRO =        -0.00805582
  eigenvalues    EBANDS =         6.68466769
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.30833331 eV

  energy without entropy =      -66.30027749  energy(sigma->0) =      -66.30430540


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




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0317: real time    0.0317
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.5254: real time    0.5255
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5603: real time    0.5604

 eigenvalue-minimisations  :   914
 total energy-change (2. order) :-0.3200694E-07  (-0.1802105E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7275176 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1353.82117880
  -Hartree energ DENC   =      -113.90106855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.93906216
  PAW double counting   =      3067.36809215    -3072.76170693
  entropy T*S    EENTRO =        -0.00805591
  eigenvalues    EBANDS =         6.68431233
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.30833334 eV

  energy without entropy =      -66.30027743  energy(sigma->0) =      -66.30430539


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2824       2 -46.2824       3 -46.2824       4 -46.2824       5 -46.2824
       6 -46.2824       7 -46.2824       8 -46.2824
 
 
 
 E-fermi :   9.9710     XC(G=0): -13.0899     alpha+bet :-16.9267

 Fermi energy:         9.9710423681

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5372      2.00000
      2      -7.3180      2.00000
      3      -5.7511      2.00000
      4      -3.8655      2.00000
      5      -2.7790      2.00000
      6      -1.9503      2.00000
      7      -1.7570      2.00000
      8       1.0647      2.00000
      9       1.7462      2.00000
     10       3.5012      2.00000
     11       3.9448      2.00000
     12       4.9143      2.00000
     13       5.3408      2.00000
     14       5.7599      2.00000
     15       6.1999      2.00000
     16       8.8056      2.00000
     17       8.8149      2.00000
     18      11.8569      0.00000
     19      14.8663      0.00000
     20      14.8883      0.00000
     21      16.0493      0.00000
     22      16.4275      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0085      2.00000
      2      -7.3686      2.00000
      3      -6.4548      2.00000
      4      -4.4736      2.00000
      5      -3.2691      2.00000
      6      -1.2156      2.00000
      7      -0.3670      2.00000
      8      -0.0442      2.00000
      9       1.7718      2.00000
     10       2.2513      2.00000
     11       2.2812      2.00000
     12       3.0428      2.00000
     13       4.5150      2.00000
     14       5.2327      2.00000
     15       5.2910      2.00000
     16       6.4605      2.00000
     17      12.5067      0.00000
     18      13.3324      0.00000
     19      14.6668      0.00000
     20      16.9230      0.00000
     21      18.1659      0.00000
     22      18.7303      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1426      2.00000
      2      -7.2013      2.00000
      3      -5.6432      2.00000
      4      -5.6033      2.00000
      5      -2.9104      2.00000
      6      -0.8051      2.00000
      7      -0.2920      2.00000
      8       0.7157      2.00000
      9       0.8111      2.00000
     10       1.7437      2.00000
     11       2.2948      2.00000
     12       2.3368      2.00000
     13       4.2744      2.00000
     14       4.3346      2.00000
     15       6.5510      2.00000
     16       7.3780      2.00000
     17      11.4631      0.00000
     18      15.1527      0.00000
     19      16.2083      0.00000
     20      16.5533      0.00000
     21      16.9079      0.00000
     22      16.9159      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5850      2.00000
      2      -7.0915      2.00000
      3      -5.9116      2.00000
      4      -3.9277      2.00000
      5      -3.1867      2.00000
      6      -1.4157      2.00000
      7      -1.0590      2.00000
      8       1.0180      2.00000
      9       1.8254      2.00000
     10       2.9402      2.00000
     11       3.3279      2.00000
     12       3.5663      2.00000
     13       4.6631      2.00000
     14       5.8929      2.00000
     15       8.0178      2.00000
     16       8.7040      2.00000
     17       9.3661      2.00000
     18      13.5349      0.00000
     19      14.7076      0.00000
     20      15.0278      0.00000
     21      15.9005      0.00000
     22      16.6494      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6103      2.00000
      2      -9.4417      2.00000
      3      -5.5255      2.00000
      4      -3.9200      2.00000
      5      -2.1099      2.00000
      6      -1.6287      2.00000
      7       0.7096      2.00000
      8       0.9680      2.00000
      9       1.2513      2.00000
     10       2.4793      2.00000
     11       3.2526      2.00000
     12       4.2866      2.00000
     13       4.7277      2.00000
     14       5.3691      2.00000
     15       5.9157      2.00000
     16       9.2998      2.00000
     17      10.5349      0.00000
     18      11.6086      0.00000
     19      13.4142      0.00000
     20      16.3694      0.00000
     21      17.7684      0.00000
     22      17.9700      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0368      2.00000
      2      -8.2771      2.00000
      3      -6.7860      2.00000
      4      -4.9842      2.00000
      5      -3.9421      2.00000
      6      -0.9764      2.00000
      7       0.7946      2.00000
      8       1.0448      2.00000
      9       1.2215      2.00000
     10       2.3127      2.00000
     11       2.5188      2.00000
     12       2.9354      2.00000
     13       3.4344      2.00000
     14       4.1427      2.00000
     15       7.7708      2.00000
     16       8.2559      2.00000
     17      11.0359      0.00000
     18      12.4655      0.00000
     19      14.2166      0.00000
     20      16.3606      0.00000
     21      16.5864      0.00000
     22      19.6589      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3676      2.00000
      2      -7.7214      2.00000
      3      -6.5349      2.00000
      4      -6.1998      2.00000
      5      -1.6280      2.00000
      6      -0.7925      2.00000
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      8       0.6642      2.00000
      9       0.9939      2.00000
     10       1.0688      2.00000
     11       1.2822      2.00000
     12       3.5593      2.00000
     13       3.9650      2.00000
     14       6.1404      2.00000
     15       7.2639      2.00000
     16       8.4511      2.00000
     17       9.4750      2.00000
     18      14.6468      0.00000
     19      14.8939      0.00000
     20      15.4030      0.00000
     21      16.9209      0.00000
     22      17.7132      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7185      2.00000
      2      -9.2900      2.00000
      3      -5.9252      2.00000
      4      -3.2329      2.00000
      5      -1.9575      2.00000
      6      -0.5020      2.00000
      7      -0.3250      2.00000
      8      -0.0428      2.00000
      9       1.7402      2.00000
     10       2.5418      2.00000
     11       3.2589      2.00000
     12       3.2996      2.00000
     13       3.8883      2.00000
     14       5.3835      2.00000
     15       8.6041      2.00000
     16       8.6133      2.00000
     17       8.6974      2.00000
     18      14.1445      0.00000
     19      15.5676      0.00000
     20      15.8200      0.00000
     21      16.1781      0.00000
     22      17.2818      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9331      2.00000
      2      -8.9015      2.00000
      3      -4.6380      2.00000
      4      -4.3043      2.00000
      5      -3.0317      2.00000
      6      -2.5567      2.00000
      7      -0.7508      2.00000
      8       1.8189      2.00000
      9       2.5721      2.00000
     10       3.4235      2.00000
     11       3.7184      2.00000
     12       4.0642      2.00000
     13       5.3609      2.00000
     14       5.5253      2.00000
     15       6.1662      2.00000
     16       7.7374      2.00000
     17      10.2708      0.00002
     18      12.4763      0.00000
     19      14.1071      0.00000
     20      15.2303      0.00000
     21      16.2392      0.00000
     22      16.2748      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5880      2.00000
      2      -7.3256      2.00000
      3      -6.4089      2.00000
      4      -5.6408      2.00000
      5      -2.9925      2.00000
      6      -2.5883      2.00000
      7      -1.2622      2.00000
      8       1.9630      2.00000
      9       2.0642      2.00000
     10       2.3954      2.00000
     11       2.4228      2.00000
     12       3.5557      2.00000
     13       4.4202      2.00000
     14       5.2860      2.00000
     15       5.8034      2.00000
     16       9.8338      1.94778
     17       9.9333      1.40696
     18      13.1169      0.00000
     19      14.8417      0.00000
     20      15.3029      0.00000
     21      16.3063      0.00000
     22      17.0515      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3042      2.00000
      2      -7.8593      2.00000
      3      -7.2445      2.00000
      4      -4.7470      2.00000
      5      -2.3019      2.00000
      6      -0.3907      2.00000
      7      -0.3696      2.00000
      8      -0.2477      2.00000
      9      -0.0868      2.00000
     10       1.4316      2.00000
     11       2.4073      2.00000
     12       3.3988      2.00000
     13       4.6485      2.00000
     14       5.3900      2.00000
     15       6.2301      2.00000
     16      10.1065      0.05547
     17      10.9286      0.00000
     18      13.4444      0.00000
     19      15.0483      0.00000
     20      16.2233      0.00000
     21      16.2834      0.00000
     22      17.6231      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8563      2.00000
      2      -9.0734      2.00000
      3      -5.4792      2.00000
      4      -4.1617      2.00000
      5      -2.1582      2.00000
      6      -0.1432      2.00000
      7      -0.0073      2.00000
      8       0.5677      2.00000
      9       1.0465      2.00000
     10       2.5468      2.00000
     11       2.6966      2.00000
     12       2.6986      2.00000
     13       4.4258      2.00000
     14       6.2715      2.00000
     15       8.0725      2.00000
     16       9.3088      2.00000
     17       9.8134      1.97421
     18      12.4048      0.00000
     19      14.8274      0.00000
     20      15.3931      0.00000
     21      16.3239      0.00000
     22      17.8679      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6442      2.00000
      2      -6.6725      2.00000
      3      -5.2824      2.00000
      4      -3.7326      2.00000
      5      -3.4798      2.00000
      6      -3.1918      2.00000
      7      -2.6902      2.00000
      8       2.1776      2.00000
      9       2.8747      2.00000
     10       3.2912      2.00000
     11       4.4937      2.00000
     12       4.8106      2.00000
     13       5.5310      2.00000
     14       6.1546      2.00000
     15       6.8165      2.00000
     16       7.5226      2.00000
     17       8.6682      2.00000
     18      12.6492      0.00000
     19      13.5369      0.00000
     20      15.0677      0.00000
     21      15.3180      0.00000
     22      15.6685      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1882      2.00000
      2      -7.2506      2.00000
      3      -5.3970      2.00000
      4      -4.4841      2.00000
      5      -3.4196      2.00000
      6      -3.0807      2.00000
      7      -1.4454      2.00000
      8       0.9440      2.00000
      9       1.7387      2.00000
     10       3.0737      2.00000
     11       3.1876      2.00000
     12       3.3847      2.00000
     13       3.6214      2.00000
     14       5.0558      2.00000
     15       5.8888      2.00000
     16       7.2966      2.00000
     17      10.9957      0.00000
     18      14.6365      0.00000
     19      15.9116      0.00000
     20      15.9420      0.00000
     21      16.1285      0.00000
     22      17.0694      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1243      2.00000
      2      -7.5312      2.00000
      3      -5.8363      2.00000
      4      -4.6772      2.00000
      5      -2.2972      2.00000
      6      -1.6800      2.00000
      7      -0.6243      2.00000
      8      -0.1785      2.00000
      9       1.1136      2.00000
     10       1.1756      2.00000
     11       2.8447      2.00000
     12       3.1493      2.00000
     13       3.9415      2.00000
     14       4.6945      2.00000
     15       5.4988      2.00000
     16       9.0550      2.00000
     17      12.7238      0.00000
     18      14.0577      0.00000
     19      14.3048      0.00000
     20      16.0838      0.00000
     21      17.0508      0.00000
     22      17.6373      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6318      2.00000
      2      -6.8565      2.00000
      3      -5.3066      2.00000
      4      -4.7817      2.00000
      5      -3.4268      2.00000
      6      -2.0647      2.00000
      7       0.0233      2.00000
      8       1.5817      2.00000
      9       1.7451      2.00000
     10       1.9270      2.00000
     11       2.4538      2.00000
     12       4.1225      2.00000
     13       5.2578      2.00000
     14       6.3010      2.00000
     15       7.8109      2.00000
     16       9.6442      2.00000
     17      10.1244      0.03010
     18      11.5628      0.00000
     19      13.2546      0.00000
     20      15.3076      0.00000
     21      16.2483      0.00000
     22      16.5446      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3829      2.00000
      2      -8.6558      2.00000
      3      -6.9275      2.00000
      4      -3.8115      2.00000
      5      -2.7581      2.00000
      6      -1.2491      2.00000
      7      -0.9058      2.00000
      8       0.5527      2.00000
      9       2.7576      2.00000
     10       3.0791      2.00000
     11       3.2802      2.00000
     12       3.9850      2.00000
     13       4.6612      2.00000
     14       6.4668      2.00000
     15       7.3290      2.00000
     16       7.3935      2.00000
     17      10.2132      0.00062
     18      13.1529      0.00000
     19      13.1826      0.00000
     20      16.0589      0.00000
     21      17.1561      0.00000
     22      17.5494      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.8890      2.00000
      2      -7.2633      2.00000
      3      -6.6570      2.00000
      4      -6.3324      2.00000
      5      -2.3875      2.00000
      6      -2.3790      2.00000
      7      -0.5640      2.00000
      8       0.1993      2.00000
      9       0.4695      2.00000
     10       1.2467      2.00000
     11       1.6859      2.00000
     12       4.0972      2.00000
     13       4.6353      2.00000
     14       5.0602      2.00000
     15       9.0570      2.00000
     16       9.3146      2.00000
     17      12.0488      0.00000
     18      13.2058      0.00000
     19      14.3338      0.00000
     20      17.0482      0.00000
     21      17.7995      0.00000
     22      17.9867      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0634      2.00000
      2      -7.5415      2.00000
      3      -6.3912      2.00000
      4      -5.2037      2.00000
      5      -4.4309      2.00000
      6      -0.6060      2.00000
      7      -0.3453      2.00000
      8      -0.1210      2.00000
      9       0.0149      2.00000
     10       1.9320      2.00000
     11       2.4139      2.00000
     12       2.7933      2.00000
     13       3.8379      2.00000
     14       3.9148      2.00000
     15      10.0277      0.42327
     16      10.6912      0.00000
     17      13.0658      0.00000
     18      13.1039      0.00000
     19      14.3073      0.00000
     20      16.1057      0.00000
     21      16.6260      0.00000
     22      17.7197      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4592      2.00000
      2      -8.6642      2.00000
      3      -6.6108      2.00000
      4      -4.4884      2.00000
      5      -2.0583      2.00000
      6      -1.6789      2.00000
      7       0.0665      2.00000
      8       1.3526      2.00000
      9       2.3423      2.00000
     10       2.5727      2.00000
     11       2.6481      2.00000
     12       3.4013      2.00000
     13       4.3617      2.00000
     14       4.5688      2.00000
     15       7.5076      2.00000
     16      10.0399      0.33015
     17      11.1728      0.00000
     18      13.3959      0.00000
     19      14.6655      0.00000
     20      14.6833      0.00000
     21      15.7748      0.00000
     22      15.9463      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3188      2.00000
      2      -8.8225      2.00000
      3      -8.2224      2.00000
      4      -5.4446      2.00000
      5      -1.9013      2.00000
      6      -0.4407      2.00000
      7       0.3915      2.00000
      8       1.5385      2.00000
      9       1.7955      2.00000
     10       3.0196      2.00000
     11       3.4499      2.00000
     12       3.7462      2.00000
     13       4.1231      2.00000
     14       6.7260      2.00000
     15       6.8378      2.00000
     16       8.6854      2.00000
     17      10.2039      0.00099
     18      10.4644      0.00000
     19      13.8241      0.00000
     20      16.6915      0.00000
     21      17.2704      0.00000
     22      18.7596      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9384      2.00000
      2      -7.7802      2.00000
      3      -6.7923      2.00000
      4      -5.6914      2.00000
      5      -4.1333      2.00000
      6      -3.8737      2.00000
      7      -1.1387      2.00000
      8      -0.7683      2.00000
      9       1.7529      2.00000
     10       2.8207      2.00000
     11       3.8570      2.00000
     12       4.0714      2.00000
     13       5.5377      2.00000
     14       6.9564      2.00000
     15       8.2058      2.00000
     16       9.5479      2.00000
     17      10.3879      0.00000
     18      12.6516      0.00000
     19      13.8168      0.00000
     20      15.5310      0.00000
     21      16.0064      0.00000
     22      17.4626      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1490      2.00000
      2      -7.6287      2.00000
      3      -7.1316      2.00000
      4      -5.3864      2.00000
      5      -3.8803      2.00000
      6      -2.8812      2.00000
      7      -1.6496      2.00000
      8      -1.5318      2.00000
      9       2.2207      2.00000
     10       2.7680      2.00000
     11       2.8898      2.00000
     12       4.6023      2.00000
     13       5.3124      2.00000
     14       5.4343      2.00000
     15       9.9528      1.20378
     16      10.0054      0.62680
     17      10.8873      0.00000
     18      12.7265      0.00000
     19      14.6382      0.00000
     20      14.7058      0.00000
     21      14.7115      0.00000
     22      18.0369      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4551      2.00000
      2      -8.6537      2.00000
      3      -8.3460      2.00000
      4      -5.3065      2.00000
      5      -1.4720      2.00000
      6      -0.3318      2.00000
      7       1.1005      2.00000
      8       1.3858      2.00000
      9       1.7984      2.00000
     10       2.1897      2.00000
     11       2.6922      2.00000
     12       2.9551      2.00000
     13       4.5802      2.00000
     14       5.2495      2.00000
     15       7.5855      2.00000
     16       9.6616      1.99999
     17      10.5261      0.00000
     18      11.6138      0.00000
     19      15.1889      0.00000
     20      15.6387      0.00000
     21      16.6841      0.00000
     22      16.7551      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1109      2.00000
      2      -7.5154      2.00000
      3      -7.1976      2.00000
      4      -7.0450      2.00000
      5      -1.6875      2.00000
      6      -1.1809      2.00000
      7      -0.9900      2.00000
      8       2.4399      2.00000
      9       2.9836      2.00000
     10       3.1199      2.00000
     11       3.2418      2.00000
     12       4.6603      2.00000
     13       5.6663      2.00000
     14       5.9805      2.00000
     15       6.1489      2.00000
     16       7.0232      2.00000
     17      11.4594      0.00000
     18      12.1813      0.00000
     19      12.8511      0.00000
     20      15.5376      0.00000
     21      15.7368      0.00000
     22      16.4272      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.8917      2.00000
      2      -6.0678      2.00000
      3      -6.0387      2.00000
      4      -5.9638      2.00000
      5      -5.1224      2.00000
      6      -3.8077      2.00000
      7      -2.7537      2.00000
      8      -0.4455      2.00000
      9       2.4351      2.00000
     10       3.1765      2.00000
     11       3.6162      2.00000
     12       4.8380      2.00000
     13       6.0178      2.00000
     14       6.1435      2.00000
     15       7.7479      2.00000
     16      11.0196      0.00000
     17      11.3431      0.00000
     18      12.6685      0.00000
     19      13.3589      0.00000
     20      14.0971      0.00000
     21      14.9654      0.00000
     22      16.3572      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5393      2.00000
      2      -7.4277      2.00000
      3      -6.5486      2.00000
      4      -5.7816      2.00000
      5      -3.1699      2.00000
      6      -2.6288      2.00000
      7      -2.5501      2.00000
      8      -1.8078      2.00000
      9       1.1980      2.00000
     10       2.6806      2.00000
     11       3.7909      2.00000
     12       5.0253      2.00000
     13       5.1518      2.00000
     14       6.1282      2.00000
     15       9.4979      2.00000
     16       9.7023      1.99986
     17      11.4752      0.00000
     18      12.9928      0.00000
     19      14.5435      0.00000
     20      14.7416      0.00000
     21      15.9884      0.00000
     22      16.5449      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0455      2.00000
      2      -7.7044      2.00000
      3      -7.3588      2.00000
      4      -7.0662      2.00000
      5      -0.4556      2.00000
      6       0.4403      2.00000
      7       0.5071      2.00000
      8       0.9852      2.00000
      9       1.0283      2.00000
     10       1.2549      2.00000
     11       2.3918      2.00000
     12       3.6582      2.00000
     13       4.5501      2.00000
     14       7.8657      2.00000
     15       8.2005      2.00000
     16       8.7636      2.00000
     17       9.2656      2.00000
     18      12.0241      0.00000
     19      14.2258      0.00000
     20      15.6439      0.00000
     21      15.7510      0.00000
     22      17.8125      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6465      2.00000
      2      -8.3083      2.00000
      3      -5.5775      2.00000
      4      -5.2533      2.00000
      5      -3.2774      2.00000
      6      -2.5281      2.00000
      7       0.0742      2.00000
      8       0.8881      2.00000
      9       2.9341      2.00000
     10       3.2874      2.00000
     11       3.8022      2.00000
     12       4.5355      2.00000
     13       5.2606      2.00000
     14       6.0679      2.00000
     15       6.3329      2.00000
     16       7.4080      2.00000
     17      11.5449      0.00000
     18      12.3827      0.00000
     19      14.1773      0.00000
     20      15.2419      0.00000
     21      15.4624      0.00000
     22      16.2052      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2509      2.00000
      2      -6.9885      2.00000
      3      -6.3813      2.00000
      4      -5.4448      2.00000
      5      -3.5998      2.00000
      6      -2.4895      2.00000
      7      -2.2259      2.00000
      8       1.1904      2.00000
      9       1.2061      2.00000
     10       1.4273      2.00000
     11       1.5837      2.00000
     12       4.0060      2.00000
     13       4.8770      2.00000
     14       5.8189      2.00000
     15       8.0271      2.00000
     16      10.7209      0.00000
     17      11.7029      0.00000
     18      14.2263      0.00000
     19      14.8289      0.00000
     20      15.0440      0.00000
     21      16.7349      0.00000
     22      17.3816      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.1979      2.00000
      2      -7.0713      2.00000
      3      -6.9314      2.00000
      4      -4.8397      2.00000
      5      -3.9425      2.00000
      6      -1.1160      2.00000
      7      -0.9243      2.00000
      8      -0.6584      2.00000
      9      -0.2177      2.00000
     10       2.4966      2.00000
     11       2.5918      2.00000
     12       3.2329      2.00000
     13       3.4438      2.00000
     14       4.6131      2.00000
     15       9.5065      2.00000
     16      11.3048      0.00000
     17      13.6333      0.00000
     18      13.6723      0.00000
     19      13.9418      0.00000
     20      15.0984      0.00000
     21      17.5134      0.00000
     22      18.3094      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6581      2.00000
      2      -8.2368      2.00000
      3      -5.8987      2.00000
      4      -5.5851      2.00000
      5      -3.1084      2.00000
      6      -0.2276      2.00000
      7       0.6387      2.00000
      8       1.2782      2.00000
      9       1.6392      2.00000
     10       2.1010      2.00000
     11       2.3661      2.00000
     12       2.6430      2.00000
     13       5.0580      2.00000
     14       5.9075      2.00000
     15       8.0726      2.00000
     16       9.1280      2.00000
     17      12.0115      0.00000
     18      13.1222      0.00000
     19      13.2275      0.00000
     20      15.4231      0.00000
     21      15.7710      0.00000
     22      16.8884      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
  9.490  12.604  -0.000  -0.001  -0.000   0.002   0.004   0.002
 12.604  16.738  -0.001  -0.002  -0.000   0.002   0.006   0.002
 -0.000  -0.001  -3.711  -0.000  -0.001   7.266   0.001   0.002
 -0.001  -0.002  -0.000  -3.706  -0.002   0.001   7.259   0.004
 -0.000  -0.000  -0.001  -0.002  -3.711   0.002   0.004   7.266
  0.002   0.002   7.266   0.001   0.002 -16.322  -0.002  -0.002
  0.004   0.006   0.001   7.259   0.004  -0.002 -16.314  -0.006
  0.002   0.002   0.002   0.004   7.266  -0.002  -0.006 -16.324
 total augmentation occupancy for first ion, spin component:           1
  7.455  -3.262  -0.056  -0.278  -0.221  -0.007  -0.040  -0.033
 -3.262   1.521   0.033   0.186   0.113   0.003   0.020   0.016
 -0.056   0.033   1.731  -0.059   0.096   0.156  -0.009   0.012
 -0.278   0.186  -0.059   1.277   0.088  -0.009   0.077   0.020
 -0.221   0.113   0.096   0.088   1.642   0.012   0.020   0.147
 -0.007   0.003   0.156  -0.009   0.012   0.016  -0.001   0.001
 -0.040   0.020  -0.009   0.077   0.020  -0.001   0.006   0.002
 -0.033   0.016   0.012   0.020   0.147   0.001   0.002   0.015


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


    CHARGE:  cpu time    0.0704: real time    0.0704
    FORLOC:  cpu time    0.0034: real time    0.0034
    FORNL :  cpu time    0.1688: real time    0.1688
    STRESS:  cpu time    0.3829: real time    0.3830
    FORCOR:  cpu time    0.0380: real time    0.0380
    FORHAR:  cpu time    0.0094: real time    0.0094
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -344.62421  -302.73555  -706.46331    44.84167   -37.15617   104.78009
  Hartree    59.82227    67.52058   -13.44185     5.09288    -6.75390    19.93267
  E(xc)    -120.50648  -120.47753  -121.67760     0.06261    -0.03069     0.41093
  Local    -170.66400  -214.10749   228.54045   -41.47848    41.60074  -112.83254
  n-local   -23.43626   -25.49580   -27.26370    -0.96425    -0.30111     1.46413
  augment    -2.85480    -2.88002    -2.71514    -0.04805    -0.00187    -0.05937
  Kinetic   481.69073   488.15734   557.68748    -1.90183     7.74677   -28.42496
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.58285     0.97144    25.65624     5.60454     5.10377   -14.72906
  in kB    -324.12956    32.85796   867.79442   189.56743   172.62956  -498.19433
  external pressure =      192.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.112E+02 -.936E+00 -.161E+02   0.121E+02 0.162E+01 0.174E+02   0.102E+01 0.696E-01 -.189E+01   0.238E-03 -.819E-05 0.164E-05
   0.112E+02 0.936E+00 0.161E+02   -.121E+02 -.162E+01 -.174E+02   -.102E+01 -.696E-01 0.189E+01   -.238E-03 0.819E-05 -.164E-05
   -.112E+02 -.936E+00 -.161E+02   0.121E+02 0.162E+01 0.174E+02   0.102E+01 0.696E-01 -.189E+01   0.238E-03 -.819E-05 0.164E-05
   0.112E+02 0.936E+00 0.161E+02   -.121E+02 -.162E+01 -.174E+02   -.102E+01 -.696E-01 0.189E+01   -.238E-03 0.819E-05 -.164E-05
   -.112E+02 -.936E+00 -.161E+02   0.121E+02 0.162E+01 0.174E+02   0.102E+01 0.696E-01 -.189E+01   0.238E-03 -.819E-05 0.164E-05
   0.112E+02 0.936E+00 0.161E+02   -.121E+02 -.162E+01 -.174E+02   -.102E+01 -.696E-01 0.189E+01   -.238E-03 0.819E-05 -.164E-05
   -.112E+02 -.936E+00 -.161E+02   0.121E+02 0.162E+01 0.174E+02   0.102E+01 0.696E-01 -.189E+01   0.238E-03 -.819E-05 0.164E-05
   0.112E+02 0.936E+00 0.161E+02   -.121E+02 -.162E+01 -.174E+02   -.102E+01 -.696E-01 0.189E+01   -.238E-03 0.819E-05 -.164E-05
 -----------------------------------------------------------------------------------------------
   -.329E-12 0.271E-12 -.157E-11   0.231E-13 -.777E-14 0.355E-14   0.666E-15 -.416E-16 -.444E-15   0.803E-14 0.343E-14 -.114E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.77659     -2.01092     -1.11099         1.884462      0.754310     -0.594703
      2.21426     -2.51725     -0.87075        -1.884462     -0.754310      0.594703
      2.05784     -0.61840      1.23205         1.884462      0.754310     -0.594703
      3.49552     -1.12473      1.47229        -1.884462     -0.754310      0.594703
      1.61029      0.27410     -1.23600         1.884462      0.754310     -0.594703
      3.04796     -0.23223     -0.99576        -1.884462     -0.754310      0.594703
      3.24190     -1.61566     -0.57287         1.884462      0.754310     -0.594703
      4.67958     -2.12199     -0.33263        -1.884462     -0.754310      0.594703
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.30833334 eV

  energy  without entropy=      -66.30027743  energy(sigma->0) =      -66.30430539
 
 d Force = 0.6627726E-01[ 0.639E-01, 0.686E-01]  d Energy = 0.6615141E-01 0.126E-03
 d Force =-0.1347025E+01[-0.128E+01,-0.141E+01]  d Ewald  =-0.1347697E+01 0.672E-03


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


    POTLOK:  cpu time    0.0397: real time    0.0397


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.066151  1 .order   -0.066277   -0.068636   -0.063918
  (g-gl).g = 0.179E+01      g.g   = 0.172E+01  gl.gl    = 0.111E+01
 g(Force)  = 0.172E+01   g(Stress)= 0.000E+00 ortho     =-0.962E-01
 gamma     =   1.60680
 trial     =   0.04377
 opt step  =   0.17508  (harmonic =   0.63671) maximal distance =0.04194813
 next E    =   -66.741405   (d E  =  -0.49922)


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


    WAVPRE:  cpu time    0.0083: real time    0.0083
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0333: real time    0.0333
     LOOP+:  cpu time    5.1598: real time    5.1600


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0385
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.7826: real time    0.7826
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0531: real time    0.0531
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8789: real time    0.8789

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) :-0.1601455E+00  (-0.1791276E+01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7358581 magnetization 

 Broyden mixing:
  rms(total) = 0.66653E-01    rms(broyden)= 0.66601E-01
  rms(prec ) = 0.12992E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.60104770
  -Hartree energ DENC   =      -115.18801930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.01942597
  PAW double counting   =      3067.30882126    -3072.70243160
  entropy T*S    EENTRO =        -0.00767661
  eigenvalues    EBANDS =         4.51023898
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.46847880 eV

  energy without entropy =      -66.46080219  energy(sigma->0) =      -66.46464049


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0304: real time    0.0304
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6196: real time    0.6197
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0493: real time    0.0493
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7030: real time    0.7031

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5898842E-02  (-0.1346427E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7398109 magnetization 

 Broyden mixing:
  rms(total) = 0.43121E-01    rms(broyden)= 0.43116E-01
  rms(prec ) = 0.80092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9117
  1.9117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.60104770
  -Hartree energ DENC   =      -115.49431692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.04380120
  PAW double counting   =      3090.80004415    -3096.20010342
  entropy T*S    EENTRO =        -0.00785142
  eigenvalues    EBANDS =         4.79288626
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.47437764 eV

  energy without entropy =      -66.46652622  energy(sigma->0) =      -66.47045193


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0297: real time    0.0297
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5806: real time    0.5806
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0495: real time    0.0495
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6636: real time    0.6636

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.3116316E-02  (-0.1059476E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7386241 magnetization 

 Broyden mixing:
  rms(total) = 0.62309E-02    rms(broyden)= 0.62299E-02
  rms(prec ) = 0.10085E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5630
  0.9949  2.1311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.60104770
  -Hartree energ DENC   =      -116.09458489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.09193902
  PAW double counting   =      3118.17252482    -3123.59694244
  entropy T*S    EENTRO =        -0.00812218
  eigenvalues    EBANDS =         5.37276184
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.47126132 eV

  energy without entropy =      -66.46313914  energy(sigma->0) =      -66.46720023


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0292: real time    0.0292
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6572: real time    0.6591
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0656: real time    0.0656
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.7562: real time    0.7580

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8617228E-04  (-0.1153345E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7386256 magnetization 

 Broyden mixing:
  rms(total) = 0.42515E-02    rms(broyden)= 0.42515E-02
  rms(prec ) = 0.62878E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6241
  1.0895  2.2018  1.5811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.60104770
  -Hartree energ DENC   =      -116.04997744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.08842763
  PAW double counting   =      3120.05607348    -3125.47842675
  entropy T*S    EENTRO =        -0.00809614
  eigenvalues    EBANDS =         5.32948923
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.47134750 eV

  energy without entropy =      -66.46325135  energy(sigma->0) =      -66.46729942


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0384
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.8352: real time    0.8352
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0731: real time    0.0731
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.9518: real time    0.9518

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.1663989E-04  (-0.2534504E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7386466 magnetization 

 Broyden mixing:
  rms(total) = 0.10051E-02    rms(broyden)= 0.10050E-02
  rms(prec ) = 0.15092E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6429
  2.5985  1.9335  1.0199  1.0199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.60104770
  -Hartree energ DENC   =      -116.04038190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.08783026
  PAW double counting   =      3123.88818750    -3129.30966905
  entropy T*S    EENTRO =        -0.00808151
  eigenvalues    EBANDS =         5.31958806
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.47136414 eV

  energy without entropy =      -66.46328263  energy(sigma->0) =      -66.46732338


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




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0409
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.7374: real time    0.7386
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.8445: real time    0.8457

 eigenvalue-minimisations  :  1346
 total energy-change (2. order) :-0.2223490E-05  (-0.2877864E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7386523 magnetization 

 Broyden mixing:
  rms(total) = 0.20740E-03    rms(broyden)= 0.20739E-03
  rms(prec ) = 0.31543E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7487
  2.6800  2.1445  1.8252  1.0094  1.0842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.60104770
  -Hartree energ DENC   =      -116.04080160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.08792186
  PAW double counting   =      3125.00099383    -3130.42231403
  entropy T*S    EENTRO =        -0.00807917
  eigenvalues    EBANDS =         5.31975025
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.47136636 eV

  energy without entropy =      -66.46328719  energy(sigma->0) =      -66.46732677


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




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.0325
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.4212: real time    0.4212
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4567: real time    0.4567

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.1610283E-07  (-0.1412659E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7386523 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.60104770
  -Hartree energ DENC   =      -116.03974671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.08784341
  PAW double counting   =      3124.88567287    -3130.30691764
  entropy T*S    EENTRO =        -0.00807925
  eigenvalues    EBANDS =         5.31869848
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.47136634 eV

  energy without entropy =      -66.46328709  energy(sigma->0) =      -66.46732672


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2726       2 -46.2726       3 -46.2726       4 -46.2726       5 -46.2726
       6 -46.2726       7 -46.2726       8 -46.2726
 
 
 
 E-fermi :  10.0099     XC(G=0): -13.0777     alpha+bet :-16.9267

 Fermi energy:        10.0099438106

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5541      2.00000
      2      -7.3539      2.00000
      3      -5.7841      2.00000
      4      -3.9413      2.00000
      5      -2.8200      2.00000
      6      -1.9768      2.00000
      7      -1.8029      2.00000
      8       1.0033      2.00000
      9       1.5727      2.00000
     10       3.4010      2.00000
     11       4.0332      2.00000
     12       4.6858      2.00000
     13       5.4699      2.00000
     14       5.9976      2.00000
     15       6.2097      2.00000
     16       8.5647      2.00000
     17       8.7688      2.00000
     18      11.4975      0.00000
     19      14.8240      0.00000
     20      15.5707      0.00000
     21      15.8807      0.00000
     22      16.4137      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0307      2.00000
      2      -7.4018      2.00000
      3      -6.4984      2.00000
      4      -4.5080      2.00000
      5      -3.3157      2.00000
      6      -1.2556      2.00000
      7      -0.4709      2.00000
      8      -0.1104      2.00000
      9       1.8054      2.00000
     10       2.1839      2.00000
     11       2.2332      2.00000
     12       2.8839      2.00000
     13       4.5053      2.00000
     14       5.1482      2.00000
     15       5.3972      2.00000
     16       6.2608      2.00000
     17      12.7223      0.00000
     18      13.8659      0.00000
     19      14.5699      0.00000
     20      16.8120      0.00000
     21      17.9159      0.00000
     22      18.8068      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1629      2.00000
      2      -7.2374      2.00000
      3      -5.6942      2.00000
      4      -5.6438      2.00000
      5      -2.9681      2.00000
      6      -0.8613      2.00000
      7      -0.2803      2.00000
      8       0.7113      2.00000
      9       0.7459      2.00000
     10       1.6095      2.00000
     11       2.1931      2.00000
     12       2.3066      2.00000
     13       4.2119      2.00000
     14       4.2370      2.00000
     15       6.6641      2.00000
     16       7.2302      2.00000
     17      11.7560      0.00000
     18      15.5437      0.00000
     19      16.0046      0.00000
     20      16.5714      0.00000
     21      16.7490      0.00000
     22      16.8837      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6013      2.00000
      2      -7.1277      2.00000
      3      -5.9501      2.00000
      4      -3.9974      2.00000
      5      -3.2307      2.00000
      6      -1.4365      2.00000
      7      -1.1402      2.00000
      8       0.9551      2.00000
      9       1.7462      2.00000
     10       2.8147      2.00000
     11       3.4386      2.00000
     12       3.6212      2.00000
     13       4.4765      2.00000
     14       5.8691      2.00000
     15       8.2984      2.00000
     16       8.6763      2.00000
     17       9.1412      2.00000
     18      13.2730      0.00000
     19      14.6602      0.00000
     20      15.0344      0.00000
     21      16.1094      0.00000
     22      17.0117      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6299      2.00000
      2      -9.4659      2.00000
      3      -5.5614      2.00000
      4      -4.0044      2.00000
      5      -2.1005      2.00000
      6      -1.6758      2.00000
      7       0.6446      2.00000
      8       0.8389      2.00000
      9       1.1426      2.00000
     10       2.3354      2.00000
     11       3.3093      2.00000
     12       4.1987      2.00000
     13       4.6659      2.00000
     14       5.4276      2.00000
     15       6.1438      2.00000
     16       9.1893      2.00000
     17      10.4855      0.00000
     18      11.2705      0.00000
     19      13.7626      0.00000
     20      16.2824      0.00000
     21      17.6386      0.00000
     22      18.0988      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0621      2.00000
      2      -8.3078      2.00000
      3      -6.8226      2.00000
      4      -4.9960      2.00000
      5      -4.0334      2.00000
      6      -0.9965      2.00000
      7       0.7122      2.00000
      8       0.9019      2.00000
      9       1.2780      2.00000
     10       2.2579      2.00000
     11       2.5232      2.00000
     12       2.9014      2.00000
     13       3.3045      2.00000
     14       3.9737      2.00000
     15       7.8990      2.00000
     16       7.9603      2.00000
     17      11.5938      0.00000
     18      12.3950      0.00000
     19      14.3631      0.00000
     20      16.3476      0.00000
     21      16.3789      0.00000
     22      19.6763      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3895      2.00000
      2      -7.7516      2.00000
      3      -6.5830      2.00000
      4      -6.2364      2.00000
      5      -1.7193      2.00000
      6      -0.9072      2.00000
      7      -0.3111      2.00000
      8       0.6337      2.00000
      9       0.9411      2.00000
     10       1.0651      2.00000
     11       1.2483      2.00000
     12       3.4608      2.00000
     13       3.7568      2.00000
     14       6.0422      2.00000
     15       7.0547      2.00000
     16       8.5584      2.00000
     17       9.8561      1.97039
     18      14.5802      0.00000
     19      14.9249      0.00000
     20      15.3389      0.00000
     21      17.0453      0.00000
     22      17.7078      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7368      2.00000
      2      -9.3151      2.00000
      3      -5.9705      2.00000
      4      -3.2966      2.00000
      5      -2.0008      2.00000
      6      -0.6007      2.00000
      7      -0.3498      2.00000
      8      -0.1343      2.00000
      9       1.8433      2.00000
     10       2.4845      2.00000
     11       3.0689      2.00000
     12       3.1774      2.00000
     13       3.8291      2.00000
     14       5.5938      2.00000
     15       8.4369      2.00000
     16       8.6291      2.00000
     17       8.7923      2.00000
     18      13.9202      0.00000
     19      15.3806      0.00000
     20      15.9234      0.00000
     21      16.2618      0.00000
     22      16.8845      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9517      2.00000
      2      -8.9266      2.00000
      3      -4.6789      2.00000
      4      -4.3705      2.00000
      5      -3.0351      2.00000
      6      -2.6349      2.00000
      7      -0.8346      2.00000
      8       1.7299      2.00000
      9       2.4320      2.00000
     10       3.5026      2.00000
     11       3.6253      2.00000
     12       3.9302      2.00000
     13       5.5020      2.00000
     14       5.5617      2.00000
     15       6.1209      2.00000
     16       7.8982      2.00000
     17      10.0459      0.61134
     18      12.3119      0.00000
     19      13.9202      0.00000
     20      15.2576      0.00000
     21      16.1602      0.00000
     22      16.2281      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6116      2.00000
      2      -7.3560      2.00000
      3      -6.4417      2.00000
      4      -5.6890      2.00000
      5      -3.0681      2.00000
      6      -2.5929      2.00000
      7      -1.3638      2.00000
      8       1.9039      2.00000
      9       2.0863      2.00000
     10       2.3399      2.00000
     11       2.4095      2.00000
     12       3.4111      2.00000
     13       4.4064      2.00000
     14       5.0597      2.00000
     15       5.8388      2.00000
     16       9.5704      2.00000
     17      10.3180      0.00001
     18      13.2391      0.00000
     19      14.8230      0.00000
     20      15.1974      0.00000
     21      16.2755      0.00000
     22      16.9986      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3292      2.00000
      2      -7.8876      2.00000
      3      -7.2859      2.00000
      4      -4.7791      2.00000
      5      -2.3928      2.00000
      6      -0.4925      2.00000
      7      -0.3701      2.00000
      8      -0.3055      2.00000
      9      -0.0271      2.00000
     10       1.3097      2.00000
     11       2.3841      2.00000
     12       3.3277      2.00000
     13       4.4080      2.00000
     14       5.3855      2.00000
     15       6.2412      2.00000
     16       9.9539      1.57223
     17      11.0540      0.00000
     18      13.8360      0.00000
     19      15.3117      0.00000
     20      16.2306      0.00000
     21      16.3224      0.00000
     22      17.4232      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8758      2.00000
      2      -9.0971      2.00000
      3      -5.5359      2.00000
      4      -4.2091      2.00000
      5      -2.1661      2.00000
      6      -0.2025      2.00000
      7      -0.1614      2.00000
      8       0.4958      2.00000
      9       1.1869      2.00000
     10       2.3874      2.00000
     11       2.5314      2.00000
     12       2.6072      2.00000
     13       4.4039      2.00000
     14       6.5565      2.00000
     15       8.1906      2.00000
     16       9.2731      2.00000
     17       9.4917      2.00000
     18      12.3159      0.00000
     19      14.8919      0.00000
     20      15.2100      0.00000
     21      16.5102      0.00000
     22      17.4836      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6607      2.00000
      2      -6.7095      2.00000
      3      -5.3192      2.00000
      4      -3.7794      2.00000
      5      -3.5240      2.00000
      6      -3.2787      2.00000
      7      -2.7179      2.00000
      8       2.1107      2.00000
      9       2.6778      2.00000
     10       3.1907      2.00000
     11       4.6690      2.00000
     12       4.9748      2.00000
     13       5.3170      2.00000
     14       6.3312      2.00000
     15       6.8590      2.00000
     16       7.3470      2.00000
     17       8.5392      2.00000
     18      12.3588      0.00000
     19      13.5164      0.00000
     20      14.9814      0.00000
     21      15.0458      0.00000
     22      15.7062      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2096      2.00000
      2      -7.2838      2.00000
      3      -5.4375      2.00000
      4      -4.5557      2.00000
      5      -3.4070      2.00000
      6      -3.1490      2.00000
      7      -1.5263      2.00000
      8       0.8226      2.00000
      9       1.6689      2.00000
     10       3.0044      2.00000
     11       3.2603      2.00000
     12       3.3733      2.00000
     13       3.6793      2.00000
     14       4.9106      2.00000
     15       5.7381      2.00000
     16       7.2096      2.00000
     17      11.2457      0.00000
     18      15.0077      0.00000
     19      15.8167      0.00000
     20      15.8812      0.00000
     21      16.0890      0.00000
     22      17.0077      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1459      2.00000
      2      -7.5683      2.00000
      3      -5.8811      2.00000
      4      -4.7227      2.00000
      5      -2.2974      2.00000
      6      -1.7175      2.00000
      7      -0.7263      2.00000
      8      -0.2850      2.00000
      9       1.0596      2.00000
     10       1.1776      2.00000
     11       2.7085      2.00000
     12       3.2164      2.00000
     13       3.7903      2.00000
     14       4.6254      2.00000
     15       5.5635      2.00000
     16       8.8457      2.00000
     17      13.0368      0.00000
     18      14.3229      0.00000
     19      14.5531      0.00000
     20      15.9149      0.00000
     21      16.9506      0.00000
     22      17.7121      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6486      2.00000
      2      -6.8935      2.00000
      3      -5.3445      2.00000
      4      -4.8487      2.00000
      5      -3.4634      2.00000
      6      -2.0842      2.00000
      7      -0.0496      2.00000
      8       1.5749      2.00000
      9       1.6529      2.00000
     10       1.8417      2.00000
     11       2.3798      2.00000
     12       3.9424      2.00000
     13       5.4426      2.00000
     14       6.2699      2.00000
     15       8.0598      2.00000
     16       9.4253      2.00000
     17      10.1242      0.10626
     18      11.2862      0.00000
     19      13.2242      0.00000
     20      14.7016      0.00000
     21      16.2153      0.00000
     22      17.2325      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4017      2.00000
      2      -8.6779      2.00000
      3      -6.9685      2.00000
      4      -3.8937      2.00000
      5      -2.7697      2.00000
      6      -1.3028      2.00000
      7      -0.9765      2.00000
      8       0.4797      2.00000
      9       2.7739      2.00000
     10       2.9558      2.00000
     11       3.2579      2.00000
     12       3.7863      2.00000
     13       4.6629      2.00000
     14       6.6605      2.00000
     15       7.1691      2.00000
     16       7.5134      2.00000
     17      10.0195      0.89234
     18      13.0105      0.00000
     19      13.5822      0.00000
     20      15.8372      0.00000
     21      17.1029      0.00000
     22      17.3068      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9141      2.00000
      2      -7.2881      2.00000
      3      -6.7064      2.00000
      4      -6.3668      2.00000
      5      -2.4638      2.00000
      6      -2.4278      2.00000
      7      -0.5047      2.00000
      8       0.1323      2.00000
      9       0.3887      2.00000
     10       1.1790      2.00000
     11       1.5957      2.00000
     12       4.0326      2.00000
     13       4.5479      2.00000
     14       4.9405      2.00000
     15       9.1200      2.00000
     16       9.2426      2.00000
     17      12.2181      0.00000
     18      13.6009      0.00000
     19      14.3257      0.00000
     20      16.9128      0.00000
     21      17.8351      0.00000
     22      17.9001      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0850      2.00000
      2      -7.5772      2.00000
      3      -6.4327      2.00000
      4      -5.2114      2.00000
      5      -4.5248      2.00000
      6      -0.6864      2.00000
      7      -0.3870      2.00000
      8      -0.1886      2.00000
      9       0.0447      2.00000
     10       1.9754      2.00000
     11       2.3285      2.00000
     12       2.7240      2.00000
     13       3.6971      2.00000
     14       3.8041      2.00000
     15      10.2238      0.00250
     16      10.3187      0.00001
     17      13.2960      0.00000
     18      13.7235      0.00000
     19      14.0482      0.00000
     20      16.1794      0.00000
     21      16.5254      0.00000
     22      17.5525      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4770      2.00000
      2      -8.6884      2.00000
      3      -6.6492      2.00000
      4      -4.5464      2.00000
      5      -2.1245      2.00000
      6      -1.7613      2.00000
      7       0.0232      2.00000
      8       1.2943      2.00000
      9       2.2731      2.00000
     10       2.4782      2.00000
     11       2.7361      2.00000
     12       3.4515      2.00000
     13       4.2578      2.00000
     14       4.4115      2.00000
     15       7.7094      2.00000
     16       9.7827      1.99869
     17      11.1446      0.00000
     18      13.8698      0.00000
     19      14.2087      0.00000
     20      14.7421      0.00000
     21      15.5973      0.00000
     22      15.8593      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3404      2.00000
      2      -8.8507      2.00000
      3      -8.2475      2.00000
      4      -5.4841      2.00000
      5      -1.9220      2.00000
      6      -0.5319      2.00000
      7       0.2637      2.00000
      8       1.4110      2.00000
      9       1.7391      2.00000
     10       2.9997      2.00000
     11       3.3652      2.00000
     12       3.6696      2.00000
     13       4.0945      2.00000
     14       6.8424      2.00000
     15       6.9942      2.00000
     16       8.4658      2.00000
     17      10.0806      0.31739
     18      10.8692      0.00000
     19      13.6248      0.00000
     20      16.5491      0.00000
     21      17.3165      0.00000
     22      18.5940      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9777      2.00000
      2      -7.8073      2.00000
      3      -6.8145      2.00000
      4      -5.7389      2.00000
      5      -4.2092      2.00000
      6      -3.8774      2.00000
      7      -1.0915      2.00000
      8      -0.8582      2.00000
      9       1.6356      2.00000
     10       2.7373      2.00000
     11       3.7327      2.00000
     12       3.9852      2.00000
     13       5.4755      2.00000
     14       6.6221      2.00000
     15       8.1280      2.00000
     16      10.1249      0.10405
     17      10.5280      0.00000
     18      12.8610      0.00000
     19      13.7235      0.00000
     20      15.4873      0.00000
     21      15.9242      0.00000
     22      17.4865      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1730      2.00000
      2      -7.6710      2.00000
      3      -7.1591      2.00000
      4      -5.4177      2.00000
      5      -3.9528      2.00000
      6      -2.9611      2.00000
      7      -1.6773      2.00000
      8      -1.4844      2.00000
      9       2.1562      2.00000
     10       2.6359      2.00000
     11       2.8252      2.00000
     12       4.6179      2.00000
     13       5.0734      2.00000
     14       5.2940      2.00000
     15       9.6893      1.99999
     16      10.3306      0.00001
     17      11.0686      0.00000
     18      13.2415      0.00000
     19      14.5053      0.00000
     20      14.5795      0.00000
     21      14.6949      0.00000
     22      17.8409      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4752      2.00000
      2      -8.6807      2.00000
      3      -8.3745      2.00000
      4      -5.3399      2.00000
      5      -1.5725      2.00000
      6      -0.4394      2.00000
      7       1.0249      2.00000
      8       1.3447      2.00000
      9       1.7921      2.00000
     10       2.1665      2.00000
     11       2.5471      2.00000
     12       2.9656      2.00000
     13       4.4222      2.00000
     14       5.3576      2.00000
     15       7.6990      2.00000
     16       9.6404      2.00000
     17      10.2877      0.00009
     18      11.9762      0.00000
     19      15.1544      0.00000
     20      15.3251      0.00000
     21      16.6074      0.00000
     22      16.6375      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1323      2.00000
      2      -7.5427      2.00000
      3      -7.2233      2.00000
      4      -7.0764      2.00000
      5      -1.7768      2.00000
      6      -1.2757      2.00000
      7      -1.0313      2.00000
      8       2.2904      2.00000
      9       2.9311      2.00000
     10       3.0290      2.00000
     11       3.2205      2.00000
     12       4.5411      2.00000
     13       5.6310      2.00000
     14       6.0840      2.00000
     15       6.2710      2.00000
     16       7.1239      2.00000
     17      11.3716      0.00000
     18      12.1483      0.00000
     19      12.6321      0.00000
     20      15.6121      0.00000
     21      15.7745      0.00000
     22      16.3782      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9217      2.00000
      2      -6.0964      2.00000
      3      -6.0760      2.00000
      4      -5.9560      2.00000
      5      -5.2280      2.00000
      6      -3.8211      2.00000
      7      -2.8397      2.00000
      8      -0.4161      2.00000
      9       2.3074      2.00000
     10       3.0967      2.00000
     11       3.5654      2.00000
     12       4.7604      2.00000
     13       5.7351      2.00000
     14       6.1870      2.00000
     15       7.6948      2.00000
     16      11.2517      0.00000
     17      11.5860      0.00000
     18      12.4922      0.00000
     19      13.5283      0.00000
     20      14.1851      0.00000
     21      14.8981      0.00000
     22      16.3276      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5645      2.00000
      2      -7.4751      2.00000
      3      -6.5831      2.00000
      4      -5.8101      2.00000
      5      -3.1812      2.00000
      6      -2.7073      2.00000
      7      -2.6301      2.00000
      8      -1.7536      2.00000
      9       1.0817      2.00000
     10       2.5994      2.00000
     11       3.7095      2.00000
     12       4.8811      2.00000
     13       5.0614      2.00000
     14       5.9676      2.00000
     15       9.4154      2.00000
     16      10.0664      0.42469
     17      11.4454      0.00000
     18      13.2430      0.00000
     19      14.7372      0.00000
     20      14.9250      0.00000
     21      15.8213      0.00000
     22      16.5583      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0666      2.00000
      2      -7.7313      2.00000
      3      -7.3969      2.00000
      4      -7.0927      2.00000
      5      -0.4745      2.00000
      6       0.3511      2.00000
      7       0.3774      2.00000
      8       0.9115      2.00000
      9       1.0098      2.00000
     10       1.1535      2.00000
     11       2.3142      2.00000
     12       3.6028      2.00000
     13       4.5075      2.00000
     14       8.0262      2.00000
     15       8.2092      2.00000
     16       8.6885      2.00000
     17       9.5463      2.00000
     18      11.7251      0.00000
     19      14.0674      0.00000
     20      15.7420      0.00000
     21      15.7563      0.00000
     22      17.8911      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6652      2.00000
      2      -8.3302      2.00000
      3      -5.6204      2.00000
      4      -5.2958      2.00000
      5      -3.3367      2.00000
      6      -2.6124      2.00000
      7       0.0230      2.00000
      8       0.8574      2.00000
      9       2.8320      2.00000
     10       3.1312      2.00000
     11       3.9195      2.00000
     12       4.4046      2.00000
     13       5.2750      2.00000
     14       6.1806      2.00000
     15       6.2208      2.00000
     16       7.5156      2.00000
     17      11.3313      0.00000
     18      12.2431      0.00000
     19      14.0282      0.00000
     20      15.4050      0.00000
     21      15.4915      0.00000
     22      16.1885      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2765      2.00000
      2      -7.0150      2.00000
      3      -6.4100      2.00000
      4      -5.4892      2.00000
      5      -3.6755      2.00000
      6      -2.5673      2.00000
      7      -2.2670      2.00000
      8       1.0899      2.00000
      9       1.2175      2.00000
     10       1.4931      2.00000
     11       1.5345      2.00000
     12       3.8952      2.00000
     13       4.6731      2.00000
     14       5.7735      2.00000
     15       8.0266      2.00000
     16      10.7870      0.00000
     17      11.6954      0.00000
     18      14.3289      0.00000
     19      14.9421      0.00000
     20      15.3284      0.00000
     21      16.5981      0.00000
     22      17.2202      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2204      2.00000
      2      -7.1171      2.00000
      3      -6.9635      2.00000
      4      -4.9100      2.00000
      5      -3.9314      2.00000
      6      -1.1990      2.00000
      7      -1.0168      2.00000
      8      -0.6088      2.00000
      9      -0.2999      2.00000
     10       2.4645      2.00000
     11       2.4795      2.00000
     12       3.1723      2.00000
     13       3.3795      2.00000
     14       4.5255      2.00000
     15       9.5928      2.00000
     16      11.0251      0.00000
     17      13.5779      0.00000
     18      13.8762      0.00000
     19      14.4426      0.00000
     20      15.4072      0.00000
     21      17.3896      0.00000
     22      18.3620      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6763      2.00000
      2      -8.2605      2.00000
      3      -5.9517      2.00000
      4      -5.6319      2.00000
      5      -3.1387      2.00000
      6      -0.3044      2.00000
      7       0.5215      2.00000
      8       1.3567      2.00000
      9       1.6011      2.00000
     10       2.0704      2.00000
     11       2.2386      2.00000
     12       2.4827      2.00000
     13       5.0035      2.00000
     14       5.9418      2.00000
     15       8.3466      2.00000
     16       9.0093      2.00000
     17      12.0342      0.00000
     18      12.7926      0.00000
     19      13.0407      0.00000
     20      15.7637      0.00000
     21      15.7801      0.00000
     22      16.7451      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
  9.491  12.605  -0.000  -0.001   0.000   0.002   0.003   0.001
 12.605  16.738  -0.001  -0.001   0.000   0.002   0.004   0.002
 -0.000  -0.001  -3.710   0.000  -0.002   7.263  -0.000   0.002
 -0.001  -0.001   0.000  -3.704  -0.002  -0.000   7.255   0.004
  0.000   0.000  -0.002  -0.002  -3.710   0.002   0.004   7.264
  0.002   0.002   7.263  -0.000   0.002 -16.316  -0.000  -0.002
  0.003   0.004  -0.000   7.255   0.004  -0.000 -16.305  -0.006
  0.001   0.002   0.002   0.004   7.264  -0.002  -0.006 -16.318
 total augmentation occupancy for first ion, spin component:           1
  7.569  -3.321  -0.080  -0.198  -0.255  -0.011  -0.029  -0.038
 -3.321   1.545   0.044   0.132   0.135   0.005   0.014   0.019
 -0.080   0.044   1.737  -0.047   0.105   0.157  -0.009   0.013
 -0.198   0.132  -0.047   1.282   0.086  -0.009   0.076   0.020
 -0.255   0.135   0.105   0.086   1.670   0.013   0.020   0.152
 -0.011   0.005   0.157  -0.009   0.013   0.016  -0.001   0.001
 -0.029   0.014  -0.009   0.076   0.020  -0.001   0.006   0.002
 -0.038   0.019   0.013   0.020   0.152   0.001   0.002   0.015


------------------------ 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    0.1177: real time    0.1177
    STRESS:  cpu time    0.2731: real time    0.2731
    FORCOR:  cpu time    0.0277: real time    0.0277
    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   110.98991   110.98991   110.98991
  Ewald    -326.84492  -298.94309  -724.81494    51.25840   -39.67336   102.85406
  Hartree    63.18171    69.60114   -16.74281     6.35298    -7.46005    19.30654
  E(xc)    -120.61836  -120.63842  -121.96679     0.08510    -0.07010     0.37962
  Local    -188.72667  -219.51328   247.73236   -48.26373    44.15509  -110.17048
  n-local   -23.99150   -26.11825   -28.24123    -1.00970    -0.74710     1.60710
  augment    -2.93246    -2.94074    -2.74899    -0.05947     0.00557    -0.06260
  Kinetic   478.44401   488.79434   564.67387    -2.97942    11.40501   -28.99713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.49829     1.23162    28.88138     5.38416     7.61507   -15.08290
  in kB    -355.09325    41.65806   976.88138   182.11322   257.57143  -510.16282
  external pressure =      221.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.140E+02 -.209E+01 -.117E+02   0.147E+02 0.288E+01 0.125E+02   0.748E+00 0.216E+00 -.136E+01   0.354E-04 0.354E-04 0.517E-04
   0.140E+02 0.209E+01 0.117E+02   -.147E+02 -.288E+01 -.125E+02   -.748E+00 -.216E+00 0.136E+01   -.354E-04 -.354E-04 -.517E-04
   -.140E+02 -.209E+01 -.117E+02   0.147E+02 0.288E+01 0.125E+02   0.748E+00 0.216E+00 -.136E+01   0.354E-04 0.354E-04 0.517E-04
   0.140E+02 0.209E+01 0.117E+02   -.147E+02 -.288E+01 -.125E+02   -.748E+00 -.216E+00 0.136E+01   -.354E-04 -.354E-04 -.517E-04
   -.140E+02 -.209E+01 -.117E+02   0.147E+02 0.288E+01 0.125E+02   0.748E+00 0.216E+00 -.136E+01   0.354E-04 0.354E-04 0.517E-04
   0.140E+02 0.209E+01 0.117E+02   -.147E+02 -.288E+01 -.125E+02   -.748E+00 -.216E+00 0.136E+01   -.354E-04 -.354E-04 -.517E-04
   -.140E+02 -.209E+01 -.117E+02   0.147E+02 0.288E+01 0.125E+02   0.748E+00 0.216E+00 -.136E+01   0.354E-04 0.354E-04 0.517E-04
   0.140E+02 0.209E+01 0.117E+02   -.147E+02 -.288E+01 -.125E+02   -.748E+00 -.216E+00 0.136E+01   -.354E-04 -.354E-04 -.517E-04
 -----------------------------------------------------------------------------------------------
   0.396E-12 -.434E-12 -.242E-11   -.178E-14 0.222E-14 -.107E-13   0.222E-15 0.278E-15 -.222E-15   -.105E-13 0.717E-14 0.162E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.78351     -2.02124     -1.14245         1.518697      1.011101     -0.549796
      2.20734     -2.50692     -0.83929        -1.518697     -1.011101      0.549796
      2.06477     -0.62872      1.20059         1.518697      1.011101     -0.549796
      3.48860     -1.11440      1.50375        -1.518697     -1.011101      0.549796
      1.61721      0.26377     -1.26746         1.518697      1.011101     -0.549796
      3.04104     -0.22191     -0.96430        -1.518697     -1.011101      0.549796
      3.24882     -1.62599     -0.60433         1.518697      1.011101     -0.549796
      4.67265     -2.11167     -0.30117        -1.518697     -1.011101      0.549796
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.47136634 eV

  energy  without entropy=      -66.46328709  energy(sigma->0) =      -66.46732672
 
 d Force = 0.1653723E+00[ 0.139E+00, 0.192E+00]  d Energy = 0.1630330E+00 0.234E-02
 d Force =-0.3205418E+01[-0.256E+01,-0.385E+01]  d Ewald  =-0.3220131E+01 0.147E-01


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


    POTLOK:  cpu time    0.0285: real time    0.0285


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




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


    WAVPRE:  cpu time    0.0062: real time    0.0062
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0233: real time    0.0233
     LOOP+:  cpu time    5.7985: real time    5.8018


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0283: real time    0.0283
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5416: real time    0.5416
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6274: real time    0.6274

 eigenvalue-minimisations  :  1438
 total energy-change (2. order) : 0.6808182E-01  (-0.7068883E+01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7340278 magnetization 

 Broyden mixing:
  rms(total) = 0.11566E+00    rms(broyden)= 0.11555E+00
  rms(prec ) = 0.19965E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1348.35894385
  -Hartree energ DENC   =      -116.70090811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.12857927
  PAW double counting   =      3124.85292947    -3130.27417568
  entropy T*S    EENTRO =        -0.00260791
  eigenvalues    EBANDS =         3.75963206
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.40328454 eV

  energy without entropy =      -66.40067664  energy(sigma->0) =      -66.40198059


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0305: real time    0.0305
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.7774: real time    0.7782
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0716: real time    0.0716
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8836: real time    0.8844

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4706529E-01  (-0.6228278E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7466931 magnetization 

 Broyden mixing:
  rms(total) = 0.79855E-01    rms(broyden)= 0.79843E-01
  rms(prec ) = 0.13526E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2053
  1.2053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1348.35894385
  -Hartree energ DENC   =      -116.58907115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11895098
  PAW double counting   =      3158.44162138    -3163.84579466
  entropy T*S    EENTRO =        -0.00243785
  eigenvalues    EBANDS =         3.59311510
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.45034983 eV

  energy without entropy =      -66.44791199  energy(sigma->0) =      -66.44913091


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0394
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.8567: real time    0.8567
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0743: real time    0.0743
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.9754: real time    0.9754

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) : 0.7654774E-02  (-0.1684459E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7454634 magnetization 

 Broyden mixing:
  rms(total) = 0.26417E-01    rms(broyden)= 0.26416E-01
  rms(prec ) = 0.42393E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5650
  0.9843  2.1458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1348.35894385
  -Hartree energ DENC   =      -117.17580556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.16633857
  PAW double counting   =      3161.83784075    -3167.27042049
  entropy T*S    EENTRO =        -0.00239625
  eigenvalues    EBANDS =         4.16848157
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.44269506 eV

  energy without entropy =      -66.44029881  energy(sigma->0) =      -66.44149693


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0394
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.7883: real time    0.7884
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0518: real time    0.0518
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8841: real time    0.8842

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) : 0.2792063E-03  (-0.3502617E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7450477 magnetization 

 Broyden mixing:
  rms(total) = 0.56348E-02    rms(broyden)= 0.56346E-02
  rms(prec ) = 0.83903E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5939
  0.9878  2.0309  1.7631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1348.35894385
  -Hartree energ DENC   =      -117.40901966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.18516364
  PAW double counting   =      3163.78925061    -3169.23219954
  entropy T*S    EENTRO =        -0.00238125
  eigenvalues    EBANDS =         4.39350399
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.44241586 eV

  energy without entropy =      -66.44003460  energy(sigma->0) =      -66.44122523


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5876: real time    0.5876
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0512: real time    0.0512
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6712: real time    0.6712

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5238625E-04  (-0.2166301E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7450790 magnetization 

 Broyden mixing:
  rms(total) = 0.21122E-02    rms(broyden)= 0.21121E-02
  rms(prec ) = 0.33264E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6191
  2.4867  2.1007  0.9324  0.9566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1348.35894385
  -Hartree energ DENC   =      -117.36610579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.18141402
  PAW double counting   =      3165.74527238    -3171.18562824
  entropy T*S    EENTRO =        -0.00238281
  eigenvalues    EBANDS =         4.35169586
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.44246824 eV

  energy without entropy =      -66.44008543  energy(sigma->0) =      -66.44127683


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




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0293: real time    0.0293
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5997: real time    0.5997
       DOS:  cpu time    0.0005: real time    0.0004
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6872: real time    0.6872

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2081851E-05  (-0.9559807E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7450602 magnetization 

 Broyden mixing:
  rms(total) = 0.48318E-03    rms(broyden)= 0.48318E-03
  rms(prec ) = 0.75787E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5874
  2.6021  1.9892  0.9583  1.1938  1.1938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1348.35894385
  -Hartree energ DENC   =      -117.38116031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.18260504
  PAW double counting   =      3165.81582882    -3171.25664662
  entropy T*S    EENTRO =        -0.00238162
  eigenvalues    EBANDS =         4.36601801
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.44247032 eV

  energy without entropy =      -66.44008870  energy(sigma->0) =      -66.44127951


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




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0300: real time    0.0300
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5608: real time    0.5610
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5938: real time    0.5939

 eigenvalue-minimisations  :   998
 total energy-change (2. order) :-0.6402161E-07  (-0.9745674E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7450602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1348.35894385
  -Hartree energ DENC   =      -117.38605677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.18301198
  PAW double counting   =      3165.45114098    -3170.89209483
  entropy T*S    EENTRO =        -0.00238115
  eigenvalues    EBANDS =         4.37064304
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.44247039 eV

  energy without entropy =      -66.44008923  energy(sigma->0) =      -66.44127981


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2739       2 -46.2739       3 -46.2739       4 -46.2739       5 -46.2739
       6 -46.2739       7 -46.2739       8 -46.2739
 
 
 
 E-fermi :   9.8149     XC(G=0): -13.0722     alpha+bet :-16.9267

 Fermi energy:         9.8149456291

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5665      2.00000
      2      -7.3948      2.00000
      3      -5.8060      2.00000
      4      -4.0386      2.00000
      5      -2.8378      2.00000
      6      -1.9440      2.00000
      7      -1.8017      2.00000
      8       0.9991      2.00000
      9       1.3661      2.00000
     10       3.3479      2.00000
     11       4.1292      2.00000
     12       4.3686      2.00000
     13       5.7227      2.00000
     14       6.4123      2.00000
     15       6.4399      2.00000
     16       8.3534      2.00000
     17       8.6209      2.00000
     18      10.7703      0.00000
     19      14.8324      0.00000
     20      15.2430      0.00000
     21      16.4184      0.00000
     22      16.4462      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0494      2.00000
      2      -7.4322      2.00000
      3      -6.5418      2.00000
      4      -4.5443      2.00000
      5      -3.3379      2.00000
      6      -1.2713      2.00000
      7      -0.5257      2.00000
      8      -0.1546      2.00000
      9       1.7973      2.00000
     10       2.2108      2.00000
     11       2.2479      2.00000
     12       2.6617      2.00000
     13       4.6708      2.00000
     14       4.9569      2.00000
     15       5.4626      2.00000
     16       5.9429      2.00000
     17      13.1289      0.00000
     18      14.4756      0.00000
     19      14.7847      0.00000
     20      16.6361      0.00000
     21      17.3421      0.00000
     22      18.8257      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1782      2.00000
      2      -7.2724      2.00000
      3      -5.7351      2.00000
      4      -5.6956      2.00000
      5      -3.0155      2.00000
      6      -0.8466      2.00000
      7      -0.1777      2.00000
      8       0.5903      2.00000
      9       0.7000      2.00000
     10       1.5051      2.00000
     11       2.0861      2.00000
     12       2.4021      2.00000
     13       4.0209      2.00000
     14       4.2303      2.00000
     15       6.7743      2.00000
     16       6.9854      2.00000
     17      12.3127      0.00000
     18      15.6707      0.00000
     19      16.2263      0.00000
     20      16.4396      0.00000
     21      16.6571      0.00000
     22      16.7660      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6125      2.00000
      2      -7.1717      2.00000
      3      -5.9771      2.00000
      4      -4.0799      2.00000
      5      -3.2508      2.00000
      6      -1.3971      2.00000
      7      -1.2057      2.00000
      8       0.9721      2.00000
      9       1.7176      2.00000
     10       2.5816      2.00000
     11       3.5567      2.00000
     12       3.8274      2.00000
     13       4.2251      2.00000
     14       6.0073      2.00000
     15       8.5695      2.00000
     16       8.9397      2.00000
     17       8.9571      2.00000
     18      12.7381      0.00000
     19      13.2812      0.00000
     20      14.6365      0.00000
     21      15.0738      0.00000
     22      15.8878      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6455      2.00000
      2      -9.4872      2.00000
      3      -5.5850      2.00000
      4      -4.1116      2.00000
      5      -1.9930      2.00000
      6      -1.7064      2.00000
      7       0.5788      2.00000
      8       0.7312      2.00000
      9       1.0231      2.00000
     10       2.1515      2.00000
     11       3.3706      2.00000
     12       4.1724      2.00000
     13       4.7362      2.00000
     14       5.5851      2.00000
     15       6.5688      2.00000
     16       9.1296      2.00000
     17      10.3278      0.00000
     18      10.5824      0.00000
     19      14.0707      0.00000
     20      15.9029      0.00000
     21      17.2694      0.00000
     22      17.4421      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0852      2.00000
      2      -8.3333      2.00000
      3      -6.8548      2.00000
      4      -4.9885      2.00000
      5      -4.1457      2.00000
      6      -0.9531      2.00000
      7       0.7119      2.00000
      8       0.7164      2.00000
      9       1.3300      2.00000
     10       2.2180      2.00000
     11       2.5666      2.00000
     12       3.0150      2.00000
     13       3.2361      2.00000
     14       3.6919      2.00000
     15       7.4595      2.00000
     16       7.9351      2.00000
     17      12.4167      0.00000
     18      12.5694      0.00000
     19      14.6018      0.00000
     20      15.9744      0.00000
     21      16.3410      0.00000
     22      19.4533      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4054      2.00000
      2      -7.7811      2.00000
      3      -6.6203      2.00000
      4      -6.2738      2.00000
      5      -1.8338      2.00000
      6      -1.0501      2.00000
      7      -0.2705      2.00000
      8       0.7226      2.00000
      9       0.9912      2.00000
     10       1.1620      2.00000
     11       1.2689      2.00000
     12       3.3759      2.00000
     13       3.5133      2.00000
     14       5.8642      2.00000
     15       6.5640      2.00000
     16       8.6430      2.00000
     17      10.6803      0.00000
     18      14.4775      0.00000
     19      14.8334      0.00000
     20      15.2105      0.00000
     21      17.4517      0.00000
     22      17.6037      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7498      2.00000
      2      -9.3384      2.00000
      3      -6.0043      2.00000
      4      -3.3933      2.00000
      5      -1.9901      2.00000
      6      -0.6491      2.00000
      7      -0.3292      2.00000
      8      -0.2424      2.00000
      9       1.9472      2.00000
     10       2.5145      2.00000
     11       2.9181      2.00000
     12       2.9895      2.00000
     13       3.9169      2.00000
     14       5.8514      2.00000
     15       8.1619      2.00000
     16       8.5948      2.00000
     17       9.2534      2.00000
     18      13.4359      0.00000
     19      14.2788      0.00000
     20      15.8796      0.00000
     21      16.3894      0.00000
     22      16.5921      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9658      2.00000
      2      -8.9499      2.00000
      3      -4.7103      2.00000
      4      -4.4615      2.00000
      5      -2.9370      2.00000
      6      -2.7212      2.00000
      7      -0.9142      2.00000
      8       1.7101      2.00000
      9       2.2314      2.00000
     10       3.6091      2.00000
     11       3.6445      2.00000
     12       3.7142      2.00000
     13       5.6366      2.00000
     14       5.8967      2.00000
     15       6.1467      2.00000
     16       8.2032      2.00000
     17       9.5591      1.99970
     18      11.9844      0.00000
     19      13.4474      0.00000
     20      15.3706      0.00000
     21      15.8242      0.00000
     22      16.2089      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6298      2.00000
      2      -7.3870      2.00000
      3      -6.4731      2.00000
      4      -5.7388      2.00000
      5      -3.1476      2.00000
      6      -2.5224      2.00000
      7      -1.4664      2.00000
      8       1.9466      2.00000
      9       2.0931      2.00000
     10       2.3514      2.00000
     11       2.4331      2.00000
     12       3.1925      2.00000
     13       4.4036      2.00000
     14       4.8976      2.00000
     15       5.7631      2.00000
     16       9.0567      2.00000
     17      10.9867      0.00000
     18      13.6033      0.00000
     19      14.7692      0.00000
     20      14.9630      0.00000
     21      16.2896      0.00000
     22      16.9361      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3516      2.00000
      2      -7.9115      2.00000
      3      -7.3196      2.00000
      4      -4.8142      2.00000
      5      -2.4820      2.00000
      6      -0.6182      2.00000
      7      -0.2896      2.00000
      8      -0.2845      2.00000
      9       0.0195      2.00000
     10       1.1701      2.00000
     11       2.4455      2.00000
     12       3.3706      2.00000
     13       4.1298      2.00000
     14       5.3297      2.00000
     15       6.0718      2.00000
     16       9.7068      1.87371
     17      11.5105      0.00000
     18      14.3720      0.00000
     19      15.7735      0.00000
     20      16.1153      0.00000
     21      16.2376      0.00000
     22      17.3814      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8915      2.00000
      2      -9.1175      2.00000
      3      -5.5839      2.00000
      4      -4.2634      2.00000
      5      -2.0827      2.00000
      6      -0.3464      2.00000
      7      -0.2466      2.00000
      8       0.3833      2.00000
      9       1.4462      2.00000
     10       2.1666      2.00000
     11       2.3765      2.00000
     12       2.5736      2.00000
     13       4.5265      2.00000
     14       7.0643      2.00000
     15       8.4363      2.00000
     16       8.8763      2.00000
     17       9.3770      2.00000
     18      11.9926      0.00000
     19      14.5475      0.00000
     20      15.1306      0.00000
     21      16.1461      0.00000
     22      17.1367      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6726      2.00000
      2      -6.7587      2.00000
      3      -5.3519      2.00000
      4      -3.7965      2.00000
      5      -3.6465      2.00000
      6      -3.2821      2.00000
      7      -2.6760      2.00000
      8       2.1260      2.00000
      9       2.4364      2.00000
     10       3.1449      2.00000
     11       4.9422      2.00000
     12       5.0057      2.00000
     13       5.2175      2.00000
     14       6.6577      2.00000
     15       7.0868      2.00000
     16       7.2234      2.00000
     17       8.2315      2.00000
     18      11.8195      0.00000
     19      13.5413      0.00000
     20      14.2177      0.00000
     21      15.0254      0.00000
     22      15.5697      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2264      2.00000
      2      -7.3161      2.00000
      3      -5.4927      2.00000
      4      -4.6597      2.00000
      5      -3.2905      2.00000
      6      -3.1854      2.00000
      7      -1.6073      2.00000
      8       0.6964      2.00000
      9       1.6720      2.00000
     10       3.0287      2.00000
     11       3.3051      2.00000
     12       3.3572      2.00000
     13       3.6926      2.00000
     14       4.6279      2.00000
     15       5.7662      2.00000
     16       6.9762      2.00000
     17      11.7152      0.00000
     18      15.6146      0.00000
     19      15.6416      0.00000
     20      15.9270      0.00000
     21      16.0465      0.00000
     22      16.8085      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1638      2.00000
      2      -7.6013      2.00000
      3      -5.9351      2.00000
      4      -4.7655      2.00000
      5      -2.2300      2.00000
      6      -1.7174      2.00000
      7      -0.8207      2.00000
      8      -0.3668      2.00000
      9       0.9182      2.00000
     10       1.2861      2.00000
     11       2.4621      2.00000
     12       3.2523      2.00000
     13       3.7326      2.00000
     14       4.6701      2.00000
     15       5.6044      2.00000
     16       8.5453      2.00000
     17      13.6318      0.00000
     18      14.4440      0.00000
     19      15.2811      0.00000
     20      15.5253      0.00000
     21      16.7208      0.00000
     22      17.7692      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6608      2.00000
      2      -6.9397      2.00000
      3      -5.3744      2.00000
      4      -4.9152      2.00000
      5      -3.4680      2.00000
      6      -2.0359      2.00000
      7      -0.1301      2.00000
      8       1.3641      2.00000
      9       1.7373      2.00000
     10       1.8015      2.00000
     11       2.4025      2.00000
     12       3.6970      2.00000
     13       5.7645      2.00000
     14       6.4034      2.00000
     15       8.5942      2.00000
     16       9.2718      2.00000
     17       9.9887      0.01402
     18      10.7515      0.00000
     19      13.2601      0.00000
     20      13.4609      0.00000
     21      16.1886      0.00000
     22      17.3080      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4140      2.00000
      2      -8.6895      2.00000
      3      -7.0106      2.00000
      4      -4.0235      2.00000
      5      -2.7161      2.00000
      6      -1.3470      2.00000
      7      -0.9955      2.00000
      8       0.4162      2.00000
      9       2.6671      2.00000
     10       2.8813      2.00000
     11       3.4870      2.00000
     12       3.5074      2.00000
     13       4.8468      2.00000
     14       6.9419      2.00000
     15       6.9806      2.00000
     16       7.7627      2.00000
     17       9.6361      1.98857
     18      12.5059      0.00000
     19      14.1331      0.00000
     20      15.3481      0.00000
     21      16.8499      0.00000
     22      17.0474      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9334      2.00000
      2      -7.3018      2.00000
      3      -6.7491      2.00000
      4      -6.4002      2.00000
      5      -2.5548      2.00000
      6      -2.4569      2.00000
      7      -0.4727      2.00000
      8       0.1140      2.00000
      9       0.3144      2.00000
     10       1.1961      2.00000
     11       1.4824      2.00000
     12       3.8800      2.00000
     13       4.5797      2.00000
     14       4.9551      2.00000
     15       8.8554      2.00000
     16       9.0678      2.00000
     17      12.8170      0.00000
     18      14.3899      0.00000
     19      14.4308      0.00000
     20      16.5605      0.00000
     21      17.3740      0.00000
     22      18.0791      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0993      2.00000
      2      -7.6024      2.00000
      3      -6.4700      2.00000
      4      -5.1983      2.00000
      5      -4.6476      2.00000
      6      -0.7704      2.00000
      7      -0.3508      2.00000
      8      -0.2425      2.00000
      9       0.0364      2.00000
     10       1.9736      2.00000
     11       2.2976      2.00000
     12       2.6424      2.00000
     13       3.6402      2.00000
     14       3.8179      2.00000
     15       9.6892      1.92463
     16      10.3889      0.00000
     17      13.7646      0.00000
     18      13.7668      0.00000
     19      14.9006      0.00000
     20      16.1422      0.00000
     21      16.3301      0.00000
     22      17.4068      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4875      2.00000
      2      -8.7029      2.00000
      3      -6.6907      2.00000
      4      -4.6129      2.00000
      5      -2.1964      2.00000
      6      -1.8273      2.00000
      7       0.0523      2.00000
      8       1.2754      2.00000
      9       2.1932      2.00000
     10       2.3888      2.00000
     11       2.8715      2.00000
     12       3.5770      2.00000
     13       4.2338      2.00000
     14       4.2937      2.00000
     15       8.1187      2.00000
     16       9.5063      1.99999
     17      11.0271      0.00000
     18      13.2834      0.00000
     19      14.2422      0.00000
     20      14.4828      0.00000
     21      15.5074      0.00000
     22      15.7868      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3558      2.00000
      2      -8.8747      2.00000
      3      -8.2630      2.00000
      4      -5.5271      2.00000
      5      -1.8724      2.00000
      6      -0.6451      2.00000
      7       0.1432      2.00000
      8       1.2638      2.00000
      9       1.6106      2.00000
     10       3.0090      2.00000
     11       3.3735      2.00000
     12       3.7139      2.00000
     13       4.2504      2.00000
     14       7.0881      2.00000
     15       7.1002      2.00000
     16       8.1142      2.00000
     17       9.9333      0.09407
     18      11.4963      0.00000
     19      13.0581      0.00000
     20      16.1259      0.00000
     21      17.4639      0.00000
     22      18.1768      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.0095      2.00000
      2      -7.8300      2.00000
      3      -6.8217      2.00000
      4      -5.8022      2.00000
      5      -4.3061      2.00000
      6      -3.8104      2.00000
      7      -1.0593      2.00000
      8      -0.9482      2.00000
      9       1.5327      2.00000
     10       2.7548      2.00000
     11       3.5654      2.00000
     12       4.0261      2.00000
     13       5.5849      2.00000
     14       6.0197      2.00000
     15       7.7698      2.00000
     16      10.6399      0.00000
     17      11.2362      0.00000
     18      13.4854      0.00000
     19      13.5721      0.00000
     20      15.3221      0.00000
     21      15.8781      0.00000
     22      17.5408      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1902      2.00000
      2      -7.7025      2.00000
      3      -7.1799      2.00000
      4      -5.4484      2.00000
      5      -4.0403      2.00000
      6      -3.0319      2.00000
      7      -1.6556      2.00000
      8      -1.4576      2.00000
      9       2.1854      2.00000
     10       2.5183      2.00000
     11       2.8736      2.00000
     12       4.6531      2.00000
     13       4.9092      2.00000
     14       4.9202      2.00000
     15       9.0663      2.00000
     16      11.1231      0.00000
     17      11.3432      0.00000
     18      14.0784      0.00000
     19      14.3148      0.00000
     20      14.5284      0.00000
     21      14.7367      0.00000
     22      17.4270      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4880      2.00000
      2      -8.7039      2.00000
      3      -8.3941      2.00000
      4      -5.3716      2.00000
      5      -1.6652      2.00000
      6      -0.5841      2.00000
      7       1.0282      2.00000
      8       1.3486      2.00000
      9       1.6806      2.00000
     10       2.2526      2.00000
     11       2.4327      2.00000
     12       3.1594      2.00000
     13       4.3054      2.00000
     14       5.3983      2.00000
     15       7.9668      2.00000
     16       9.6707      1.95858
     17       9.9212      0.13295
     18      12.4267      0.00000
     19      14.5734      0.00000
     20      14.7919      0.00000
     21      16.5110      0.00000
     22      16.5895      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1479      2.00000
      2      -7.5673      2.00000
      3      -7.2398      2.00000
      4      -7.0996      2.00000
      5      -1.8902      2.00000
      6      -1.3611      2.00000
      7      -1.0112      2.00000
      8       2.1473      2.00000
      9       2.9808      2.00000
     10       3.0146      2.00000
     11       3.1054      2.00000
     12       4.4750      2.00000
     13       5.7861      2.00000
     14       6.1750      2.00000
     15       6.5112      2.00000
     16       7.1542      2.00000
     17      11.2762      0.00000
     18      12.0883      0.00000
     19      12.1383      0.00000
     20      15.6162      0.00000
     21      15.9376      0.00000
     22      16.3070      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9447      2.00000
      2      -6.1254      2.00000
      3      -6.1197      2.00000
      4      -5.8925      2.00000
      5      -5.3946      2.00000
      6      -3.7695      2.00000
      7      -2.9116      2.00000
      8      -0.4024      2.00000
      9       2.1924      2.00000
     10       3.1191      2.00000
     11       3.6321      2.00000
     12       4.5043      2.00000
     13       5.3493      2.00000
     14       6.4643      2.00000
     15       7.4035      2.00000
     16      11.5199      0.00000
     17      12.2094      0.00000
     18      12.2302      0.00000
     19      13.9048      0.00000
     20      14.2687      0.00000
     21      15.0425      0.00000
     22      16.3351      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5841      2.00000
      2      -7.5123      2.00000
      3      -6.6197      2.00000
      4      -5.8321      2.00000
      5      -3.1323      2.00000
      6      -2.8019      2.00000
      7      -2.7067      2.00000
      8      -1.7185      2.00000
      9       0.9723      2.00000
     10       2.6115      2.00000
     11       3.7372      2.00000
     12       4.5340      2.00000
     13       5.2819      2.00000
     14       5.5426      2.00000
     15       8.9723      2.00000
     16      10.9480      0.00000
     17      11.3957      0.00000
     18      14.0877      0.00000
     19      15.0332      0.00000
     20      15.0890      0.00000
     21      15.6378      0.00000
     22      16.6202      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0820      2.00000
      2      -7.7542      2.00000
      3      -7.4273      2.00000
      4      -7.1100      2.00000
      5      -0.4423      2.00000
      6       0.2410      2.00000
      7       0.2634      2.00000
      8       0.7578      2.00000
      9       0.9227      2.00000
     10       1.1481      2.00000
     11       2.3348      2.00000
     12       3.6913      2.00000
     13       4.5946      2.00000
     14       7.7485      2.00000
     15       8.3236      2.00000
     16       9.0731      2.00000
     17       9.9891      0.01378
     18      11.1730      0.00000
     19      13.6010      0.00000
     20      15.3992      0.00000
     21      16.0692      0.00000
     22      17.9696      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6776      2.00000
      2      -8.3412      2.00000
      3      -5.6786      2.00000
      4      -5.3362      2.00000
      5      -3.3628      2.00000
      6      -2.7124      2.00000
      7       0.0269      2.00000
      8       0.9142      2.00000
      9       2.7458      2.00000
     10       2.9790      2.00000
     11       4.1296      2.00000
     12       4.1574      2.00000
     13       5.3900      2.00000
     14       6.1711      2.00000
     15       6.4891      2.00000
     16       7.6492      2.00000
     17      10.8483      0.00000
     18      11.9399      0.00000
     19      13.7278      0.00000
     20      15.3379      0.00000
     21      15.7282      0.00000
     22      16.2783      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2957      2.00000
      2      -7.0330      2.00000
      3      -6.4330      2.00000
      4      -5.5336      2.00000
      5      -3.7618      2.00000
      6      -2.6305      2.00000
      7      -2.2716      2.00000
      8       1.0166      2.00000
      9       1.2025      2.00000
     10       1.5146      2.00000
     11       1.5702      2.00000
     12       3.8842      2.00000
     13       4.3571      2.00000
     14       5.9557      2.00000
     15       7.8427      2.00000
     16      10.4289      0.00000
     17      12.1293      0.00000
     18      14.7583      0.00000
     19      15.2198      0.00000
     20      15.6959      0.00000
     21      16.3973      0.00000
     22      16.9783      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2365      2.00000
      2      -7.1553      2.00000
      3      -6.9859      2.00000
      4      -5.0231      2.00000
      5      -3.8382      2.00000
      6      -1.2579      2.00000
      7      -1.1281      2.00000
      8      -0.5821      2.00000
      9      -0.3926      2.00000
     10       2.2875      2.00000
     11       2.4517      2.00000
     12       3.2132      2.00000
     13       3.3646      2.00000
     14       4.5898      2.00000
     15       9.4420      2.00000
     16      10.6105      0.00000
     17      13.8565      0.00000
     18      14.3509      0.00000
     19      15.1804      0.00000
     20      15.9969      0.00000
     21      17.0245      0.00000
     22      18.2472      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6880      2.00000
      2      -8.2740      2.00000
      3      -6.0010      2.00000
      4      -5.6962      2.00000
      5      -3.1245      2.00000
      6      -0.3449      2.00000
      7       0.3375      2.00000
      8       1.3713      2.00000
      9       1.6116      2.00000
     10       2.0786      2.00000
     11       2.2885      2.00000
     12       2.3294      2.00000
     13       5.0757      2.00000
     14       5.9974      2.00000
     15       8.8807      2.00000
     16       8.9461      2.00000
     17      11.9127      0.00000
     18      11.9938      0.00000
     19      12.7245      0.00000
     20      15.7984      0.00000
     21      15.9268      0.00000
     22      16.5384      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
  9.492  12.606  -0.000   0.000  -0.000   0.003  -0.001   0.003
 12.606  16.740  -0.001   0.000  -0.000   0.003  -0.001   0.004
 -0.000  -0.001  -3.710   0.001  -0.002   7.262  -0.001   0.003
  0.000   0.000   0.001  -3.703  -0.002  -0.001   7.252   0.002
 -0.000  -0.000  -0.002  -0.002  -3.711   0.003   0.002   7.265
  0.003   0.003   7.262  -0.001   0.003 -16.312   0.002  -0.004
 -0.001  -0.001  -0.001   7.252   0.002   0.002 -16.299  -0.004
  0.003   0.004   0.003   0.002   7.265  -0.004  -0.004 -16.318
 total augmentation occupancy for first ion, spin component:           1
  7.648  -3.362  -0.122  -0.018  -0.321  -0.016  -0.003  -0.048
 -3.362   1.562   0.061   0.001   0.178   0.008   0.001   0.024
 -0.122   0.061   1.725  -0.035   0.121   0.155  -0.009   0.015
 -0.018   0.001  -0.035   1.286   0.088  -0.009   0.075   0.019
 -0.321   0.178   0.121   0.088   1.704   0.015   0.019   0.158
 -0.016   0.008   0.155  -0.009   0.015   0.016  -0.001   0.002
 -0.003   0.001  -0.009   0.075   0.019  -0.001   0.006   0.002
 -0.048   0.024   0.015   0.019   0.158   0.002   0.002   0.016


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


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.0032: real time    0.0032
    FORNL :  cpu time    0.1630: real time    0.1630
    STRESS:  cpu time    0.3841: real time    0.3841
    FORCOR:  cpu time    0.0374: real time    0.0374
    FORHAR:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0012: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -301.36305  -305.51556  -741.48225    63.16474   -43.44499    90.87460
  Hartree    67.02330    70.20030   -19.83691     8.26914    -8.37079    16.73600
  E(xc)    -120.63246  -120.77060  -122.18058     0.12222    -0.12955     0.28980
  Local    -212.97075  -214.98970   264.84470   -59.85588    47.68380   -97.95032
  n-local   -24.17163   -26.49389   -28.75528    -0.96137    -0.98852     1.59161
  augment    -3.00439    -2.96494    -2.76005    -0.07976     0.01566    -0.04404
  Kinetic   473.02190   491.56076   570.11127    -4.48999    14.91948   -25.65298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.10718     2.01629    30.93081     6.16911     9.68508   -14.15533
  in kB    -375.68822    68.19872  1046.20098   208.66353   327.58719  -478.78872
  external pressure =      246.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.184E+02 -.372E+01 -.140E+01   0.196E+02 0.497E+01 0.120E+01   0.295E+00 0.803E+00 0.671E+00   0.313E-03 0.268E-04 0.786E-05
   0.184E+02 0.372E+01 0.140E+01   -.196E+02 -.497E+01 -.120E+01   -.295E+00 -.803E+00 -.671E+00   -.313E-03 -.268E-04 -.786E-05
   -.184E+02 -.372E+01 -.140E+01   0.196E+02 0.497E+01 0.120E+01   0.295E+00 0.803E+00 0.671E+00   0.313E-03 0.268E-04 0.786E-05
   0.184E+02 0.372E+01 0.140E+01   -.196E+02 -.497E+01 -.120E+01   -.295E+00 -.803E+00 -.671E+00   -.313E-03 -.268E-04 -.786E-05
   -.184E+02 -.372E+01 -.140E+01   0.196E+02 0.497E+01 0.120E+01   0.295E+00 0.803E+00 0.671E+00   0.313E-03 0.268E-04 0.786E-05
   0.184E+02 0.372E+01 0.140E+01   -.196E+02 -.497E+01 -.120E+01   -.295E+00 -.803E+00 -.671E+00   -.313E-03 -.268E-04 -.786E-05
   -.184E+02 -.372E+01 -.140E+01   0.196E+02 0.497E+01 0.120E+01   0.295E+00 0.803E+00 0.671E+00   0.313E-03 0.268E-04 0.786E-05
   0.184E+02 0.372E+01 0.140E+01   -.196E+02 -.497E+01 -.120E+01   -.295E+00 -.803E+00 -.671E+00   -.313E-03 -.268E-04 -.786E-05
 -----------------------------------------------------------------------------------------------
   -.841E-12 0.135E-11 0.663E-12   0.711E-14 -.107E-13 0.400E-14   -.111E-15 0.222E-15 0.666E-15   0.369E-14 0.386E-14 -.953E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79736     -2.04188     -1.20538         1.489027      2.056534      0.474971
      2.19349     -2.48628     -0.77637        -1.489027     -2.056534     -0.474971
      2.07861     -0.64936      1.13767         1.489027      2.056534      0.474971
      3.47475     -1.09376      1.56667        -1.489027     -2.056534     -0.474971
      1.63106      0.24313     -1.33039         1.489027      2.056534      0.474971
      3.02719     -0.20127     -0.90138        -1.489027     -2.056534     -0.474971
      3.26267     -1.64663     -0.66726         1.489027      2.056534      0.474971
      4.65881     -2.09103     -0.23825        -1.489027     -2.056534     -0.474971
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.44247039 eV

  energy  without entropy=      -66.44008923  energy(sigma->0) =      -66.44127981
 
 d Force =-0.6791367E-01[-0.414E+00, 0.278E+00]  d Energy =-0.2889596E-01-0.390E-01
 d Force =-0.2192998E+01[ 0.739E+00,-0.513E+01]  d Ewald  =-0.2242104E+01 0.491E-01


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


    POTLOK:  cpu time    0.0393: real time    0.0393


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




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


    WAVPRE:  cpu time    0.0084: real time    0.0084
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0330: real time    0.0330
     LOOP+:  cpu time    6.0747: real time    6.0758


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0380
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.7923: real time    0.7925
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0648: real time    0.0648
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8999: real time    0.9001

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.9208708E-01  (-0.2553396E+01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7391750 magnetization 

 Broyden mixing:
  rms(total) = 0.66477E-01    rms(broyden)= 0.66399E-01
  rms(prec ) = 0.11465E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1348.99491578
  -Hartree energ DENC   =      -117.16064987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.16867881
  PAW double counting   =      3165.24333382    -3170.68427850
  entropy T*S    EENTRO =        -0.00475094
  eigenvalues    EBANDS =         4.70581483
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.53455740 eV

  energy without entropy =      -66.52980646  energy(sigma->0) =      -66.53218193


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0332
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.6620: real time    0.6621
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0523: real time    0.0523
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7515: real time    0.7515

 eigenvalue-minimisations  :  1828
 total energy-change (2. order) :-0.1307079E-01  (-0.1812783E-01)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7436757 magnetization 

 Broyden mixing:
  rms(total) = 0.45952E-01    rms(broyden)= 0.45946E-01
  rms(prec ) = 0.75340E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4192
  1.4192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1348.99491578
  -Hartree energ DENC   =      -116.92334354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.14864843
  PAW double counting   =      3167.89885754    -3173.32667200
  entropy T*S    EENTRO =        -0.00465909
  eigenvalues    EBANDS =         4.46224603
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.54762819 eV

  energy without entropy =      -66.54296911  energy(sigma->0) =      -66.54529865


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0298: real time    0.0298
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6037: real time    0.6037
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0474: real time    0.0474
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6845: real time    0.6845

 eigenvalue-minimisations  :  1670
 total energy-change (2. order) : 0.2387034E-02  (-0.4974850E-03)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7435438 magnetization 

 Broyden mixing:
  rms(total) = 0.10524E-01    rms(broyden)= 0.10523E-01
  rms(prec ) = 0.15049E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5750
  1.0247  2.1252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1348.99491578
  -Hartree energ DENC   =      -117.00237141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.15447781
  PAW double counting   =      3157.74385514    -3163.17740324
  entropy T*S    EENTRO =        -0.00455503
  eigenvalues    EBANDS =         4.54346113
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.54524116 eV

  energy without entropy =      -66.54068613  energy(sigma->0) =      -66.54296364


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7147: real time    0.7152
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0677: real time    0.0677
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8152: real time    0.8157

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.5881790E-04  (-0.7249605E-04)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7436187 magnetization 

 Broyden mixing:
  rms(total) = 0.30952E-02    rms(broyden)= 0.30950E-02
  rms(prec ) = 0.42768E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7563
  1.0027  2.1331  2.1331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1348.99491578
  -Hartree energ DENC   =      -117.01765407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.15546895
  PAW double counting   =      3154.18376578    -3159.61801682
  entropy T*S    EENTRO =        -0.00453653
  eigenvalues    EBANDS =         4.55837828
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.54529998 eV

  energy without entropy =      -66.54076344  energy(sigma->0) =      -66.54303171


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0380
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.8375: real time    0.8375
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0748: real time    0.0748
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.9553: real time    0.9553

 eigenvalue-minimisations  :  1670
 total energy-change (2. order) :-0.1323916E-04  (-0.2058451E-05)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7436159 magnetization 

 Broyden mixing:
  rms(total) = 0.97014E-03    rms(broyden)= 0.97011E-03
  rms(prec ) = 0.14540E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6537
  2.5947  1.9342  0.9811  1.1049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1348.99491578
  -Hartree energ DENC   =      -117.01814140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.15527098
  PAW double counting   =      3152.75734045    -3158.19127387
  entropy T*S    EENTRO =        -0.00454202
  eigenvalues    EBANDS =         4.55873820
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.54531322 eV

  energy without entropy =      -66.54077120  energy(sigma->0) =      -66.54304221


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.0543
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.7948: real time    0.7949
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.8530: real time    0.8531

 eigenvalue-minimisations  :  1398
 total energy-change (2. order) :-0.1360395E-06  (-0.2483165E-06)
 number of electron      32.0000003 magnetization 
 augmentation part        0.7436159 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1348.99491578
  -Hartree energ DENC   =      -117.01973944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.15535208
  PAW double counting   =      3152.24292490    -3157.67693690
  entropy T*S    EENTRO =        -0.00454008
  eigenvalues    EBANDS =         4.56033165
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.54531335 eV

  energy without entropy =      -66.54077327  energy(sigma->0) =      -66.54304331


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2739       2 -46.2739       3 -46.2739       4 -46.2739       5 -46.2739
       6 -46.2739       7 -46.2739       8 -46.2739
 
 
 
 E-fermi :   9.9434     XC(G=0): -13.0735     alpha+bet :-16.9267

 Fermi energy:         9.9433613793

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5638      2.00000
      2      -7.3763      2.00000
      3      -5.8013      2.00000
      4      -3.9906      2.00000
      5      -2.8406      2.00000
      6      -1.9785      2.00000
      7      -1.8184      2.00000
      8       0.9788      2.00000
      9       1.4639      2.00000
     10       3.3549      2.00000
     11       4.0847      2.00000
     12       4.5319      2.00000
     13       5.5725      2.00000
     14       6.1792      2.00000
     15       6.2609      2.00000
     16       8.4344      2.00000
     17       8.7164      2.00000
     18      11.2057      0.00000
     19      14.8096      0.00000
     20      15.6667      0.00000
     21      16.0151      0.00000
     22      16.4079      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0436      2.00000
      2      -7.4211      2.00000
      3      -6.5238      2.00000
      4      -4.5291      2.00000
      5      -3.3372      2.00000
      6      -1.2759      2.00000
      7      -0.5205      2.00000
      8      -0.1431      2.00000
      9       1.8122      2.00000
     10       2.1686      2.00000
     11       2.2168      2.00000
     12       2.7759      2.00000
     13       4.5406      2.00000
     14       5.0726      2.00000
     15       5.4457      2.00000
     16       6.1170      2.00000
     17      12.8926      0.00000
     18      14.2675      0.00000
     19      14.5184      0.00000
     20      16.7289      0.00000
     21      17.6898      0.00000
     22      18.8375      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1744      2.00000
      2      -7.2589      2.00000
      3      -5.7215      2.00000
      4      -5.6701      2.00000
      5      -3.0013      2.00000
      6      -0.8772      2.00000
      7      -0.2541      2.00000
      8       0.6476      2.00000
      9       0.7414      2.00000
     10       1.5402      2.00000
     11       2.1336      2.00000
     12       2.3189      2.00000
     13       4.1496      2.00000
     14       4.1916      2.00000
     15       6.7272      2.00000
     16       7.1199      2.00000
     17      11.9872      0.00000
     18      15.8420      0.00000
     19      15.8585      0.00000
     20      16.6148      0.00000
     21      16.6207      0.00000
     22      16.8404      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6105      2.00000
      2      -7.1510      2.00000
      3      -5.9702      2.00000
      4      -4.0411      2.00000
      5      -3.2528      2.00000
      6      -1.4350      2.00000
      7      -1.1839      2.00000
      8       0.9374      2.00000
      9       1.7124      2.00000
     10       2.7057      2.00000
     11       3.5007      2.00000
     12       3.6962      2.00000
     13       4.3529      2.00000
     14       5.8922      2.00000
     15       8.5467      2.00000
     16       8.6405      2.00000
     17       9.0172      2.00000
     18      13.0590      0.00000
     19      14.1392      0.00000
     20      14.6365      0.00000
     21      15.0445      0.00000
     22      16.0622      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6412      2.00000
      2      -9.4800      2.00000
      3      -5.5799      2.00000
      4      -4.0586      2.00000
      5      -2.0724      2.00000
      6      -1.6995      2.00000
      7       0.6042      2.00000
      8       0.7686      2.00000
      9       1.0737      2.00000
     10       2.2411      2.00000
     11       3.3426      2.00000
     12       4.1633      2.00000
     13       4.6621      2.00000
     14       5.4829      2.00000
     15       6.3181      2.00000
     16       9.1341      2.00000
     17      10.4304      0.00000
     18      10.9958      0.00000
     19      13.9671      0.00000
     20      16.1674      0.00000
     21      17.4903      0.00000
     22      17.7260      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0772      2.00000
      2      -8.3250      2.00000
      3      -6.8434      2.00000
      4      -4.9990      2.00000
      5      -4.0918      2.00000
      6      -0.9933      2.00000
      7       0.6836      2.00000
      8       0.8086      2.00000
      9       1.3062      2.00000
     10       2.2292      2.00000
     11       2.5282      2.00000
     12       2.9161      2.00000
     13       3.2436      2.00000
     14       3.8516      2.00000
     15       7.7435      2.00000
     16       7.9474      2.00000
     17      12.0117      0.00000
     18      12.3792      0.00000
     19      14.4704      0.00000
     20      16.2124      0.00000
     21      16.3401      0.00000
     22      19.6240      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.4016      2.00000
      2      -7.7698      2.00000
      3      -6.6085      2.00000
      4      -6.2586      2.00000
      5      -1.7786      2.00000
      6      -0.9807      2.00000
      7      -0.2824      2.00000
      8       0.6439      2.00000
      9       0.9344      2.00000
     10       1.0864      2.00000
     11       1.2418      2.00000
     12       3.4026      2.00000
     13       3.6271      2.00000
     14       5.9654      2.00000
     15       6.8594      2.00000
     16       8.6125      2.00000
     17      10.1863      0.00059
     18      14.5356      0.00000
     19      14.9088      0.00000
     20      15.2857      0.00000
     21      17.1922      0.00000
     22      17.6801      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7470      2.00000
      2      -9.3301      2.00000
      3      -5.9944      2.00000
      4      -3.3416      2.00000
      5      -2.0138      2.00000
      6      -0.6461      2.00000
      7      -0.3538      2.00000
      8      -0.1931      2.00000
      9       1.9018      2.00000
     10       2.4722      2.00000
     11       2.9658      2.00000
     12       3.0854      2.00000
     13       3.8336      2.00000
     14       5.7244      2.00000
     15       8.3134      2.00000
     16       8.5935      2.00000
     17       8.9579      2.00000
     18      13.7307      0.00000
     19      14.9697      0.00000
     20      16.1861      0.00000
     21      16.3177      0.00000
     22      16.5318      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9623      2.00000
      2      -8.9415      2.00000
      3      -4.7010      2.00000
      4      -4.4153      2.00000
      5      -3.0134      2.00000
      6      -2.6825      2.00000
      7      -0.8837      2.00000
      8       1.6943      2.00000
      9       2.3304      2.00000
     10       3.5656      2.00000
     11       3.5899      2.00000
     12       3.8287      2.00000
     13       5.5274      2.00000
     14       5.7061      2.00000
     15       6.1105      2.00000
     16       8.0227      2.00000
     17       9.8547      1.79011
     18      12.1795      0.00000
     19      13.7477      0.00000
     20      15.2908      0.00000
     21      16.0410      0.00000
     22      16.2181      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6248      2.00000
      2      -7.3745      2.00000
      3      -6.4613      2.00000
      4      -5.7176      2.00000
      5      -3.1131      2.00000
      6      -2.5784      2.00000
      7      -1.4236      2.00000
      8       1.8932      2.00000
      9       2.0929      2.00000
     10       2.3138      2.00000
     11       2.4108      2.00000
     12       3.3146      2.00000
     13       4.4066      2.00000
     14       4.9373      2.00000
     15       5.8291      2.00000
     16       9.3616      2.00000
     17      10.6027      0.00000
     18      13.3697      0.00000
     19      14.8022      0.00000
     20      15.1040      0.00000
     21      16.2719      0.00000
     22      16.9637      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3439      2.00000
      2      -7.9036      2.00000
      3      -7.3086      2.00000
      4      -4.7990      2.00000
      5      -2.4460      2.00000
      6      -0.5577      2.00000
      7      -0.3520      2.00000
      8      -0.3207      2.00000
      9       0.0021      2.00000
     10       1.2327      2.00000
     11       2.3902      2.00000
     12       3.3131      2.00000
     13       4.2592      2.00000
     14       5.3686      2.00000
     15       6.1975      2.00000
     16       9.8420      1.84819
     17      11.2104      0.00000
     18      14.1004      0.00000
     19      15.5114      0.00000
     20      16.2290      0.00000
     21      16.2892      0.00000
     22      17.3729      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8871      2.00000
      2      -9.1109      2.00000
      3      -5.5669      2.00000
      4      -4.2386      2.00000
      5      -2.1500      2.00000
      6      -0.2581      2.00000
      7      -0.2356      2.00000
      8       0.4455      2.00000
      9       1.2922      2.00000
     10       2.2795      2.00000
     11       2.4367      2.00000
     12       2.5691      2.00000
     13       4.4250      2.00000
     14       6.7696      2.00000
     15       8.2860      2.00000
     16       9.2395      2.00000
     17       9.2816      2.00000
     18      12.2067      0.00000
     19      14.9689      0.00000
     20      14.9970      0.00000
     21      16.4904      0.00000
     22      17.2646      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6701      2.00000
      2      -6.7340      2.00000
      3      -5.3402      2.00000
      4      -3.8019      2.00000
      5      -3.5721      2.00000
      6      -3.3060      2.00000
      7      -2.7179      2.00000
      8       2.0900      2.00000
      9       2.5530      2.00000
     10       3.1460      2.00000
     11       4.7901      2.00000
     12       5.0863      2.00000
     13       5.1686      2.00000
     14       6.4682      2.00000
     15       6.9302      2.00000
     16       7.2536      2.00000
     17       8.4209      2.00000
     18      12.1345      0.00000
     19      13.5134      0.00000
     20      14.6787      0.00000
     21      15.0325      0.00000
     22      15.6731      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2217      2.00000
      2      -7.3037      2.00000
      3      -5.4644      2.00000
      4      -4.6054      2.00000
      5      -3.3754      2.00000
      6      -3.1832      2.00000
      7      -1.5733      2.00000
      8       0.7488      2.00000
      9       1.6453      2.00000
     10       2.9852      2.00000
     11       3.2936      2.00000
     12       3.3636      2.00000
     13       3.7000      2.00000
     14       4.7879      2.00000
     15       5.6987      2.00000
     16       7.1217      2.00000
     17      11.4422      0.00000
     18      15.2815      0.00000
     19      15.7251      0.00000
     20      15.8869      0.00000
     21      16.0683      0.00000
     22      16.9373      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1585      2.00000
      2      -7.5894      2.00000
      3      -5.9094      2.00000
      4      -4.7486      2.00000
      5      -2.2841      2.00000
      6      -1.7318      2.00000
      7      -0.7837      2.00000
      8      -0.3411      2.00000
      9       0.9863      2.00000
     10       1.2243      2.00000
     11       2.6009      2.00000
     12       3.2447      2.00000
     13       3.7255      2.00000
     14       4.6111      2.00000
     15       5.5931      2.00000
     16       8.7036      2.00000
     17      13.2807      0.00000
     18      14.3616      0.00000
     19      14.8935      0.00000
     20      15.7648      0.00000
     21      16.8703      0.00000
     22      17.7538      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6582      2.00000
      2      -6.9173      2.00000
      3      -5.3652      2.00000
      4      -4.8875      2.00000
      5      -3.4796      2.00000
      6      -2.0804      2.00000
      7      -0.0945      2.00000
      8       1.4664      2.00000
      9       1.6942      2.00000
     10       1.8032      2.00000
     11       2.3597      2.00000
     12       3.8223      2.00000
     13       5.5785      2.00000
     14       6.2895      2.00000
     15       8.2700      2.00000
     16       9.3160      2.00000
     17      10.0905      0.03745
     18      11.0681      0.00000
     19      13.2204      0.00000
     20      14.1996      0.00000
     21      16.1945      0.00000
     22      17.3601      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4119      2.00000
      2      -8.6891      2.00000
      3      -6.9930      2.00000
      4      -3.9523      2.00000
      5      -2.7627      2.00000
      6      -1.3342      2.00000
      7      -1.0062      2.00000
      8       0.4399      2.00000
      9       2.7421      2.00000
     10       2.8946      2.00000
     11       3.3152      2.00000
     12       3.6497      2.00000
     13       4.7094      2.00000
     14       6.7925      2.00000
     15       7.0669      2.00000
     16       7.6071      2.00000
     17       9.8601      1.76115
     18      12.8366      0.00000
     19      13.8695      0.00000
     20      15.6448      0.00000
     21      17.0715      0.00000
     22      17.1050      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9281      2.00000
      2      -7.3008      2.00000
      3      -6.7336      2.00000
      4      -6.3873      2.00000
      5      -2.5116      2.00000
      6      -2.4510      2.00000
      7      -0.4796      2.00000
      8       0.1025      2.00000
      9       0.3422      2.00000
     10       1.1584      2.00000
     11       1.5371      2.00000
     12       3.9721      2.00000
     13       4.5251      2.00000
     14       4.9023      2.00000
     15       9.1104      2.00000
     16       9.1233      2.00000
     17      12.4338      0.00000
     18      13.9245      0.00000
     19      14.3551      0.00000
     20      16.7800      0.00000
     21      17.6687      0.00000
     22      17.9837      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0967      2.00000
      2      -7.5959      2.00000
      3      -6.4563      2.00000
      4      -5.2111      2.00000
      5      -4.5872      2.00000
      6      -0.7344      2.00000
      7      -0.3940      2.00000
      8      -0.2238      2.00000
      9       0.0507      2.00000
     10       1.9885      2.00000
     11       2.2891      2.00000
     12       2.6779      2.00000
     13       3.6330      2.00000
     14       3.7705      2.00000
     15      10.0418      0.16392
     16      10.3310      0.00000
     17      13.4861      0.00000
     18      13.8923      0.00000
     19      14.2171      0.00000
     20      16.2033      0.00000
     21      16.4427      0.00000
     22      17.4522      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4865      2.00000
      2      -8.7009      2.00000
      3      -6.6727      2.00000
      4      -4.5819      2.00000
      5      -2.1664      2.00000
      6      -1.8068      2.00000
      7       0.0152      2.00000
      8       1.2701      2.00000
      9       2.2312      2.00000
     10       2.4253      2.00000
     11       2.7952      2.00000
     12       3.4935      2.00000
     13       4.2145      2.00000
     14       4.3297      2.00000
     15       7.8745      2.00000
     16       9.6295      1.99999
     17      11.1061      0.00000
     18      13.8322      0.00000
     19      14.1343      0.00000
     20      14.7073      0.00000
     21      15.5096      0.00000
     22      15.7995      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3523      2.00000
      2      -8.8668      2.00000
      3      -8.2606      2.00000
      4      -5.5083      2.00000
      5      -1.9178      2.00000
      6      -0.5904      2.00000
      7       0.1904      2.00000
      8       1.3312      2.00000
      9       1.6834      2.00000
     10       2.9972      2.00000
     11       3.3373      2.00000
     12       3.6551      2.00000
     13       4.1215      2.00000
     14       6.9362      2.00000
     15       7.0691      2.00000
     16       8.3045      2.00000
     17      10.0047      0.38568
     18      11.1594      0.00000
     19      13.4250      0.00000
     20      16.3981      0.00000
     21      17.3652      0.00000
     22      18.4333      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9992      2.00000
      2      -7.8228      2.00000
      3      -6.8248      2.00000
      4      -5.7710      2.00000
      5      -4.2586      2.00000
      6      -3.8630      2.00000
      7      -1.0702      2.00000
      8      -0.9109      2.00000
      9       1.5690      2.00000
     10       2.7123      2.00000
     11       3.6480      2.00000
     12       3.9649      2.00000
     13       5.4806      2.00000
     14       6.3661      2.00000
     15       8.0049      2.00000
     16      10.5820      0.00000
     17      10.5990      0.00000
     18      13.0944      0.00000
     19      13.6588      0.00000
     20      15.4317      0.00000
     21      15.8824      0.00000
     22      17.5047      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1861      2.00000
      2      -7.6934      2.00000
      3      -7.1743      2.00000
      4      -5.4362      2.00000
      5      -3.9989      2.00000
      6      -3.0060      2.00000
      7      -1.6817      2.00000
      8      -1.4643      2.00000
      9       2.1402      2.00000
     10       2.5607      2.00000
     11       2.8138      2.00000
     12       4.6504      2.00000
     13       4.9350      2.00000
     14       5.1483      2.00000
     15       9.4360      2.00000
     16      10.6334      0.00000
     17      11.1942      0.00000
     18      13.7312      0.00000
     19      14.3367      0.00000
     20      14.4784      0.00000
     21      14.7219      0.00000
     22      17.6722      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4860      2.00000
      2      -8.6962      2.00000
      3      -8.3897      2.00000
      4      -5.3594      2.00000
      5      -1.6300      2.00000
      6      -0.5116      2.00000
      7       1.0004      2.00000
      8       1.3318      2.00000
      9       1.7583      2.00000
     10       2.1778      2.00000
     11       2.4688      2.00000
     12       3.0175      2.00000
     13       4.3392      2.00000
     14       5.3988      2.00000
     15       7.7992      2.00000
     16       9.6423      1.99998
     17      10.1112      0.01760
     18      12.2206      0.00000
     19      15.0401      0.00000
     20      15.0539      0.00000
     21      16.5594      0.00000
     22      16.5787      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1441      2.00000
      2      -7.5586      2.00000
      3      -7.2368      2.00000
      4      -7.0934      2.00000
      5      -1.8348      2.00000
      6      -1.3296      2.00000
      7      -1.0407      2.00000
      8       2.2040      2.00000
      9       2.9233      2.00000
     10       2.9952      2.00000
     11       3.1814      2.00000
     12       4.4849      2.00000
     13       5.6557      2.00000
     14       6.1369      2.00000
     15       6.3674      2.00000
     16       7.1591      2.00000
     17      11.3250      0.00000
     18      12.1369      0.00000
     19      12.4295      0.00000
     20      15.6394      0.00000
     21      15.8240      0.00000
     22      16.3426      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9381      2.00000
      2      -6.1136      2.00000
      3      -6.1000      2.00000
      4      -5.9400      2.00000
      5      -5.3032      2.00000
      6      -3.8137      2.00000
      7      -2.8868      2.00000
      8      -0.4050      2.00000
      9       2.2341      2.00000
     10       3.0739      2.00000
     11       3.5606      2.00000
     12       4.6707      2.00000
     13       5.5467      2.00000
     14       6.2663      2.00000
     15       7.5986      2.00000
     16      11.4021      0.00000
     17      11.8243      0.00000
     18      12.3561      0.00000
     19      13.6944      0.00000
     20      14.2327      0.00000
     21      14.9004      0.00000
     22      16.3179      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5787      2.00000
      2      -7.5004      2.00000
      3      -6.6042      2.00000
      4      -5.8256      2.00000
      5      -3.1740      2.00000
      6      -2.7571      2.00000
      7      -2.6765      2.00000
      8      -1.7293      2.00000
      9       1.0141      2.00000
     10       2.5743      2.00000
     11       3.6874      2.00000
     12       4.7113      2.00000
     13       5.1195      2.00000
     14       5.8031      2.00000
     15       9.2625      2.00000
     16      10.4058      0.00000
     17      11.4196      0.00000
     18      13.5550      0.00000
     19      14.8842      0.00000
     20      15.0189      0.00000
     21      15.7137      0.00000
     22      16.5756      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0784      2.00000
      2      -7.7467      2.00000
      3      -7.4177      2.00000
      4      -7.1066      2.00000
      5      -0.4754      2.00000
      6       0.2921      2.00000
      7       0.3065      2.00000
      8       0.8346      2.00000
      9       0.9929      2.00000
     10       1.1196      2.00000
     11       2.2938      2.00000
     12       3.6039      2.00000
     13       4.5120      2.00000
     14       7.9572      2.00000
     15       8.2366      2.00000
     16       8.8105      2.00000
     17       9.7433      1.99534
     18      11.4962      0.00000
     19      13.9016      0.00000
     20      15.6587      0.00000
     21      15.8675      0.00000
     22      17.9367      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6754      2.00000
      2      -8.3412      2.00000
      3      -5.6487      2.00000
      4      -5.3204      2.00000
      5      -3.3656      2.00000
      6      -2.6656      2.00000
      7       0.0068      2.00000
      8       0.8588      2.00000
      9       2.7776      2.00000
     10       3.0398      2.00000
     11       4.0067      2.00000
     12       4.2950      2.00000
     13       5.3141      2.00000
     14       6.1218      2.00000
     15       6.3352      2.00000
     16       7.5775      2.00000
     17      11.1428      0.00000
     18      12.1300      0.00000
     19      13.9057      0.00000
     20      15.3689      0.00000
     21      15.6306      0.00000
     22      16.2021      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2906      2.00000
      2      -7.0291      2.00000
      3      -6.4262      2.00000
      4      -5.5150      2.00000
      5      -3.7221      2.00000
      6      -2.6100      2.00000
      7      -2.2817      2.00000
      8       1.0355      2.00000
      9       1.2159      2.00000
     10       1.5177      2.00000
     11       1.5245      2.00000
     12       3.8541      2.00000
     13       4.5233      2.00000
     14       5.8048      2.00000
     15       7.9754      2.00000
     16      10.6863      0.00000
     17      11.8332      0.00000
     18      14.4744      0.00000
     19      15.0478      0.00000
     20      15.5209      0.00000
     21      16.5043      0.00000
     22      17.0974      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2328      2.00000
      2      -7.1422      2.00000
      3      -6.9804      2.00000
      4      -4.9616      2.00000
      5      -3.9059      2.00000
      6      -1.2433      2.00000
      7      -1.0750      2.00000
      8      -0.5876      2.00000
      9      -0.3506      2.00000
     10       2.3767      2.00000
     11       2.4635      2.00000
     12       3.1597      2.00000
     13       3.3535      2.00000
     14       4.5110      2.00000
     15       9.5772      2.00000
     16      10.8341      0.00000
     17      13.6364      0.00000
     18      14.0613      0.00000
     19      14.7885      0.00000
     20      15.6528      0.00000
     21      17.2634      0.00000
     22      18.1453      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6863      2.00000
      2      -8.2726      2.00000
      3      -5.9818      2.00000
      4      -5.6629      2.00000
      5      -3.1487      2.00000
      6      -0.3400      2.00000
      7       0.4344      2.00000
      8       1.3832      2.00000
      9       1.5914      2.00000
     10       2.1144      2.00000
     11       2.1570      2.00000
     12       2.3898      2.00000
     13       5.0002      2.00000
     14       5.9617      2.00000
     15       8.5658      2.00000
     16       8.9513      2.00000
     17      12.0380      0.00000
     18      12.4346      0.00000
     19      12.9359      0.00000
     20      15.8170      0.00000
     21      15.8965      0.00000
     22      16.6433      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
  9.491  12.605  -0.000  -0.000  -0.000   0.002   0.001   0.002
 12.605  16.739  -0.001  -0.000  -0.000   0.003   0.002   0.002
 -0.000  -0.001  -3.710   0.000  -0.002   7.263  -0.001   0.003
 -0.000  -0.000   0.000  -3.704  -0.002  -0.001   7.253   0.003
 -0.000  -0.000  -0.002  -0.002  -3.711   0.003   0.003   7.264
  0.002   0.003   7.263  -0.001   0.003 -16.314   0.001  -0.003
  0.001   0.002  -0.001   7.253   0.003   0.001 -16.302  -0.005
  0.002   0.002   0.003   0.003   7.264  -0.003  -0.005 -16.318
 total augmentation occupancy for first ion, spin component:           1
  7.623  -3.349  -0.098  -0.128  -0.282  -0.013  -0.019  -0.042
 -3.349   1.556   0.051   0.082   0.153   0.006   0.009   0.021
 -0.098   0.051   1.736  -0.040   0.112   0.157  -0.009   0.014
 -0.128   0.082  -0.040   1.284   0.087  -0.009   0.075   0.020
 -0.282   0.153   0.112   0.087   1.687   0.014   0.020   0.155
 -0.013   0.006   0.157  -0.009   0.014   0.016  -0.001   0.002
 -0.019   0.009  -0.009   0.075   0.020  -0.001   0.006   0.002
 -0.042   0.021   0.014   0.020   0.155   0.002   0.002   0.016


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


    CHARGE:  cpu time    0.0551: real time    0.0551
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.1266: real time    0.1266
    STRESS:  cpu time    0.2631: real time    0.2631
    FORCOR:  cpu time    0.0276: real time    0.0276
    FORHAR:  cpu time    0.0067: real time    0.0067
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -314.83771  -299.34719  -734.81181    56.25551   -41.38450    99.38013
  Hartree    65.16759    70.40369   -18.55279     7.23549    -7.91287    18.46804
  E(xc)    -120.65326  -120.71729  -122.10360     0.10181    -0.09851     0.34637
  Local    -200.44880  -220.12635   258.05790   -53.31400    45.80270  -106.41036
  n-local   -24.21589   -26.41475   -28.63998    -1.00889    -0.95067     1.61938
  augment    -2.97434    -2.96455    -2.76154    -0.06838     0.01083    -0.05846
  Kinetic   476.41338   489.48921   567.84438    -3.64931    13.62764   -28.05015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.55912     1.31268    30.02245     5.55223     9.09462   -14.70506
  in kB    -357.15066    44.40005  1015.47691   187.79803   307.61557  -497.38259
  external pressure =      234.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.159E+02 -.285E+01 -.772E+01   0.168E+02 0.380E+01 0.809E+01   0.517E+00 0.433E+00 -.643E+00   -.345E-03 0.697E-04 0.881E-04
   0.159E+02 0.285E+01 0.772E+01   -.168E+02 -.380E+01 -.809E+01   -.517E+00 -.433E+00 0.643E+00   0.345E-03 -.697E-04 -.881E-04
   -.159E+02 -.285E+01 -.772E+01   0.168E+02 0.380E+01 0.809E+01   0.517E+00 0.433E+00 -.643E+00   -.345E-03 0.697E-04 0.881E-04
   0.159E+02 0.285E+01 0.772E+01   -.168E+02 -.380E+01 -.809E+01   -.517E+00 -.433E+00 0.643E+00   0.345E-03 -.697E-04 -.881E-04
   -.159E+02 -.285E+01 -.772E+01   0.168E+02 0.380E+01 0.809E+01   0.517E+00 0.433E+00 -.643E+00   -.345E-03 0.697E-04 0.881E-04
   0.159E+02 0.285E+01 0.772E+01   -.168E+02 -.380E+01 -.809E+01   -.517E+00 -.433E+00 0.643E+00   0.345E-03 -.697E-04 -.881E-04
   -.159E+02 -.285E+01 -.772E+01   0.168E+02 0.380E+01 0.809E+01   0.517E+00 0.433E+00 -.643E+00   -.345E-03 0.697E-04 0.881E-04
   0.159E+02 0.285E+01 0.772E+01   -.168E+02 -.380E+01 -.809E+01   -.517E+00 -.433E+00 0.643E+00   0.345E-03 -.697E-04 -.881E-04
 -----------------------------------------------------------------------------------------------
   0.614E-12 -.117E-11 -.336E-11   -.355E-13 -.266E-14 0.000E+00   0.444E-15 -.555E-15 -.333E-15   0.238E-14 0.308E-14 0.324E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.78907     -2.02954     -1.16774         1.351431      1.384424     -0.270347
      2.20178     -2.49863     -0.81401        -1.351431     -1.384424      0.270347
      2.07033     -0.63702      1.17530         1.351431      1.384424     -0.270347
      3.48303     -1.10611      1.52903        -1.351431     -1.384424      0.270347
      1.62277      0.25548     -1.29275         1.351431      1.384424     -0.270347
      3.03548     -0.21361     -0.93902        -1.351431     -1.384424      0.270347
      3.25439     -1.63428     -0.62962         1.351431      1.384424     -0.270347
      4.66709     -2.10337     -0.27589        -1.351431     -1.384424      0.270347
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.54531335 eV

  energy  without entropy=      -66.54077327  energy(sigma->0) =      -66.54304331
 
 d Force = 0.1066772E+00[-0.342E-01, 0.248E+00]  d Energy = 0.1028430E+00 0.383E-02
 d Force = 0.6295830E+00[ 0.170E+01,-0.442E+00]  d Ewald  = 0.6359719E+00-0.639E-02


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


    POTLOK:  cpu time    0.0289: real time    0.0289


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




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


    WAVPRE:  cpu time    0.0064: real time    0.0064
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0220: real time    0.0220
     LOOP+:  cpu time    5.5043: real time    5.5052


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0284: real time    0.0284
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6015: real time    0.6016
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0546: real time    0.0546
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6880: real time    0.6880

 eigenvalue-minimisations  :  1618
 total energy-change (2. order) :-0.1036822E+00  (-0.1651420E+00)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7424776 magnetization 

 Broyden mixing:
  rms(total) = 0.30300E-01    rms(broyden)= 0.30289E-01
  rms(prec ) = 0.57536E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1349.75677930
  -Hartree energ DENC   =      -116.81411981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.13918299
  PAW double counting   =      3152.27195298    -3157.70594438
  entropy T*S    EENTRO =        -0.00506540
  eigenvalues    EBANDS =         5.02956726
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.64899546 eV

  energy without entropy =      -66.64393006  energy(sigma->0) =      -66.64646276


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0287: real time    0.0287
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6436: real time    0.6437
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7340: real time    0.7341

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) :-0.9795639E-03  (-0.3023116E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7423889 magnetization 

 Broyden mixing:
  rms(total) = 0.20419E-01    rms(broyden)= 0.20418E-01
  rms(prec ) = 0.39153E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6321
  1.6321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1349.75677930
  -Hartree energ DENC   =      -116.76155409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.13459485
  PAW double counting   =      3150.30829619    -3155.73907420
  entropy T*S    EENTRO =        -0.00501989
  eigenvalues    EBANDS =         4.97735122
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.64997502 eV

  energy without entropy =      -66.64495513  energy(sigma->0) =      -66.64746508


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0332
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.8000: real time    0.8000
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0742: real time    0.0742
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.9119: real time    0.9119

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.1163985E-02  (-0.3036493E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7425788 magnetization 

 Broyden mixing:
  rms(total) = 0.21726E-02    rms(broyden)= 0.21721E-02
  rms(prec ) = 0.43350E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5776
  1.0353  2.1199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1349.75677930
  -Hartree energ DENC   =      -116.68763137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.12792788
  PAW double counting   =      3140.90060251    -3146.32786375
  entropy T*S    EENTRO =        -0.00495666
  eigenvalues    EBANDS =         4.90767945
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.64881104 eV

  energy without entropy =      -66.64385437  energy(sigma->0) =      -66.64633270


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0392
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.9317: real time    0.9318
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0942: real time    0.0942
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.0701: real time    1.0702

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.3002969E-04  (-0.4492339E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7425791 magnetization 

 Broyden mixing:
  rms(total) = 0.19396E-02    rms(broyden)= 0.19396E-02
  rms(prec ) = 0.23669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4787
  2.2331  1.1014  1.1014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1349.75677930
  -Hartree energ DENC   =      -116.69707456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.12871120
  PAW double counting   =      3140.85158855    -3146.27913969
  entropy T*S    EENTRO =        -0.00496328
  eigenvalues    EBANDS =         4.91660581
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.64884106 eV

  energy without entropy =      -66.64387778  energy(sigma->0) =      -66.64635942


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0341
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.5900: real time    0.5901
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6807: real time    0.6807

 eigenvalue-minimisations  :  1550
 total energy-change (2. order) : 0.1073579E-05  (-0.4404890E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7425729 magnetization 

 Broyden mixing:
  rms(total) = 0.35919E-03    rms(broyden)= 0.35919E-03
  rms(prec ) = 0.56353E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6219
  2.4070  1.9607  1.0600  1.0600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1349.75677930
  -Hartree energ DENC   =      -116.69967828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.12883859
  PAW double counting   =      3139.37326634    -3144.80071889
  entropy T*S    EENTRO =        -0.00496357
  eigenvalues    EBANDS =         4.91898491
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.64883999 eV

  energy without entropy =      -66.64387642  energy(sigma->0) =      -66.64635821


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




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0364
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.4168: real time    0.4171
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4560: real time    0.4564

 eigenvalue-minimisations  :   926
 total energy-change (2. order) : 0.3058933E-06  (-0.5361247E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7425729 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1349.75677930
  -Hartree energ DENC   =      -116.70080251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.12891462
  PAW double counting   =      3139.07576623    -3144.50322575
  entropy T*S    EENTRO =        -0.00496430
  eigenvalues    EBANDS =         4.92004111
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.64883969 eV

  energy without entropy =      -66.64387538  energy(sigma->0) =      -66.64635753


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2665       2 -46.2665       3 -46.2665       4 -46.2665       5 -46.2665
       6 -46.2665       7 -46.2665       8 -46.2665
 
 
 
 E-fermi :  10.0564     XC(G=0): -13.0744     alpha+bet :-16.9267

 Fermi energy:        10.0564247154

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5584      2.00000
      2      -7.3565      2.00000
      3      -5.7862      2.00000
      4      -3.9361      2.00000
      5      -2.8629      2.00000
      6      -1.9749      2.00000
      7      -1.7869      2.00000
      8       0.9194      2.00000
      9       1.4727      2.00000
     10       3.3886      2.00000
     11       3.9983      2.00000
     12       4.7168      2.00000
     13       5.5952      2.00000
     14       6.0835      2.00000
     15       6.2700      2.00000
     16       8.4682      2.00000
     17       8.8841      2.00000
     18      11.0401      0.00000
     19      14.7525      0.00000
     20      15.6947      0.00000
     21      16.0314      0.00000
     22      16.5257      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0354      2.00000
      2      -7.4050      2.00000
      3      -6.5013      2.00000
      4      -4.5153      2.00000
      5      -3.2913      2.00000
      6      -1.3187      2.00000
      7      -0.5660      2.00000
      8      -0.0737      2.00000
      9       1.8336      2.00000
     10       2.1579      2.00000
     11       2.2015      2.00000
     12       2.9185      2.00000
     13       4.4177      2.00000
     14       5.0496      2.00000
     15       5.4925      2.00000
     16       6.1208      2.00000
     17      12.9700      0.00000
     18      14.2585      0.00000
     19      14.3941      0.00000
     20      16.7143      0.00000
     21      17.8803      0.00000
     22      18.7047      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1666      2.00000
      2      -7.2419      2.00000
      3      -5.6977      2.00000
      4      -5.6433      2.00000
      5      -2.9882      2.00000
      6      -0.9000      2.00000
      7      -0.3273      2.00000
      8       0.7480      2.00000
      9       0.7518      2.00000
     10       1.6204      2.00000
     11       2.2308      2.00000
     12       2.2370      2.00000
     13       4.1046      2.00000
     14       4.1242      2.00000
     15       6.7685      2.00000
     16       7.1266      2.00000
     17      12.0523      0.00000
     18      15.7417      0.00000
     19      15.8099      0.00000
     20      16.5823      0.00000
     21      16.6766      0.00000
     22      16.9927      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6052      2.00000
      2      -7.1293      2.00000
      3      -5.9534      2.00000
      4      -3.9887      2.00000
      5      -3.2689      2.00000
      6      -1.4529      2.00000
      7      -1.1349      2.00000
      8       0.8656      2.00000
      9       1.7329      2.00000
     10       2.7379      2.00000
     11       3.4229      2.00000
     12       3.7310      2.00000
     13       4.5459      2.00000
     14       5.7068      2.00000
     15       8.6207      2.00000
     16       8.7953      2.00000
     17       9.0530      2.00000
     18      12.9561      0.00000
     19      13.9958      0.00000
     20      14.5772      0.00000
     21      15.1671      0.00000
     22      16.2961      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6352      2.00000
      2      -9.4707      2.00000
      3      -5.5637      2.00000
      4      -3.9891      2.00000
      5      -2.1265      2.00000
      6      -1.6374      2.00000
      7       0.6031      2.00000
      8       0.7118      2.00000
      9       1.0965      2.00000
     10       2.2935      2.00000
     11       3.3018      2.00000
     12       4.1863      2.00000
     13       4.6263      2.00000
     14       5.5017      2.00000
     15       6.3639      2.00000
     16       9.1939      2.00000
     17      10.5384      0.00000
     18      10.9248      0.00000
     19      13.9131      0.00000
     20      16.2923      0.00000
     21      17.5846      0.00000
     22      17.6825      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0679      2.00000
      2      -8.3129      2.00000
      3      -6.8236      2.00000
      4      -5.0292      2.00000
      5      -3.9824      2.00000
      6      -1.0142      2.00000
      7       0.6123      2.00000
      8       0.8722      2.00000
      9       1.3301      2.00000
     10       2.1277      2.00000
     11       2.5764      2.00000
     12       2.8685      2.00000
     13       3.3386      2.00000
     14       3.8351      2.00000
     15       7.7800      2.00000
     16       8.0302      2.00000
     17      11.9702      0.00000
     18      12.2521      0.00000
     19      14.5286      0.00000
     20      16.4668      0.00000
     21      16.5274      0.00000
     22      19.6638      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3932      2.00000
      2      -7.7580      2.00000
      3      -6.5890      2.00000
      4      -6.2389      2.00000
      5      -1.6945      2.00000
      6      -0.9313      2.00000
      7      -0.2782      2.00000
      8       0.6037      2.00000
      9       0.8483      2.00000
     10       1.0380      2.00000
     11       1.2272      2.00000
     12       3.4470      2.00000
     13       3.6852      2.00000
     14       5.9714      2.00000
     15       6.8491      2.00000
     16       8.6769      2.00000
     17      10.2096      0.03034
     18      14.4270      0.00000
     19      15.0453      0.00000
     20      15.4838      0.00000
     21      17.1689      0.00000
     22      17.6850      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7414      2.00000
      2      -9.3202      2.00000
      3      -5.9739      2.00000
      4      -3.2494      2.00000
      5      -2.0505      2.00000
      6      -0.6717      2.00000
      7      -0.3554      2.00000
      8      -0.1551      2.00000
      9       1.8907      2.00000
     10       2.4479      2.00000
     11       2.9997      2.00000
     12       3.1316      2.00000
     13       3.8068      2.00000
     14       5.6184      2.00000
     15       8.4779      2.00000
     16       8.6364      2.00000
     17       9.0221      2.00000
     18      13.7201      0.00000
     19      14.8506      0.00000
     20      16.1352      0.00000
     21      16.4611      0.00000
     22      16.7927      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9558      2.00000
      2      -8.9326      2.00000
      3      -4.6811      2.00000
      4      -4.3500      2.00000
      5      -3.0783      2.00000
      6      -2.6161      2.00000
      7      -0.8823      2.00000
      8       1.6227      2.00000
      9       2.3676      2.00000
     10       3.5674      2.00000
     11       3.6057      2.00000
     12       3.9287      2.00000
     13       5.4377      2.00000
     14       5.6726      2.00000
     15       6.1346      2.00000
     16       8.0739      2.00000
     17       9.9358      1.91210
     18      12.1975      0.00000
     19      13.6908      0.00000
     20      15.2640      0.00000
     21      16.2294      0.00000
     22      16.3282      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6159      2.00000
      2      -7.3606      2.00000
      3      -6.4509      2.00000
      4      -5.6837      2.00000
      5      -3.0417      2.00000
      6      -2.6272      2.00000
      7      -1.4159      2.00000
      8       1.8937      2.00000
      9       2.1240      2.00000
     10       2.2357      2.00000
     11       2.4751      2.00000
     12       3.3059      2.00000
     13       4.3723      2.00000
     14       4.9553      2.00000
     15       5.8625      2.00000
     16       9.3737      2.00000
     17      10.6141      0.00000
     18      13.3138      0.00000
     19      14.9035      0.00000
     20      15.3515      0.00000
     21      16.2940      0.00000
     22      16.9292      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3342      2.00000
      2      -7.8908      2.00000
      3      -7.2910      2.00000
      4      -4.7615      2.00000
      5      -2.4694      2.00000
      6      -0.4631      2.00000
      7      -0.4268      2.00000
      8      -0.3076      2.00000
      9       0.0059      2.00000
     10       1.3278      2.00000
     11       2.3806      2.00000
     12       3.2119      2.00000
     13       4.2787      2.00000
     14       5.3808      2.00000
     15       6.2429      2.00000
     16       9.8942      1.97825
     17      11.1218      0.00000
     18      14.0496      0.00000
     19      15.5644      0.00000
     20      16.3329      0.00000
     21      16.4918      0.00000
     22      17.2972      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8800      2.00000
      2      -9.1025      2.00000
      3      -5.5378      2.00000
      4      -4.1926      2.00000
      5      -2.2014      2.00000
      6      -0.2543      2.00000
      7      -0.2211      2.00000
      8       0.4823      2.00000
      9       1.2900      2.00000
     10       2.3905      2.00000
     11       2.4197      2.00000
     12       2.6066      2.00000
     13       4.2941      2.00000
     14       6.8235      2.00000
     15       8.3403      2.00000
     16       9.1707      2.00000
     17       9.3276      2.00000
     18      12.2771      0.00000
     19      14.8757      0.00000
     20      14.9311      0.00000
     21      16.4133      0.00000
     22      17.5221      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6646      2.00000
      2      -6.7065      2.00000
      3      -5.3171      2.00000
      4      -3.8298      2.00000
      5      -3.5418      2.00000
      6      -3.2483      2.00000
      7      -2.7399      2.00000
      8       2.0158      2.00000
      9       2.5837      2.00000
     10       3.1752      2.00000
     11       4.8368      2.00000
     12       4.9825      2.00000
     13       5.3908      2.00000
     14       6.5009      2.00000
     15       6.7415      2.00000
     16       7.2382      2.00000
     17       8.6021      2.00000
     18      12.0328      0.00000
     19      13.4651      0.00000
     20      14.6406      0.00000
     21      15.1337      0.00000
     22      15.8753      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2137      2.00000
      2      -7.2889      2.00000
      3      -5.4213      2.00000
      4      -4.5256      2.00000
      5      -3.4624      2.00000
      6      -3.2281      2.00000
      7      -1.4965      2.00000
      8       0.7814      2.00000
      9       1.6676      2.00000
     10       2.9002      2.00000
     11       3.3144      2.00000
     12       3.4466      2.00000
     13       3.7214      2.00000
     14       4.8737      2.00000
     15       5.5443      2.00000
     16       7.0869      2.00000
     17      11.5244      0.00000
     18      15.2483      0.00000
     19      15.7031      0.00000
     20      15.8318      0.00000
     21      16.0109      0.00000
     22      16.9508      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1500      2.00000
      2      -7.5728      2.00000
      3      -5.8760      2.00000
      4      -4.7087      2.00000
      5      -2.3710      2.00000
      6      -1.8182      2.00000
      7      -0.7055      2.00000
      8      -0.2686      2.00000
      9       1.0985      2.00000
     10       1.2642      2.00000
     11       2.6521      2.00000
     12       3.2675      2.00000
     13       3.6364      2.00000
     14       4.4950      2.00000
     15       5.6177      2.00000
     16       8.7172      2.00000
     17      13.3031      0.00000
     18      14.2595      0.00000
     19      14.8786      0.00000
     20      15.7647      0.00000
     21      16.7654      0.00000
     22      17.7056      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6524      2.00000
      2      -6.8929      2.00000
      3      -5.3442      2.00000
      4      -4.8479      2.00000
      5      -3.5089      2.00000
      6      -2.1079      2.00000
      7      -0.0274      2.00000
      8       1.5077      2.00000
      9       1.6556      2.00000
     10       1.8349      2.00000
     11       2.2798      2.00000
     12       4.0012      2.00000
     13       5.6486      2.00000
     14       6.1108      2.00000
     15       8.3377      2.00000
     16       9.3507      2.00000
     17      10.2096      0.03024
     18      10.9171      0.00000
     19      13.1564      0.00000
     20      14.0575      0.00000
     21      16.3333      0.00000
     22      17.5163      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4067      2.00000
      2      -8.6815      2.00000
      3      -6.9714      2.00000
      4      -3.8523      2.00000
      5      -2.8234      2.00000
      6      -1.3494      2.00000
      7      -1.0210      2.00000
      8       0.5261      2.00000
      9       2.7497      2.00000
     10       2.8159      2.00000
     11       3.3377      2.00000
     12       3.7722      2.00000
     13       4.6048      2.00000
     14       6.6960      2.00000
     15       7.1019      2.00000
     16       7.6941      2.00000
     17      10.0365      1.22243
     18      12.6907      0.00000
     19      13.8121      0.00000
     20      15.6723      0.00000
     21      17.1858      0.00000
     22      17.3924      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9194      2.00000
      2      -7.2930      2.00000
      3      -6.7129      2.00000
      4      -6.3676      2.00000
      5      -2.4363      2.00000
      6      -2.4253      2.00000
      7      -0.4758      2.00000
      8       0.0816      2.00000
      9       0.3102      2.00000
     10       1.0849      2.00000
     11       1.5564      2.00000
     12       3.9609      2.00000
     13       4.5654      2.00000
     14       4.9296      2.00000
     15       9.0870      2.00000
     16       9.2034      2.00000
     17      12.4937      0.00000
     18      13.9048      0.00000
     19      14.2184      0.00000
     20      16.9797      0.00000
     21      17.8557      0.00000
     22      18.0274      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0885      2.00000
      2      -7.5837      2.00000
      3      -6.4344      2.00000
      4      -5.2508      2.00000
      5      -4.4702      2.00000
      6      -0.7440      2.00000
      7      -0.4582      2.00000
      8      -0.1783      2.00000
      9       0.0726      2.00000
     10       1.9770      2.00000
     11       2.2622      2.00000
     12       2.5898      2.00000
     13       3.6651      2.00000
     14       3.8539      2.00000
     15      10.0895      0.64005
     16      10.4173      0.00000
     17      13.5345      0.00000
     18      13.7618      0.00000
     19      14.1528      0.00000
     20      16.4710      0.00000
     21      16.5259      0.00000
     22      17.4318      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4813      2.00000
      2      -8.6931      2.00000
      3      -6.6510      2.00000
      4      -4.5272      2.00000
      5      -2.1384      2.00000
      6      -1.8461      2.00000
      7      -0.0130      2.00000
      8       1.2861      2.00000
      9       2.2901      2.00000
     10       2.5091      2.00000
     11       2.7660      2.00000
     12       3.4581      2.00000
     13       4.1487      2.00000
     14       4.3489      2.00000
     15       7.8942      2.00000
     16       9.7024      2.00000
     17      11.2190      0.00000
     18      13.8122      0.00000
     19      14.0352      0.00000
     20      14.6130      0.00000
     21      15.6791      0.00000
     22      15.9215      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3466      2.00000
      2      -8.8549      2.00000
      3      -8.2502      2.00000
      4      -5.4803      2.00000
      5      -1.9577      2.00000
      6      -0.5002      2.00000
      7       0.2347      2.00000
      8       1.3476      2.00000
      9       1.7320      2.00000
     10       2.9830      2.00000
     11       3.2409      2.00000
     12       3.6584      2.00000
     13       4.1146      2.00000
     14       6.9778      2.00000
     15       6.9858      2.00000
     16       8.3520      2.00000
     17      10.1563      0.15800
     18      11.1241      0.00000
     19      13.3591      0.00000
     20      16.2838      0.00000
     21      17.3415      0.00000
     22      18.6855      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9850      2.00000
      2      -7.8120      2.00000
      3      -6.8260      2.00000
      4      -5.7237      2.00000
      5      -4.1812      2.00000
      6      -3.9179      2.00000
      7      -1.0643      2.00000
      8      -0.9156      2.00000
      9       1.6155      2.00000
     10       2.6311      2.00000
     11       3.6197      2.00000
     12       4.0003      2.00000
     13       5.5127      2.00000
     14       6.3893      2.00000
     15       8.0045      2.00000
     16      10.5443      0.00000
     17      10.7157      0.00000
     18      13.1181      0.00000
     19      13.5162      0.00000
     20      15.6404      0.00000
     21      15.9618      0.00000
     22      17.4561      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1756      2.00000
      2      -7.6789      2.00000
      3      -7.1690      2.00000
      4      -5.3992      2.00000
      5      -3.9263      2.00000
      6      -3.0405      2.00000
      7      -1.7003      2.00000
      8      -1.4584      2.00000
      9       2.0624      2.00000
     10       2.6084      2.00000
     11       2.8554      2.00000
     12       4.5764      2.00000
     13       5.0071      2.00000
     14       5.1403      2.00000
     15       9.4852      2.00000
     16      10.6453      0.00000
     17      11.2854      0.00000
     18      13.6674      0.00000
     19      14.2203      0.00000
     20      14.5472      0.00000
     21      14.9437      0.00000
     22      17.6238      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4805      2.00000
      2      -8.6842      2.00000
      3      -8.3785      2.00000
      4      -5.3332      2.00000
      5      -1.6491      2.00000
      6      -0.4141      2.00000
      7       1.0258      2.00000
      8       1.3193      2.00000
      9       1.8071      2.00000
     10       2.0830      2.00000
     11       2.5057      2.00000
     12       3.0704      2.00000
     13       4.2608      2.00000
     14       5.3445      2.00000
     15       7.8238      2.00000
     16       9.7597      1.99997
     17      10.2110      0.02876
     18      12.1218      0.00000
     19      14.9809      0.00000
     20      14.9952      0.00000
     21      16.7110      0.00000
     22      16.7174      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1360      2.00000
      2      -7.5475      2.00000
      3      -7.2273      2.00000
      4      -7.0786      2.00000
      5      -1.7589      2.00000
      6      -1.3349      2.00000
      7      -1.0509      2.00000
      8       2.2400      2.00000
      9       2.8366      2.00000
     10       3.0168      2.00000
     11       3.2504      2.00000
     12       4.6047      2.00000
     13       5.4891      2.00000
     14       6.1386      2.00000
     15       6.3723      2.00000
     16       7.1621      2.00000
     17      11.3463      0.00000
     18      12.1813      0.00000
     19      12.4340      0.00000
     20      15.5654      0.00000
     21      15.8261      0.00000
     22      16.4484      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9273      2.00000
      2      -6.0895      2.00000
      3      -6.0671      2.00000
      4      -6.0050      2.00000
      5      -5.1639      2.00000
      6      -3.8553      2.00000
      7      -2.9095      2.00000
      8      -0.3942      2.00000
      9       2.2843      2.00000
     10       2.9924      2.00000
     11       3.6024      2.00000
     12       4.6732      2.00000
     13       5.6526      2.00000
     14       6.1434      2.00000
     15       7.6154      2.00000
     16      11.4901      0.00000
     17      11.8123      0.00000
     18      12.2831      0.00000
     19      13.7098      0.00000
     20      14.4051      0.00000
     21      14.9342      0.00000
     22      16.2864      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5696      2.00000
      2      -7.4831      2.00000
      3      -6.5797      2.00000
      4      -5.8011      2.00000
      5      -3.2168      2.00000
      6      -2.7027      2.00000
      7      -2.6831      2.00000
      8      -1.7292      2.00000
      9       1.0673      2.00000
     10       2.6159      2.00000
     11       3.5969      2.00000
     12       4.7581      2.00000
     13       5.0837      2.00000
     14       5.8287      2.00000
     15       9.3161      2.00000
     16      10.3516      0.00003
     17      11.4850      0.00000
     18      13.4700      0.00000
     19      14.8815      0.00000
     20      14.9544      0.00000
     21      15.8154      0.00000
     22      16.5154      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0698      2.00000
      2      -7.7359      2.00000
      3      -7.4004      2.00000
      4      -7.0974      2.00000
      5      -0.5553      2.00000
      6       0.2653      2.00000
      7       0.4041      2.00000
      8       0.9473      2.00000
      9       1.0117      2.00000
     10       1.1685      2.00000
     11       2.3958      2.00000
     12       3.4928      2.00000
     13       4.3955      2.00000
     14       8.0489      2.00000
     15       8.2700      2.00000
     16       8.7211      2.00000
     17       9.7923      1.99981
     18      11.4639      0.00000
     19      13.8460      0.00000
     20      15.5736      0.00000
     21      15.9224      0.00000
     22      17.8827      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6692      2.00000
      2      -8.3347      2.00000
      3      -5.6052      2.00000
      4      -5.2962      2.00000
      5      -3.4079      2.00000
      6      -2.6016      2.00000
      7       0.0240      2.00000
      8       0.7851      2.00000
      9       2.8066      2.00000
     10       3.0443      2.00000
     11       4.0072      2.00000
     12       4.4563      2.00000
     13       5.3441      2.00000
     14       5.9523      2.00000
     15       6.2978      2.00000
     16       7.6546      2.00000
     17      11.2456      0.00000
     18      12.0125      0.00000
     19      13.9633      0.00000
     20      15.4674      0.00000
     21      15.7913      0.00000
     22      16.1676      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2816      2.00000
      2      -7.0168      2.00000
      3      -6.4194      2.00000
      4      -5.4774      2.00000
      5      -3.6495      2.00000
      6      -2.6505      2.00000
      7      -2.2750      2.00000
      8       1.0438      2.00000
      9       1.2401      2.00000
     10       1.4524      2.00000
     11       1.5238      2.00000
     12       3.8874      2.00000
     13       4.5323      2.00000
     14       5.7878      2.00000
     15       8.0183      2.00000
     16      10.6210      0.00000
     17      11.9316      0.00000
     18      14.3981      0.00000
     19      15.0565      0.00000
     20      15.6293      0.00000
     21      16.5875      0.00000
     22      17.2263      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2241      2.00000
      2      -7.1232      2.00000
      3      -6.9674      2.00000
      4      -4.8731      2.00000
      5      -3.9926      2.00000
      6      -1.2203      2.00000
      7      -0.9879      2.00000
      8      -0.5848      2.00000
      9      -0.3686      2.00000
     10       2.3600      2.00000
     11       2.4926      2.00000
     12       3.0690      2.00000
     13       3.3728      2.00000
     14       4.5422      2.00000
     15       9.6440      2.00000
     16      10.8868      0.00000
     17      13.5259      0.00000
     18      14.0031      0.00000
     19      14.7252      0.00000
     20      15.6615      0.00000
     21      17.2131      0.00000
     22      18.4362      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6798      2.00000
      2      -8.2660      2.00000
      3      -5.9530      2.00000
      4      -5.6213      2.00000
      5      -3.1965      2.00000
      6      -0.3084      2.00000
      7       0.4688      2.00000
      8       1.3625      2.00000
      9       1.5810      2.00000
     10       2.0903      2.00000
     11       2.2896      2.00000
     12       2.4254      2.00000
     13       4.8689      2.00000
     14       6.0120      2.00000
     15       8.5848      2.00000
     16       9.0008      2.00000
     17      11.9232      0.00000
     18      12.4314      0.00000
     19      13.0204      0.00000
     20      15.7535      0.00000
     21      15.8101      0.00000
     22      16.8310      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
  9.491  12.604  -0.000  -0.000   0.000   0.001   0.001   0.001
 12.604  16.738  -0.000  -0.000   0.000   0.001   0.001   0.001
 -0.000  -0.000  -3.710   0.001  -0.001   7.262  -0.001   0.002
 -0.000  -0.000   0.001  -3.703  -0.002  -0.001   7.253   0.003
  0.000   0.000  -0.001  -0.002  -3.710   0.002   0.003   7.263
  0.001   0.001   7.262  -0.001   0.002 -16.314   0.001  -0.001
  0.001   0.001  -0.001   7.253   0.003   0.001 -16.302  -0.005
  0.001   0.001   0.002   0.003   7.263  -0.001  -0.005 -16.317
 total augmentation occupancy for first ion, spin component:           1
  7.598  -3.336  -0.058  -0.117  -0.247  -0.007  -0.017  -0.037
 -3.336   1.549   0.031   0.074   0.135   0.003   0.009   0.019
 -0.058   0.031   1.739  -0.046   0.094   0.157  -0.010   0.011
 -0.117   0.074  -0.046   1.282   0.087  -0.010   0.075   0.020
 -0.247   0.135   0.094   0.087   1.679   0.011   0.020   0.153
 -0.007   0.003   0.157  -0.010   0.011   0.016  -0.001   0.001
 -0.017   0.009  -0.010   0.075   0.020  -0.001   0.006   0.002
 -0.037   0.019   0.011   0.020   0.153   0.001   0.002   0.016


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


    CHARGE:  cpu time    0.0543: real time    0.0544
    FORLOC:  cpu time    0.0025: real time    0.0025
    FORNL :  cpu time    0.1569: real time    0.1569
    STRESS:  cpu time    0.2708: real time    0.2708
    FORCOR:  cpu time    0.0335: real time    0.0336
    FORHAR:  cpu time    0.0074: real time    0.0074
    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   110.98991   110.98991   110.98991
  Ewald    -319.57925  -296.57580  -733.60351    43.79181   -45.86988    98.81166
  Hartree    64.47257    70.61197   -18.38422     5.49060    -8.61129    18.41546
  E(xc)    -120.63205  -120.67707  -122.06483     0.06628    -0.11258     0.34306
  Local    -196.21232  -222.75485   257.05045   -41.49526    50.17579  -106.07404
  n-local   -24.24726   -26.38479   -28.61561    -1.08800    -0.97004     1.63973
  augment    -2.95760    -2.95927    -2.75872    -0.05061     0.01614    -0.05569
  Kinetic   476.52506   488.72948   567.76346    -2.09100    14.24187   -28.13493
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.64095     0.97957    30.37693     4.62381     8.87002   -15.05475
  in kB    -393.74236    33.13294  1027.46684   156.39533   300.01892  -509.21047
  external pressure =      222.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.142E+02 -.873E+00 -.710E+01   0.147E+02 0.137E+01 0.739E+01   0.277E+00 0.209E+00 -.550E+00   -.166E-03 -.135E-03 -.663E-04
   0.142E+02 0.873E+00 0.710E+01   -.147E+02 -.137E+01 -.739E+01   -.277E+00 -.209E+00 0.550E+00   0.166E-03 0.135E-03 0.663E-04
   -.142E+02 -.873E+00 -.710E+01   0.147E+02 0.137E+01 0.739E+01   0.277E+00 0.209E+00 -.550E+00   -.166E-03 -.135E-03 -.663E-04
   0.142E+02 0.873E+00 0.710E+01   -.147E+02 -.137E+01 -.739E+01   -.277E+00 -.209E+00 0.550E+00   0.166E-03 0.135E-03 0.663E-04
   -.142E+02 -.873E+00 -.710E+01   0.147E+02 0.137E+01 0.739E+01   0.277E+00 0.209E+00 -.550E+00   -.166E-03 -.135E-03 -.663E-04
   0.142E+02 0.873E+00 0.710E+01   -.147E+02 -.137E+01 -.739E+01   -.277E+00 -.209E+00 0.550E+00   0.166E-03 0.135E-03 0.663E-04
   -.142E+02 -.873E+00 -.710E+01   0.147E+02 0.137E+01 0.739E+01   0.277E+00 0.209E+00 -.550E+00   -.166E-03 -.135E-03 -.663E-04
   0.142E+02 0.873E+00 0.710E+01   -.147E+02 -.137E+01 -.739E+01   -.277E+00 -.209E+00 0.550E+00   0.166E-03 0.135E-03 0.663E-04
 -----------------------------------------------------------------------------------------------
   0.918E-12 -.121E-11 -.741E-12   0.249E-13 0.555E-14 -.178E-14   0.167E-15 -.194E-15 0.111E-15   -.330E-15 0.111E-14 -.145E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79522     -2.02375     -1.16984         0.726500      0.707834     -0.255863
      2.19563     -2.50442     -0.81191        -0.726500     -0.707834      0.255863
      2.07647     -0.63123      1.17321         0.726500      0.707834     -0.255863
      3.47689     -1.11190      1.53113        -0.726500     -0.707834      0.255863
      1.62892      0.26127     -1.29485         0.726500      0.707834     -0.255863
      3.02933     -0.21940     -0.93692        -0.726500     -0.707834      0.255863
      3.26053     -1.62849     -0.63172         0.726500      0.707834     -0.255863
      4.66095     -2.10916     -0.27379        -0.726500     -0.707834      0.255863
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.64883969 eV

  energy  without entropy=      -66.64387538  energy(sigma->0) =      -66.64635753
 
 d Force = 0.1039110E+00[ 0.728E-01, 0.135E+00]  d Energy = 0.1035263E+00 0.385E-03
 d Force = 0.7626281E+00[ 0.661E+00, 0.865E+00]  d Ewald  = 0.7618635E+00 0.765E-03


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


    POTLOK:  cpu time    0.0299: real time    0.0299


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.103526  1 .order   -0.103911   -0.135051   -0.072771
  (g-gl).g = 0.718E-01      g.g   = 0.147E+01  gl.gl    = 0.172E+01
 g(Force)  = 0.147E+01   g(Stress)= 0.000E+00 ortho     = 0.218E+00
 gamma     =   0.04167
 trial     =   0.09114
 opt step  =   0.20743  (harmonic =   0.19762) maximal distance =0.01397968
 next E    =   -66.694470   (d E  =  -0.14916)


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


    WAVPRE:  cpu time    0.0064: real time    0.0064
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0241: real time    0.0241
     LOOP+:  cpu time    5.1339: real time    5.1350


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0292: real time    0.0292
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7285: real time    0.7289
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0706: real time    0.0706
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8324: real time    0.8327

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.4561998E-01  (-0.2661624E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7414601 magnetization 

 Broyden mixing:
  rms(total) = 0.38060E-01    rms(broyden)= 0.38046E-01
  rms(prec ) = 0.72954E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.44067324
  -Hartree energ DENC   =      -116.51452659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11299341
  PAW double counting   =      3139.00550631    -3144.43295066
  entropy T*S    EENTRO =        -0.00471214
  eigenvalues    EBANDS =         5.38769274
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.69445998 eV

  energy without entropy =      -66.68974783  energy(sigma->0) =      -66.69210390


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0399
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.8798: real time    0.8798
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0747: real time    0.0747
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.9994: real time    0.9994

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.1484598E-02  (-0.4771950E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7414704 magnetization 

 Broyden mixing:
  rms(total) = 0.25429E-01    rms(broyden)= 0.25428E-01
  rms(prec ) = 0.49149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6287
  1.6287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.44067324
  -Hartree energ DENC   =      -116.47134013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10902615
  PAW double counting   =      3138.30861299    -3143.73290226
  entropy T*S    EENTRO =        -0.00466375
  eigenvalues    EBANDS =         5.34378546
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.69594457 eV

  energy without entropy =      -66.69128082  energy(sigma->0) =      -66.69361270


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0409
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.7336: real time    0.7339
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0502: real time    0.0502
    MIXING:  cpu time    0.0009: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8294: real time    0.8297

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) : 0.1840577E-02  (-0.4728142E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7416269 magnetization 

 Broyden mixing:
  rms(total) = 0.26760E-02    rms(broyden)= 0.26754E-02
  rms(prec ) = 0.53034E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5750
  1.0343  2.1157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.44067324
  -Hartree energ DENC   =      -116.42197752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10412546
  PAW double counting   =      3128.54207498    -3133.96366474
  entropy T*S    EENTRO =        -0.00461830
  eigenvalues    EBANDS =         5.29841917
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.69410400 eV

  energy without entropy =      -66.68948569  energy(sigma->0) =      -66.69179485


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0290: real time    0.0290
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5809: real time    0.5809
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0488: real time    0.0488
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6623: real time    0.6624

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.4802818E-04  (-0.6926129E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7416158 magnetization 

 Broyden mixing:
  rms(total) = 0.23786E-02    rms(broyden)= 0.23785E-02
  rms(prec ) = 0.29310E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4398
  2.2000  1.0597  1.0597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.44067324
  -Hartree energ DENC   =      -116.43031041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10484343
  PAW double counting   =      3128.47081030    -3133.89260422
  entropy T*S    EENTRO =        -0.00462238
  eigenvalues    EBANDS =         5.30619429
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.69415202 eV

  energy without entropy =      -66.68952965  energy(sigma->0) =      -66.69184084


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




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5764: real time    0.5764
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0501: real time    0.0501
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.6592: real time    0.6592

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) : 0.1156631E-05  (-0.6617037E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7416086 magnetization 

 Broyden mixing:
  rms(total) = 0.53151E-03    rms(broyden)= 0.53150E-03
  rms(prec ) = 0.75897E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6202
  2.3981  1.9667  1.0580  1.0580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.44067324
  -Hartree energ DENC   =      -116.43375728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10504107
  PAW double counting   =      3126.98202093    -3132.40369490
  entropy T*S    EENTRO =        -0.00462291
  eigenvalues    EBANDS =         5.30932526
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.69415087 eV

  energy without entropy =      -66.68952795  energy(sigma->0) =      -66.69183941


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




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0306: real time    0.0307
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.4734: real time    0.4750
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5071: real time    0.5086

 eigenvalue-minimisations  :   962
 total energy-change (2. order) : 0.3914270E-06  (-0.6210603E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7416086 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.44067324
  -Hartree energ DENC   =      -116.43488928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10511279
  PAW double counting   =      3126.54518144    -3131.96682985
  entropy T*S    EENTRO =        -0.00462329
  eigenvalues    EBANDS =         5.31036075
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.69415048 eV

  energy without entropy =      -66.68952719  energy(sigma->0) =      -66.69183883


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2592       2 -46.2592       3 -46.2592       4 -46.2592       5 -46.2592
       6 -46.2592       7 -46.2592       8 -46.2592
 
 
 
 E-fermi :  10.1762     XC(G=0): -13.0749     alpha+bet :-16.9267

 Fermi energy:        10.1761503401

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5539      2.00000
      2      -7.3374      2.00000
      3      -5.7756      2.00000
      4      -3.8849      2.00000
      5      -2.8951      2.00000
      6      -1.9744      2.00000
      7      -1.7338      2.00000
      8       0.8418      2.00000
      9       1.4935      2.00000
     10       3.4432      2.00000
     11       3.8865      2.00000
     12       4.9251      2.00000
     13       5.6199      2.00000
     14       5.8901      2.00000
     15       6.3843      2.00000
     16       8.5059      2.00000
     17       9.1012      2.00000
     18      10.8310      0.00000
     19      14.6776      0.00000
     20      15.6911      0.00000
     21      16.0167      0.00000
     22      16.6548      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0279      2.00000
      2      -7.3893      2.00000
      3      -6.4791      2.00000
      4      -4.5276      2.00000
      5      -3.2096      2.00000
      6      -1.3813      2.00000
      7      -0.6209      2.00000
      8       0.0086      2.00000
      9       1.8572      2.00000
     10       2.0856      2.00000
     11       2.2586      2.00000
     12       3.0888      2.00000
     13       4.2688      2.00000
     14       5.0156      2.00000
     15       5.5476      2.00000
     16       6.1220      2.00000
     17      13.0716      0.00000
     18      14.2401      0.00000
     19      14.2470      0.00000
     20      16.6916      0.00000
     21      17.9929      0.00000
     22      18.5128      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1595      2.00000
      2      -7.2250      2.00000
      3      -5.6749      2.00000
      4      -5.6235      2.00000
      5      -2.9681      2.00000
      6      -0.9208      2.00000
      7      -0.4320      2.00000
      8       0.7604      2.00000
      9       0.8834      2.00000
     10       1.7334      2.00000
     11       2.1161      2.00000
     12       2.3505      2.00000
     13       4.0074      2.00000
     14       4.0887      2.00000
     15       6.8166      2.00000
     16       7.1305      2.00000
     17      12.1375      0.00000
     18      15.5967      0.00000
     19      15.7655      0.00000
     20      16.5302      0.00000
     21      16.6420      0.00000
     22      17.1782      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6008      2.00000
      2      -7.1091      2.00000
      3      -5.9390      2.00000
      4      -3.9369      2.00000
      5      -3.2920      2.00000
      6      -1.4824      2.00000
      7      -1.0604      2.00000
      8       0.7698      2.00000
      9       1.7681      2.00000
     10       2.7891      2.00000
     11       3.3214      2.00000
     12       3.7732      2.00000
     13       4.7820      2.00000
     14       5.4832      2.00000
     15       8.7112      2.00000
     16       8.9967      2.00000
     17       9.0935      2.00000
     18      12.8295      0.00000
     19      13.8153      0.00000
     20      14.4992      0.00000
     21      15.3013      0.00000
     22      16.5632      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6305      2.00000
      2      -9.4624      2.00000
      3      -5.5528      2.00000
      4      -3.9140      2.00000
      5      -2.1931      2.00000
      6      -1.5554      2.00000
      7       0.5843      2.00000
      8       0.6405      2.00000
      9       1.1314      2.00000
     10       2.3293      2.00000
     11       3.2454      2.00000
     12       4.2375      2.00000
     13       4.6157      2.00000
     14       5.5221      2.00000
     15       6.4138      2.00000
     16       9.2637      2.00000
     17      10.6823      0.00000
     18      10.8417      0.00000
     19      13.8419      0.00000
     20      16.3864      0.00000
     21      17.6309      0.00000
     22      17.6464      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0597      2.00000
      2      -8.3015      2.00000
      3      -6.8040      2.00000
      4      -5.0859      2.00000
      5      -3.8271      2.00000
      6      -1.0486      2.00000
      7       0.5186      2.00000
      8       0.9355      2.00000
      9       1.3414      2.00000
     10       1.9938      2.00000
     11       2.6432      2.00000
     12       2.8254      2.00000
     13       3.4851      2.00000
     14       3.8131      2.00000
     15       7.8197      2.00000
     16       8.1307      2.00000
     17      11.9211      0.00000
     18      12.0938      0.00000
     19      14.6062      0.00000
     20      16.6136      0.00000
     21      16.9268      0.00000
     22      19.6035      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3857      2.00000
      2      -7.7492      2.00000
      3      -6.5694      2.00000
      4      -6.2211      2.00000
      5      -1.5833      2.00000
      6      -0.8757      2.00000
      7      -0.2762      2.00000
      8       0.5615      2.00000
      9       0.7361      2.00000
     10       0.9609      2.00000
     11       1.1835      2.00000
     12       3.5290      2.00000
     13       3.7792      2.00000
     14       5.9758      2.00000
     15       6.8261      2.00000
     16       8.7533      2.00000
     17      10.2474      0.31354
     18      14.2916      0.00000
     19      15.1965      0.00000
     20      15.7199      0.00000
     21      17.1398      0.00000
     22      17.6953      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7371      2.00000
      2      -9.3114      2.00000
      3      -5.9542      2.00000
      4      -3.1609      2.00000
      5      -2.0792      2.00000
      6      -0.6985      2.00000
      7      -0.3669      2.00000
      8      -0.1206      2.00000
      9       1.8738      2.00000
     10       2.4324      2.00000
     11       3.0533      2.00000
     12       3.0746      2.00000
     13       3.8931      2.00000
     14       5.4849      2.00000
     15       8.6861      2.00000
     16       8.6865      2.00000
     17       9.0984      2.00000
     18      13.7080      0.00000
     19      14.7001      0.00000
     20      16.0288      0.00000
     21      16.6318      0.00000
     22      17.1625      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9500      2.00000
      2      -8.9253      2.00000
      3      -4.6726      2.00000
      4      -4.2792      2.00000
      5      -3.1588      2.00000
      6      -2.5173      2.00000
      7      -0.8901      2.00000
      8       1.5265      2.00000
      9       2.4214      2.00000
     10       3.5653      2.00000
     11       3.6410      2.00000
     12       3.9959      2.00000
     13       5.3852      2.00000
     14       5.6211      2.00000
     15       6.1650      2.00000
     16       8.1333      2.00000
     17      10.0471      1.93204
     18      12.2248      0.00000
     19      13.6161      0.00000
     20      15.2302      0.00000
     21      16.3851      0.00000
     22      16.4472      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6074      2.00000
      2      -7.3489      2.00000
      3      -6.4468      2.00000
      4      -5.6488      2.00000
      5      -2.9446      2.00000
      6      -2.6908      2.00000
      7      -1.4134      2.00000
      8       1.9057      2.00000
      9       2.1314      2.00000
     10       2.1540      2.00000
     11       2.5611      2.00000
     12       3.2949      2.00000
     13       4.2222      2.00000
     14       5.0952      2.00000
     15       5.9005      2.00000
     16       9.3522      2.00000
     17      10.6633      0.00000
     18      13.2438      0.00000
     19      15.0139      0.00000
     20      15.6598      0.00000
     21      16.3229      0.00000
     22      16.8827      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3257      2.00000
      2      -7.8792      2.00000
      3      -7.2728      2.00000
      4      -4.7286      2.00000
      5      -2.4981      2.00000
      6      -0.5331      2.00000
      7      -0.3419      2.00000
      8      -0.2809      2.00000
      9       0.0056      2.00000
     10       1.4633      2.00000
     11       2.3425      2.00000
     12       3.0789      2.00000
     13       4.3304      2.00000
     14       5.3930      2.00000
     15       6.2959      2.00000
     16       9.9503      1.99860
     17      11.0116      0.00000
     18      13.9919      0.00000
     19      15.6067      0.00000
     20      16.4715      0.00000
     21      16.7229      0.00000
     22      17.2025      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8736      2.00000
      2      -9.0957      2.00000
      3      -5.5078      2.00000
      4      -4.1495      2.00000
      5      -2.2668      2.00000
      6      -0.2944      2.00000
      7      -0.1619      2.00000
      8       0.5220      2.00000
      9       1.2789      2.00000
     10       2.3429      2.00000
     11       2.5946      2.00000
     12       2.6755      2.00000
     13       4.1293      2.00000
     14       6.8794      2.00000
     15       8.4050      2.00000
     16       9.0941      2.00000
     17       9.3797      2.00000
     18      12.3694      0.00000
     19      14.7217      0.00000
     20      14.8814      0.00000
     21      16.3111      0.00000
     22      17.8149      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6597      2.00000
      2      -6.6800      2.00000
      3      -5.2983      2.00000
      4      -3.8657      2.00000
      5      -3.5871      2.00000
      6      -3.0939      2.00000
      7      -2.7680      2.00000
      8       1.9158      2.00000
      9       2.6321      2.00000
     10       3.2229      2.00000
     11       4.8513      2.00000
     12       4.8912      2.00000
     13       5.6704      2.00000
     14       6.4775      2.00000
     15       6.5376      2.00000
     16       7.2496      2.00000
     17       8.8323      2.00000
     18      11.9075      0.00000
     19      13.4057      0.00000
     20      14.5839      0.00000
     21      15.2412      0.00000
     22      16.0449      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2061      2.00000
      2      -7.2759      2.00000
      3      -5.3781      2.00000
      4      -4.4336      2.00000
      5      -3.5737      2.00000
      6      -3.2835      2.00000
      7      -1.3967      2.00000
      8       0.8304      2.00000
      9       1.7054      2.00000
     10       2.7865      2.00000
     11       3.3372      2.00000
     12       3.5298      2.00000
     13       3.7451      2.00000
     14       4.9650      2.00000
     15       5.3830      2.00000
     16       7.0344      2.00000
     17      11.6338      0.00000
     18      15.1922      0.00000
     19      15.6799      0.00000
     20      15.7540      0.00000
     21      15.9392      0.00000
     22      17.0902      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1422      2.00000
      2      -7.5556      2.00000
      3      -5.8432      2.00000
      4      -4.6701      2.00000
      5      -2.4816      2.00000
      6      -1.9280      2.00000
      7      -0.5984      2.00000
      8      -0.1666      2.00000
      9       1.2400      2.00000
     10       1.3001      2.00000
     11       2.7147      2.00000
     12       3.2934      2.00000
     13       3.5325      2.00000
     14       4.3417      2.00000
     15       5.6453      2.00000
     16       8.7270      2.00000
     17      13.3254      0.00000
     18      14.1321      0.00000
     19      14.8605      0.00000
     20      15.7744      0.00000
     21      16.6349      0.00000
     22      17.6446      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6472      2.00000
      2      -6.8695      2.00000
      3      -5.3267      2.00000
      4      -4.8064      2.00000
      5      -3.5485      2.00000
      6      -2.1475      2.00000
      7       0.0628      2.00000
      8       1.5720      2.00000
      9       1.6023      2.00000
     10       1.8855      2.00000
     11       2.1738      2.00000
     12       4.2298      2.00000
     13       5.7353      2.00000
     14       5.8799      2.00000
     15       8.4202      2.00000
     16       9.3890      2.00000
     17      10.3669      0.00697
     18      10.7279      0.00000
     19      13.0756      0.00000
     20      13.8790      0.00000
     21      16.4864      0.00000
     22      17.6711      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4029      2.00000
      2      -8.6759      2.00000
      3      -6.9499      2.00000
      4      -3.7492      2.00000
      5      -2.8872      2.00000
      6      -1.3754      2.00000
      7      -1.0335      2.00000
      8       0.6287      2.00000
      9       2.7217      2.00000
     10       2.7590      2.00000
     11       3.3740      2.00000
     12       3.8378      2.00000
     13       4.5661      2.00000
     14       6.5720      2.00000
     15       7.1424      2.00000
     16       7.8009      2.00000
     17      10.2629      0.21967
     18      12.5085      0.00000
     19      13.7369      0.00000
     20      15.7011      0.00000
     21      17.3086      0.00000
     22      17.7510      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9117      2.00000
      2      -7.2900      2.00000
      3      -6.6918      2.00000
      4      -6.3510      2.00000
      5      -2.3945      2.00000
      6      -2.3367      2.00000
      7      -0.4741      2.00000
      8       0.0601      2.00000
      9       0.2589      2.00000
     10       0.9888      2.00000
     11       1.5575      2.00000
     12       3.9500      2.00000
     13       4.6338      2.00000
     14       4.9841      2.00000
     15       9.0451      2.00000
     16       9.3005      2.00000
     17      12.5803      0.00000
     18      13.8801      0.00000
     19      14.0473      0.00000
     20      17.1858      0.00000
     21      18.0353      0.00000
     22      18.0935      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0818      2.00000
      2      -7.5721      2.00000
      3      -6.4121      2.00000
      4      -5.3199      2.00000
      5      -4.3049      2.00000
      6      -0.7654      2.00000
      7      -0.5424      2.00000
      8      -0.1324      2.00000
      9       0.0949      2.00000
     10       1.9603      2.00000
     11       2.2381      2.00000
     12       2.4497      2.00000
     13       3.7169      2.00000
     14       3.9959      2.00000
     15      10.1424      1.36669
     16      10.5210      0.00000
     17      13.5984      0.00000
     18      13.5989      0.00000
     19      14.0744      0.00000
     20      16.6130      0.00000
     21      16.7490      0.00000
     22      17.4715      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4776      2.00000
      2      -8.6867      2.00000
      3      -6.6317      2.00000
      4      -4.4692      2.00000
      5      -2.1067      2.00000
      6      -1.8966      2.00000
      7      -0.0404      2.00000
      8       1.3151      2.00000
      9       2.3212      2.00000
     10       2.5826      2.00000
     11       2.7244      2.00000
     12       3.4393      2.00000
     13       4.0983      2.00000
     14       4.3894      2.00000
     15       7.9106      2.00000
     16       9.7903      2.00000
     17      11.3683      0.00000
     18      13.7915      0.00000
     19      13.9108      0.00000
     20      14.4941      0.00000
     21      15.8762      0.00000
     22      16.0458      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3428      2.00000
      2      -8.8433      2.00000
      3      -8.2415      2.00000
      4      -5.4549      2.00000
      5      -2.0116      2.00000
      6      -0.3839      2.00000
      7       0.3013      2.00000
      8       1.3421      2.00000
      9       1.7721      2.00000
     10       2.9564      2.00000
     11       3.1132      2.00000
     12       3.6938      2.00000
     13       4.1327      2.00000
     14       6.8760      2.00000
     15       7.0227      2.00000
     16       8.4024      2.00000
     17      10.3540      0.01191
     18      11.0844      0.00000
     19      13.2822      0.00000
     20      16.1306      0.00000
     21      17.3035      0.00000
     22      18.9847      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9705      2.00000
      2      -7.8028      2.00000
      3      -6.8373      2.00000
      4      -5.6733      2.00000
      5      -4.0755      2.00000
      6      -3.9867      2.00000
      7      -1.0600      2.00000
      8      -0.9303      2.00000
      9       1.6795      2.00000
     10       2.5227      2.00000
     11       3.5394      2.00000
     12       4.0579      2.00000
     13       5.6043      2.00000
     14       6.4134      2.00000
     15       7.9960      2.00000
     16      10.4997      0.00000
     17      10.8586      0.00000
     18      13.1554      0.00000
     19      13.3386      0.00000
     20      15.8648      0.00000
     21      16.0440      0.00000
     22      17.3924      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1669      2.00000
      2      -7.6642      2.00000
      3      -7.1712      2.00000
      4      -5.3613      2.00000
      5      -3.8276      2.00000
      6      -3.0854      2.00000
      7      -1.7308      2.00000
      8      -1.4540      2.00000
      9       1.9591      2.00000
     10       2.6777      2.00000
     11       2.9159      2.00000
     12       4.3706      2.00000
     13       5.1251      2.00000
     14       5.2162      2.00000
     15       9.5414      2.00000
     16      10.6642      0.00000
     17      11.3900      0.00000
     18      13.5862      0.00000
     19      14.0803      0.00000
     20      14.6189      0.00000
     21      15.2115      0.00000
     22      17.5594      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4770      2.00000
      2      -8.6733      2.00000
      3      -8.3680      2.00000
      4      -5.3098      2.00000
      5      -1.6783      2.00000
      6      -0.2877      2.00000
      7       1.0705      2.00000
      8       1.2630      2.00000
      9       1.8583      2.00000
     10       1.9581      2.00000
     11       2.5959      2.00000
     12       3.1135      2.00000
     13       4.1901      2.00000
     14       5.2699      2.00000
     15       7.8475      2.00000
     16       9.9147      1.99978
     17      10.3328      0.02670
     18      11.9975      0.00000
     19      14.9071      0.00000
     20      14.9171      0.00000
     21      16.8696      0.00000
     22      16.8940      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1284      2.00000
      2      -7.5390      2.00000
      3      -7.2210      2.00000
      4      -7.0664      2.00000
      5      -1.6584      2.00000
      6      -1.3489      2.00000
      7      -1.0720      2.00000
      8       2.2978      2.00000
      9       2.7205      2.00000
     10       3.0582      2.00000
     11       3.3198      2.00000
     12       4.7684      2.00000
     13       5.2796      2.00000
     14       6.1338      2.00000
     15       6.3697      2.00000
     16       7.1560      2.00000
     17      11.3825      0.00000
     18      12.2411      0.00000
     19      12.4441      0.00000
     20      15.4549      0.00000
     21      15.8325      0.00000
     22      16.5565      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9167      2.00000
      2      -6.0865      2.00000
      3      -6.0670      2.00000
      4      -6.0349      2.00000
      5      -4.9903      2.00000
      6      -3.9068      2.00000
      7      -2.9398      2.00000
      8      -0.3843      2.00000
      9       2.3538      2.00000
     10       2.8828      2.00000
     11       3.6640      2.00000
     12       4.6734      2.00000
     13       5.5657      2.00000
     14       6.2190      2.00000
     15       7.6311      2.00000
     16      11.5412      0.00000
     17      11.7989      0.00000
     18      12.2480      0.00000
     19      13.7240      0.00000
     20      14.5895      0.00000
     21      14.9678      0.00000
     22      16.2484      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5630      2.00000
      2      -7.4650      2.00000
      3      -6.5562      2.00000
      4      -5.7781      2.00000
      5      -3.2731      2.00000
      6      -2.7388      2.00000
      7      -2.5869      2.00000
      8      -1.7321      2.00000
      9       1.1422      2.00000
     10       2.6783      2.00000
     11       3.4756      2.00000
     12       4.6203      2.00000
     13       5.2367      2.00000
     14       5.8566      2.00000
     15       9.3787      2.00000
     16      10.2849      0.12409
     17      11.5523      0.00000
     18      13.3621      0.00000
     19      14.8583      0.00000
     20      14.8858      0.00000
     21      15.9267      0.00000
     22      16.4385      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0620      2.00000
      2      -7.7275      2.00000
      3      -7.3830      2.00000
      4      -7.0912      2.00000
      5      -0.6671      2.00000
      6       0.1972      2.00000
      7       0.5428      2.00000
      8       1.0280      2.00000
      9       1.0911      2.00000
     10       1.2690      2.00000
     11       2.5319      2.00000
     12       3.3455      2.00000
     13       4.2412      2.00000
     14       8.1467      2.00000
     15       8.3054      2.00000
     16       8.6235      2.00000
     17       9.8322      2.00000
     18      11.4418      0.00000
     19      13.7733      0.00000
     20      15.4676      0.00000
     21      15.9968      0.00000
     22      17.8118      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6639      2.00000
      2      -8.3309      2.00000
      3      -5.5603      2.00000
      4      -5.2793      2.00000
      5      -3.4607      2.00000
      6      -2.5085      2.00000
      7       0.0327      2.00000
      8       0.6873      2.00000
      9       2.8529      2.00000
     10       3.0653      2.00000
     11       4.0031      2.00000
     12       4.6361      2.00000
     13       5.3539      2.00000
     14       5.7907      2.00000
     15       6.2420      2.00000
     16       7.7482      2.00000
     17      11.3833      0.00000
     18      11.8660      0.00000
     19      14.0379      0.00000
     20      15.5695      0.00000
     21      15.9141      0.00000
     22      16.1213      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2730      2.00000
      2      -7.0081      2.00000
      3      -6.4211      2.00000
      4      -5.4384      2.00000
      5      -3.5495      2.00000
      6      -2.7034      2.00000
      7      -2.2704      2.00000
      8       1.0615      2.00000
      9       1.2640      2.00000
     10       1.3564      2.00000
     11       1.5282      2.00000
     12       3.9406      2.00000
     13       4.4720      2.00000
     14       5.8468      2.00000
     15       8.0675      2.00000
     16      10.5167      0.00000
     17      12.0742      0.00000
     18      14.3008      0.00000
     19      15.0684      0.00000
     20      15.7121      0.00000
     21      16.6766      0.00000
     22      17.4373      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2170      2.00000
      2      -7.1034      2.00000
      3      -6.9558      2.00000
      4      -4.7719      2.00000
      5      -4.1019      2.00000
      6      -1.1842      2.00000
      7      -0.8768      2.00000
      8      -0.5858      2.00000
      9      -0.4058      2.00000
     10       2.3155      2.00000
     11       2.5385      2.00000
     12       2.9488      2.00000
     13       3.4048      2.00000
     14       4.6074      2.00000
     15       9.7233      2.00000
     16      10.9427      0.00000
     17      13.3871      0.00000
     18      13.9281      0.00000
     19      14.6514      0.00000
     20      15.6556      0.00000
     21      17.1604      0.00000
     22      18.7959      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6743      2.00000
      2      -8.2616      2.00000
      3      -5.9230      2.00000
      4      -5.5799      2.00000
      5      -3.2575      2.00000
      6      -0.2584      2.00000
      7       0.5007      2.00000
      8       1.3293      2.00000
      9       1.5090      2.00000
     10       2.0752      2.00000
     11       2.4561      2.00000
     12       2.5327      2.00000
     13       4.6990      2.00000
     14       6.0723      2.00000
     15       8.5970      2.00000
     16       9.0577      2.00000
     17      11.7795      0.00000
     18      12.4360      0.00000
     19      13.1304      0.00000
     20      15.6673      0.00000
     21      15.7046      0.00000
     22      17.0415      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
  9.490  12.603   0.000  -0.000   0.000  -0.000   0.001   0.000
 12.603  16.737   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -3.710   0.001  -0.001   7.262  -0.001   0.001
 -0.000  -0.000   0.001  -3.703  -0.002  -0.001   7.253   0.003
  0.000   0.000  -0.001  -0.002  -3.710   0.001   0.003   7.263
 -0.000  -0.000   7.262  -0.001   0.001 -16.314   0.002   0.000
  0.001   0.001  -0.001   7.253   0.003   0.002 -16.302  -0.005
  0.000   0.000   0.001   0.003   7.263   0.000  -0.005 -16.316
 total augmentation occupancy for first ion, spin component:           1
  7.575  -3.323  -0.009  -0.104  -0.206  -0.000  -0.015  -0.031
 -3.323   1.543   0.006   0.065   0.115  -0.000   0.008   0.016
 -0.009   0.006   1.744  -0.053   0.072   0.158  -0.011   0.008
 -0.104   0.065  -0.053   1.280   0.088  -0.011   0.075   0.020
 -0.206   0.115   0.072   0.088   1.669   0.008   0.020   0.152
 -0.000  -0.000   0.158  -0.011   0.008   0.016  -0.001   0.001
 -0.015   0.008  -0.011   0.075   0.020  -0.001   0.006   0.002
 -0.031   0.016   0.008   0.020   0.152   0.001   0.002   0.015


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


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.0032: real time    0.0032
    FORNL :  cpu time    0.1611: real time    0.1611
    STRESS:  cpu time    0.3743: real time    0.3743
    FORCOR:  cpu time    0.0390: real time    0.0390
    FORHAR:  cpu time    0.0094: real time    0.0094
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -325.52588  -292.98272  -731.93385    27.76463   -51.46176    98.26161
  Hartree    63.61346    70.89081   -18.06983     3.19503    -9.49363    18.35639
  E(xc)    -120.61699  -120.63792  -122.02726     0.01972    -0.12994     0.33934
  Local    -190.80232  -226.05621   255.45980   -26.12671    55.68232  -105.75687
  n-local   -24.28349   -26.34072   -28.60779    -1.19754    -0.97824     1.66921
  augment    -2.93978    -2.95601    -2.75618    -0.02863     0.02227    -0.05296
  Kinetic   476.80015   487.86896   567.77308    -0.02001    14.81626   -28.23314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.76494     0.77608    30.82788     3.60649     8.45730   -15.41642
  in kB    -431.76026    26.25007  1042.71949   121.98560   286.05900  -521.44360
  external pressure =      212.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.122E+02 0.159E+01 -.633E+01   0.122E+02 -.163E+01 0.656E+01   -.599E-02 -.719E-01 -.414E+00   -.215E-03 -.152E-03 -.934E-04
   0.122E+02 -.159E+01 0.633E+01   -.122E+02 0.163E+01 -.656E+01   0.599E-02 0.719E-01 0.414E+00   0.215E-03 0.152E-03 0.934E-04
   -.122E+02 0.159E+01 -.633E+01   0.122E+02 -.163E+01 0.656E+01   -.599E-02 -.719E-01 -.414E+00   -.215E-03 -.152E-03 -.934E-04
   0.122E+02 -.159E+01 0.633E+01   -.122E+02 0.163E+01 -.656E+01   0.599E-02 0.719E-01 0.414E+00   0.215E-03 0.152E-03 0.934E-04
   -.122E+02 0.159E+01 -.633E+01   0.122E+02 -.163E+01 0.656E+01   -.599E-02 -.719E-01 -.414E+00   -.215E-03 -.152E-03 -.934E-04
   0.122E+02 -.159E+01 0.633E+01   -.122E+02 0.163E+01 -.656E+01   0.599E-02 0.719E-01 0.414E+00   0.215E-03 0.152E-03 0.934E-04
   -.122E+02 0.159E+01 -.633E+01   0.122E+02 -.163E+01 0.656E+01   -.599E-02 -.719E-01 -.414E+00   -.215E-03 -.152E-03 -.934E-04
   0.122E+02 -.159E+01 0.633E+01   -.122E+02 0.163E+01 -.656E+01   0.599E-02 0.719E-01 0.414E+00   0.215E-03 0.152E-03 0.934E-04
 -----------------------------------------------------------------------------------------------
   -.221E-12 -.267E-12 -.213E-11   0.231E-13 0.178E-14 0.266E-14   -.781E-17 0.000E+00 0.222E-15   0.601E-14 0.637E-17 -.846E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80305     -2.01636     -1.17252         0.025673     -0.114874     -0.193345
      2.18780     -2.51180     -0.80923        -0.025673      0.114874      0.193345
      2.08431     -0.62384      1.17053         0.025673     -0.114874     -0.193345
      3.46905     -1.11928      1.53381        -0.025673      0.114874      0.193345
      1.63675      0.26865     -1.29752         0.025673     -0.114874     -0.193345
      3.02150     -0.22679     -0.93424        -0.025673      0.114874      0.193345
      3.26837     -1.62111     -0.63439         0.025673     -0.114874     -0.193345
      4.65311     -2.11655     -0.27111        -0.025673      0.114874      0.193345
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.69415048 eV

  energy  without entropy=      -66.68952719  energy(sigma->0) =      -66.69183883
 
 d Force = 0.4591182E-01[-0.104E-02, 0.929E-01]  d Energy = 0.4531079E-01 0.601E-03
 d Force = 0.6854796E+00[ 0.528E+00, 0.843E+00]  d Ewald  = 0.6838939E+00 0.159E-02


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


    POTLOK:  cpu time    0.0400: real time    0.0400


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




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


    WAVPRE:  cpu time    0.0088: real time    0.0088
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0315: real time    0.0315
     LOOP+:  cpu time    5.2284: real time    5.2306


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0385
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.7305: real time    0.7305
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0730: real time    0.0730
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8471: real time    0.8471

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) :-0.2130259E-02  (-0.2576933E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7417257 magnetization 

 Broyden mixing:
  rms(total) = 0.21687E-02    rms(broyden)= 0.21662E-02
  rms(prec ) = 0.39094E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.42462405
  -Hartree energ DENC   =      -116.44135755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10547450
  PAW double counting   =      3126.46196774    -3131.88359861
  entropy T*S    EENTRO =        -0.00413407
  eigenvalues    EBANDS =         5.29778071
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.69628113 eV

  energy without entropy =      -66.69214705  energy(sigma->0) =      -66.69421409


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0404
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.7426: real time    0.7453
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0524: real time    0.0524
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.8401: real time    0.8429

 eigenvalue-minimisations  :  1862
 total energy-change (2. order) :-0.1002298E-04  (-0.1570935E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7417259 magnetization 

 Broyden mixing:
  rms(total) = 0.14845E-02    rms(broyden)= 0.14843E-02
  rms(prec ) = 0.25537E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0748
  2.0748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.42462405
  -Hartree energ DENC   =      -116.44553464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10582304
  PAW double counting   =      3126.61482202    -3132.03657407
  entropy T*S    EENTRO =        -0.00413517
  eigenvalues    EBANDS =         5.30172152
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.69629115 eV

  energy without entropy =      -66.69215598  energy(sigma->0) =      -66.69422357


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0297: real time    0.0297
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6061: real time    0.6061
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6933: real time    0.6933

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2500166E-05  (-0.9752260E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7417153 magnetization 

 Broyden mixing:
  rms(total) = 0.24981E-03    rms(broyden)= 0.24977E-03
  rms(prec ) = 0.47851E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5769
  1.0449  2.1088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.42462405
  -Hartree energ DENC   =      -116.45057337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10624229
  PAW double counting   =      3126.84865895    -3132.27057853
  entropy T*S    EENTRO =        -0.00413644
  eigenvalues    EBANDS =         5.30651229
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.69628865 eV

  energy without entropy =      -66.69215221  energy(sigma->0) =      -66.69422043


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.4419: real time    0.4419
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4735: real time    0.4735

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.6267874E-07  (-0.1022387E-06)
 number of electron      32.0000000 magnetization 
 augmentation part        0.7417153 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.42462405
  -Hartree energ DENC   =      -116.44973794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10617497
  PAW double counting   =      3126.84667196    -3132.26855777
  entropy T*S    EENTRO =        -0.00413595
  eigenvalues    EBANDS =         5.30570999
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.69628859 eV

  energy without entropy =      -66.69215264  energy(sigma->0) =      -66.69422061


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2589       2 -46.2589       3 -46.2589       4 -46.2589       5 -46.2589
       6 -46.2589       7 -46.2589       8 -46.2589
 
 
 
 E-fermi :  10.1749     XC(G=0): -13.0749     alpha+bet :-16.9267

 Fermi energy:        10.1749472011

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5539      2.00000
      2      -7.3374      2.00000
      3      -5.7754      2.00000
      4      -3.8854      2.00000
      5      -2.8966      2.00000
      6      -1.9725      2.00000
      7      -1.7325      2.00000
      8       0.8400      2.00000
      9       1.4889      2.00000
     10       3.4444      2.00000
     11       3.8875      2.00000
     12       4.9192      2.00000
     13       5.6252      2.00000
     14       5.8945      2.00000
     15       6.3935      2.00000
     16       8.5029      2.00000
     17       9.1003      2.00000
     18      10.8175      0.00000
     19      14.6776      0.00000
     20      15.6763      0.00000
     21      16.0332      0.00000
     22      16.6549      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0279      2.00000
      2      -7.3893      2.00000
      3      -6.4791      2.00000
      4      -4.5274      2.00000
      5      -3.2087      2.00000
      6      -1.3829      2.00000
      7      -0.6233      2.00000
      8       0.0103      2.00000
      9       1.8579      2.00000
     10       2.0837      2.00000
     11       2.2603      2.00000
     12       3.0847      2.00000
     13       4.2727      2.00000
     14       5.0122      2.00000
     15       5.5494      2.00000
     16       6.1166      2.00000
     17      13.0795      0.00000
     18      14.2378      0.00000
     19      14.2634      0.00000
     20      16.6893      0.00000
     21      17.9844      0.00000
     22      18.5152      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1594      2.00000
      2      -7.2251      2.00000
      3      -5.6748      2.00000
      4      -5.6232      2.00000
      5      -2.9702      2.00000
      6      -0.9196      2.00000
      7      -0.4305      2.00000
      8       0.7600      2.00000
      9       0.8813      2.00000
     10       1.7317      2.00000
     11       2.1186      2.00000
     12       2.3522      2.00000
     13       4.0045      2.00000
     14       4.0846      2.00000
     15       6.8196      2.00000
     16       7.1266      2.00000
     17      12.1482      0.00000
     18      15.5887      0.00000
     19      15.7759      0.00000
     20      16.5247      0.00000
     21      16.6426      0.00000
     22      17.1789      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6008      2.00000
      2      -7.1091      2.00000
      3      -5.9389      2.00000
      4      -3.9369      2.00000
      5      -3.2936      2.00000
      6      -1.4808      2.00000
      7      -1.0615      2.00000
      8       0.7697      2.00000
      9       1.7694      2.00000
     10       2.7849      2.00000
     11       3.3229      2.00000
     12       3.7769      2.00000
     13       4.7818      2.00000
     14       5.4817      2.00000
     15       8.7260      2.00000
     16       8.9962      2.00000
     17       9.0907      2.00000
     18      12.8205      0.00000
     19      13.7851      0.00000
     20      14.4987      0.00000
     21      15.3021      0.00000
     22      16.5620      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6305      2.00000
      2      -9.4624      2.00000
      3      -5.5526      2.00000
      4      -3.9150      2.00000
      5      -2.1900      2.00000
      6      -1.5537      2.00000
      7       0.5824      2.00000
      8       0.6366      2.00000
      9       1.1279      2.00000
     10       2.3255      2.00000
     11       3.2463      2.00000
     12       4.2390      2.00000
     13       4.6184      2.00000
     14       5.5255      2.00000
     15       6.4219      2.00000
     16       9.2647      2.00000
     17      10.6809      0.00000
     18      10.8297      0.00000
     19      13.8448      0.00000
     20      16.3799      0.00000
     21      17.6292      0.00000
     22      17.6383      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0598      2.00000
      2      -8.3015      2.00000
      3      -6.8040      2.00000
      4      -5.0853      2.00000
      5      -3.8281      2.00000
      6      -1.0465      2.00000
      7       0.5178      2.00000
      8       0.9316      2.00000
      9       1.3433      2.00000
     10       1.9917      2.00000
     11       2.6436      2.00000
     12       2.8286      2.00000
     13       3.4852      2.00000
     14       3.8074      2.00000
     15       7.8120      2.00000
     16       8.1326      2.00000
     17      11.9370      0.00000
     18      12.0931      0.00000
     19      14.6119      0.00000
     20      16.6147      0.00000
     21      16.9228      0.00000
     22      19.6082      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3856      2.00000
      2      -7.7492      2.00000
      3      -6.5694      2.00000
      4      -6.2210      2.00000
      5      -1.5850      2.00000
      6      -0.8790      2.00000
      7      -0.2753      2.00000
      8       0.5641      2.00000
      9       0.7369      2.00000
     10       0.9635      2.00000
     11       1.1857      2.00000
     12       3.5261      2.00000
     13       3.7741      2.00000
     14       5.9728      2.00000
     15       6.8181      2.00000
     16       8.7566      2.00000
     17      10.2616      0.22058
     18      14.2872      0.00000
     19      15.1972      0.00000
     20      15.7198      0.00000
     21      17.1454      0.00000
     22      17.6937      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7370      2.00000
      2      -9.3114      2.00000
      3      -5.9542      2.00000
      4      -3.1596      2.00000
      5      -2.0808      2.00000
      6      -0.6996      2.00000
      7      -0.3650      2.00000
      8      -0.1233      2.00000
      9       1.8756      2.00000
     10       2.4345      2.00000
     11       3.0497      2.00000
     12       3.0726      2.00000
     13       3.8941      2.00000
     14       5.4882      2.00000
     15       8.6836      2.00000
     16       8.6866      2.00000
     17       9.1090      2.00000
     18      13.6996      0.00000
     19      14.6764      0.00000
     20      16.0270      0.00000
     21      16.6364      0.00000
     22      17.1597      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9499      2.00000
      2      -8.9254      2.00000
      3      -4.6724      2.00000
      4      -4.2802      2.00000
      5      -3.1561      2.00000
      6      -2.5177      2.00000
      7      -0.8923      2.00000
      8       1.5251      2.00000
      9       2.4169      2.00000
     10       3.5681      2.00000
     11       3.6426      2.00000
     12       3.9923      2.00000
     13       5.3883      2.00000
     14       5.6264      2.00000
     15       6.1660      2.00000
     16       8.1410      2.00000
     17      10.0398      1.94409
     18      12.2199      0.00000
     19      13.6040      0.00000
     20      15.2325      0.00000
     21      16.3833      0.00000
     22      16.4476      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6073      2.00000
      2      -7.3489      2.00000
      3      -6.4468      2.00000
      4      -5.6489      2.00000
      5      -2.9452      2.00000
      6      -2.6888      2.00000
      7      -1.4161      2.00000
      8       1.9078      2.00000
      9       2.1309      2.00000
     10       2.1548      2.00000
     11       2.5615      2.00000
     12       3.2904      2.00000
     13       4.2254      2.00000
     14       5.0890      2.00000
     15       5.9004      2.00000
     16       9.3443      2.00000
     17      10.6747      0.00000
     18      13.2485      0.00000
     19      15.0146      0.00000
     20      15.6600      0.00000
     21      16.3232      0.00000
     22      16.8816      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3257      2.00000
      2      -7.8791      2.00000
      3      -7.2729      2.00000
      4      -4.7276      2.00000
      5      -2.5014      2.00000
      6      -0.5314      2.00000
      7      -0.3431      2.00000
      8      -0.2795      2.00000
      9       0.0065      2.00000
     10       1.4610      2.00000
     11       2.3461      2.00000
     12       3.0790      2.00000
     13       4.3231      2.00000
     14       5.3924      2.00000
     15       6.2937      2.00000
     16       9.9473      1.99871
     17      11.0184      0.00000
     18      14.0000      0.00000
     19      15.6176      0.00000
     20      16.4731      0.00000
     21      16.7221      0.00000
     22      17.2021      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8736      2.00000
      2      -9.0957      2.00000
      3      -5.5079      2.00000
      4      -4.1492      2.00000
      5      -2.2652      2.00000
      6      -0.2960      2.00000
      7      -0.1655      2.00000
      8       0.5223      2.00000
      9       1.2841      2.00000
     10       2.3375      2.00000
     11       2.5908      2.00000
     12       2.6766      2.00000
     13       4.1322      2.00000
     14       6.8897      2.00000
     15       8.4113      2.00000
     16       9.0824      2.00000
     17       9.3828      2.00000
     18      12.3640      0.00000
     19      14.7064      0.00000
     20      14.8864      0.00000
     21      16.3017      0.00000
     22      17.8116      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6597      2.00000
      2      -6.6798      2.00000
      3      -5.2983      2.00000
      4      -3.8676      2.00000
      5      -3.5865      2.00000
      6      -3.0949      2.00000
      7      -2.7664      2.00000
      8       1.9152      2.00000
      9       2.6272      2.00000
     10       3.2241      2.00000
     11       4.8542      2.00000
     12       4.8964      2.00000
     13       5.6660      2.00000
     14       6.4818      2.00000
     15       6.5448      2.00000
     16       7.2468      2.00000
     17       8.8291      2.00000
     18      11.8984      0.00000
     19      13.4061      0.00000
     20      14.5670      0.00000
     21      15.2409      0.00000
     22      16.0512      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2060      2.00000
      2      -7.2759      2.00000
      3      -5.3773      2.00000
      4      -4.4349      2.00000
      5      -3.5705      2.00000
      6      -3.2864      2.00000
      7      -1.3969      2.00000
      8       0.8274      2.00000
      9       1.7070      2.00000
     10       2.7860      2.00000
     11       3.3386      2.00000
     12       3.5306      2.00000
     13       3.7457      2.00000
     14       4.9668      2.00000
     15       5.3761      2.00000
     16       7.0306      2.00000
     17      11.6425      0.00000
     18      15.2043      0.00000
     19      15.6764      0.00000
     20      15.7541      0.00000
     21      15.9374      0.00000
     22      17.0862      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1422      2.00000
      2      -7.5557      2.00000
      3      -5.8431      2.00000
      4      -4.6694      2.00000
      5      -2.4819      2.00000
      6      -1.9296      2.00000
      7      -0.5987      2.00000
      8      -0.1669      2.00000
      9       1.2392      2.00000
     10       1.3024      2.00000
     11       2.7148      2.00000
     12       3.2946      2.00000
     13       3.5272      2.00000
     14       4.3411      2.00000
     15       5.6467      2.00000
     16       8.7223      2.00000
     17      13.3362      0.00000
     18      14.1332      0.00000
     19      14.8728      0.00000
     20      15.7683      0.00000
     21      16.6293      0.00000
     22      17.6458      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6472      2.00000
      2      -6.8694      2.00000
      3      -5.3265      2.00000
      4      -4.8066      2.00000
      5      -3.5500      2.00000
      6      -2.1461      2.00000
      7       0.0627      2.00000
      8       1.5680      2.00000
      9       1.6038      2.00000
     10       1.8866      2.00000
     11       2.1727      2.00000
     12       4.2276      2.00000
     13       5.7420      2.00000
     14       5.8806      2.00000
     15       8.4326      2.00000
     16       9.3870      2.00000
     17      10.3656      0.00702
     18      10.7178      0.00000
     19      13.0761      0.00000
     20      13.8527      0.00000
     21      16.4861      0.00000
     22      17.6703      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4028      2.00000
      2      -8.6757      2.00000
      3      -6.9499      2.00000
      4      -3.7489      2.00000
      5      -2.8875      2.00000
      6      -1.3772      2.00000
      7      -1.0342      2.00000
      8       0.6308      2.00000
      9       2.7178      2.00000
     10       2.7581      2.00000
     11       3.3795      2.00000
     12       3.8338      2.00000
     13       4.5692      2.00000
     14       6.5760      2.00000
     15       7.1396      2.00000
     16       7.8059      2.00000
     17      10.2579      0.24099
     18      12.4998      0.00000
     19      13.7459      0.00000
     20      15.6909      0.00000
     21      17.3075      0.00000
     22      17.7464      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9117      2.00000
      2      -7.2898      2.00000
      3      -6.6919      2.00000
      4      -6.3509      2.00000
      5      -2.3931      2.00000
      6      -2.3366      2.00000
      7      -0.4732      2.00000
      8       0.0580      2.00000
      9       0.2563      2.00000
     10       0.9877      2.00000
     11       1.5554      2.00000
     12       3.9472      2.00000
     13       4.6364      2.00000
     14       4.9858      2.00000
     15       9.0386      2.00000
     16       9.3000      2.00000
     17      12.5911      0.00000
     18      13.8934      0.00000
     19      14.0490      0.00000
     20      17.1829      0.00000
     21      18.0336      0.00000
     22      18.0980      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0816      2.00000
      2      -7.5721      2.00000
      3      -6.4121      2.00000
      4      -5.3192      2.00000
      5      -4.3061      2.00000
      6      -0.7677      2.00000
      7      -0.5424      2.00000
      8      -0.1307      2.00000
      9       0.0953      2.00000
     10       1.9602      2.00000
     11       2.2352      2.00000
     12       2.4475      2.00000
     13       3.7177      2.00000
     14       3.9972      2.00000
     15      10.1308      1.46716
     16      10.5265      0.00000
     17      13.5906      0.00000
     18      13.6070      0.00000
     19      14.0958      0.00000
     20      16.6102      0.00000
     21      16.7565      0.00000
     22      17.4642      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4774      2.00000
      2      -8.6866      2.00000
      3      -6.6316      2.00000
      4      -4.4686      2.00000
      5      -2.1090      2.00000
      6      -1.9000      2.00000
      7      -0.0385      2.00000
      8       1.3164      2.00000
      9       2.3231      2.00000
     10       2.5851      2.00000
     11       2.7269      2.00000
     12       3.4398      2.00000
     13       4.0943      2.00000
     14       4.3866      2.00000
     15       7.9189      2.00000
     16       9.7857      2.00000
     17      11.3666      0.00000
     18      13.7730      0.00000
     19      13.9182      0.00000
     20      14.4892      0.00000
     21      15.8763      0.00000
     22      16.0450      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3428      2.00000
      2      -8.8434      2.00000
      3      -8.2413      2.00000
      4      -5.4549      2.00000
      5      -2.0099      2.00000
      6      -0.3841      2.00000
      7       0.2984      2.00000
      8       1.3391      2.00000
      9       1.7701      2.00000
     10       2.9555      2.00000
     11       3.1121      2.00000
     12       3.6958      2.00000
     13       4.1377      2.00000
     14       6.8774      2.00000
     15       7.0272      2.00000
     16       8.3979      2.00000
     17      10.3529      0.01186
     18      11.0936      0.00000
     19      13.2726      0.00000
     20      16.1241      0.00000
     21      17.3065      0.00000
     22      18.9803      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9706      2.00000
      2      -7.8028      2.00000
      3      -6.8371      2.00000
      4      -5.6738      2.00000
      5      -4.0761      2.00000
      6      -3.9846      2.00000
      7      -1.0591      2.00000
      8      -0.9326      2.00000
      9       1.6769      2.00000
     10       2.5222      2.00000
     11       3.5356      2.00000
     12       4.0599      2.00000
     13       5.6078      2.00000
     14       6.4034      2.00000
     15       7.9898      2.00000
     16      10.5182      0.00000
     17      10.8618      0.00000
     18      13.1676      0.00000
     19      13.3354      0.00000
     20      15.8685      0.00000
     21      16.0439      0.00000
     22      17.3930      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1668      2.00000
      2      -7.6643      2.00000
      3      -7.1711      2.00000
      4      -5.3603      2.00000
      5      -3.8282      2.00000
      6      -3.0883      2.00000
      7      -1.7292      2.00000
      8      -1.4533      2.00000
      9       1.9590      2.00000
     10       2.6746      2.00000
     11       2.9180      2.00000
     12       4.3729      2.00000
     13       5.1189      2.00000
     14       5.2120      2.00000
     15       9.5300      2.00000
     16      10.6774      0.00000
     17      11.3976      0.00000
     18      13.6085      0.00000
     19      14.0698      0.00000
     20      14.6161      0.00000
     21      15.2185      0.00000
     22      17.5480      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4769      2.00000
      2      -8.6734      2.00000
      3      -8.3679      2.00000
      4      -5.3093      2.00000
      5      -1.6812      2.00000
      6      -0.2897      2.00000
      7       1.0719      2.00000
      8       1.2652      2.00000
      9       1.8576      2.00000
     10       1.9598      2.00000
     11       2.5922      2.00000
     12       3.1204      2.00000
     13       4.1841      2.00000
     14       5.2709      2.00000
     15       7.8529      2.00000
     16       9.9155      1.99976
     17      10.3272      0.03130
     18      12.0049      0.00000
     19      14.8929      0.00000
     20      14.9105      0.00000
     21      16.8695      0.00000
     22      16.8977      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1284      2.00000
      2      -7.5389      2.00000
      3      -7.2209      2.00000
      4      -7.0663      2.00000
      5      -1.6593      2.00000
      6      -1.3514      2.00000
      7      -1.0703      2.00000
      8       2.2942      2.00000
      9       2.7207      2.00000
     10       3.0596      2.00000
     11       3.3196      2.00000
     12       4.7661      2.00000
     13       5.2827      2.00000
     14       6.1365      2.00000
     15       6.3738      2.00000
     16       7.1566      2.00000
     17      11.3819      0.00000
     18      12.2394      0.00000
     19      12.4351      0.00000
     20      15.4562      0.00000
     21      15.8356      0.00000
     22      16.5561      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9167      2.00000
      2      -6.0859      2.00000
      3      -6.0665      2.00000
      4      -6.0351      2.00000
      5      -4.9914      2.00000
      6      -3.9050      2.00000
      7      -2.9423      2.00000
      8      -0.3837      2.00000
      9       2.3509      2.00000
     10       2.8825      2.00000
     11       3.6664      2.00000
     12       4.6699      2.00000
     13       5.5610      2.00000
     14       6.2217      2.00000
     15       7.6260      2.00000
     16      11.5488      0.00000
     17      11.8090      0.00000
     18      12.2407      0.00000
     19      13.7335      0.00000
     20      14.5983      0.00000
     21      14.9689      0.00000
     22      16.2483      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5629      2.00000
      2      -7.4651      2.00000
      3      -6.5563      2.00000
      4      -5.7775      2.00000
      5      -3.2715      2.00000
      6      -2.7413      2.00000
      7      -2.5874      2.00000
      8      -1.7313      2.00000
      9       1.1396      2.00000
     10       2.6798      2.00000
     11       3.4753      2.00000
     12       4.6178      2.00000
     13       5.2374      2.00000
     14       5.8496      2.00000
     15       9.3710      2.00000
     16      10.2993      0.07854
     17      11.5521      0.00000
     18      13.3764      0.00000
     19      14.8673      0.00000
     20      14.8876      0.00000
     21      15.9253      0.00000
     22      16.4390      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0619      2.00000
      2      -7.7274      2.00000
      3      -7.3830      2.00000
      4      -7.0910      2.00000
      5      -0.6674      2.00000
      6       0.1954      2.00000
      7       0.5422      2.00000
      8       1.0275      2.00000
      9       1.0899      2.00000
     10       1.2694      2.00000
     11       2.5328      2.00000
     12       3.3462      2.00000
     13       4.2419      2.00000
     14       8.1399      2.00000
     15       8.3078      2.00000
     16       8.6324      2.00000
     17       9.8448      2.00000
     18      11.4269      0.00000
     19      13.7660      0.00000
     20      15.4615      0.00000
     21      16.0023      0.00000
     22      17.8134      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6639      2.00000
      2      -8.3307      2.00000
      3      -5.5596      2.00000
      4      -5.2791      2.00000
      5      -3.4633      2.00000
      6      -2.5098      2.00000
      7       0.0349      2.00000
      8       0.6879      2.00000
      9       2.8533      2.00000
     10       3.0610      2.00000
     11       4.0073      2.00000
     12       4.6341      2.00000
     13       5.3612      2.00000
     14       5.7836      2.00000
     15       6.2464      2.00000
     16       7.7510      2.00000
     17      11.3755      0.00000
     18      11.8610      0.00000
     19      14.0311      0.00000
     20      15.5686      0.00000
     21      15.9242      0.00000
     22      16.1232      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2730      2.00000
      2      -7.0079      2.00000
      3      -6.4209      2.00000
      4      -5.4378      2.00000
      5      -3.5499      2.00000
      6      -2.7062      2.00000
      7      -2.2688      2.00000
      8       1.0588      2.00000
      9       1.2643      2.00000
     10       1.3561      2.00000
     11       1.5289      2.00000
     12       3.9422      2.00000
     13       4.4663      2.00000
     14       5.8503      2.00000
     15       8.0644      2.00000
     16      10.5120      0.00000
     17      12.0806      0.00000
     18      14.3085      0.00000
     19      15.0725      0.00000
     20      15.7260      0.00000
     21      16.6739      0.00000
     22      17.4285      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2169      2.00000
      2      -7.1035      2.00000
      3      -6.9557      2.00000
      4      -4.7732      2.00000
      5      -4.0994      2.00000
      6      -1.1860      2.00000
      7      -0.8771      2.00000
      8      -0.5851      2.00000
      9      -0.4079      2.00000
     10       2.3114      2.00000
     11       2.5380      2.00000
     12       2.9482      2.00000
     13       3.4060      2.00000
     14       4.6103      2.00000
     15       9.7219      2.00000
     16      10.9352      0.00000
     17      13.3901      0.00000
     18      13.9352      0.00000
     19      14.6650      0.00000
     20      15.6675      0.00000
     21      17.1545      0.00000
     22      18.2578      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6742      2.00000
      2      -8.2615      2.00000
      3      -5.9231      2.00000
      4      -5.5795      2.00000
      5      -3.2592      2.00000
      6      -0.2576      2.00000
      7       0.4967      2.00000
      8       1.3289      2.00000
      9       1.5111      2.00000
     10       2.0812      2.00000
     11       2.4561      2.00000
     12       2.5289      2.00000
     13       4.6980      2.00000
     14       6.0737      2.00000
     15       8.6082      2.00000
     16       9.0569      2.00000
     17      11.7783      0.00000
     18      12.4178      0.00000
     19      13.1246      0.00000
     20      15.6708      0.00000
     21      15.7058      0.00000
     22      17.0390      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
  9.490  12.603   0.000  -0.000   0.000  -0.000   0.001   0.000
 12.603  16.737   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -3.710   0.001  -0.001   7.262  -0.001   0.001
 -0.000  -0.000   0.001  -3.703  -0.002  -0.001   7.253   0.003
  0.000   0.000  -0.001  -0.002  -3.710   0.001   0.003   7.262
 -0.000  -0.000   7.262  -0.001   0.001 -16.314   0.002   0.000
  0.001   0.001  -0.001   7.253   0.003   0.002 -16.302  -0.005
  0.000   0.000   0.001   0.003   7.262   0.000  -0.005 -16.316
 total augmentation occupancy for first ion, spin component:           1
  7.576  -3.324  -0.010  -0.100  -0.206  -0.000  -0.015  -0.031
 -3.324   1.543   0.006   0.062   0.115  -0.000   0.007   0.016
 -0.010   0.006   1.744  -0.053   0.072   0.158  -0.011   0.008
 -0.100   0.062  -0.053   1.280   0.088  -0.011   0.074   0.020
 -0.206   0.115   0.072   0.088   1.670   0.008   0.020   0.152
 -0.000  -0.000   0.158  -0.011   0.008   0.016  -0.001   0.001
 -0.015   0.007  -0.011   0.074   0.020  -0.001   0.006   0.002
 -0.031   0.016   0.008   0.020   0.152   0.001   0.002   0.015


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


    CHARGE:  cpu time    0.0536: real time    0.0536
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1448: real time    0.1448
    STRESS:  cpu time    0.3419: real time    0.3419
    FORCOR:  cpu time    0.0355: real time    0.0355
    FORHAR:  cpu time    0.0087: real time    0.0087
    MIXING:  cpu time    0.0010: real time    0.0010
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -324.97568  -293.23918  -732.21154    27.80291   -51.50196    98.12105
  Hartree    63.69683    70.88284   -18.13002     3.20908    -9.51077    18.31910
  E(xc)    -120.61611  -120.63989  -122.03055     0.02003    -0.13133     0.33793
  Local    -191.34090  -225.85062   255.76826   -26.17821    55.72319  -105.60200
  n-local   -24.28866   -26.35106   -28.61555    -1.19670    -0.99150     1.67242
  augment    -2.94095    -2.95609    -2.75644    -0.02876     0.02251    -0.05281
  Kinetic   476.67769   487.93466   567.86959    -0.04602    14.95139   -28.21946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.79788     0.77057    30.88365     3.58234     8.56153   -15.42378
  in kB    -432.87443    26.06377  1044.60614   121.16868   289.58442  -521.69266
  external pressure =      212.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.122E+02 0.156E+01 -.613E+01   0.122E+02 -.159E+01 0.633E+01   -.194E-01 -.625E-01 -.384E+00   -.626E-04 -.131E-03 -.857E-04
   0.122E+02 -.156E+01 0.613E+01   -.122E+02 0.159E+01 -.633E+01   0.194E-01 0.625E-01 0.384E+00   0.626E-04 0.131E-03 0.857E-04
   -.122E+02 0.156E+01 -.613E+01   0.122E+02 -.159E+01 0.633E+01   -.194E-01 -.625E-01 -.384E+00   -.626E-04 -.131E-03 -.857E-04
   0.122E+02 -.156E+01 0.613E+01   -.122E+02 0.159E+01 -.633E+01   0.194E-01 0.625E-01 0.384E+00   0.626E-04 0.131E-03 0.857E-04
   -.122E+02 0.156E+01 -.613E+01   0.122E+02 -.159E+01 0.633E+01   -.194E-01 -.625E-01 -.384E+00   -.626E-04 -.131E-03 -.857E-04
   0.122E+02 -.156E+01 0.613E+01   -.122E+02 0.159E+01 -.633E+01   0.194E-01 0.625E-01 0.384E+00   0.626E-04 0.131E-03 0.857E-04
   -.122E+02 0.156E+01 -.613E+01   0.122E+02 -.159E+01 0.633E+01   -.194E-01 -.625E-01 -.384E+00   -.626E-04 -.131E-03 -.857E-04
   0.122E+02 -.156E+01 0.613E+01   -.122E+02 0.159E+01 -.633E+01   0.194E-01 0.625E-01 0.384E+00   0.626E-04 0.131E-03 0.857E-04
 -----------------------------------------------------------------------------------------------
   0.176E-12 0.400E-12 -.293E-12   0.284E-13 0.149E-13 0.000E+00   -.347E-17 -.694E-17 0.278E-15   0.673E-14 -.206E-13 -.757E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80344     -2.01676     -1.17367         0.006087     -0.097762     -0.185591
      2.18741     -2.51140     -0.80808        -0.006087      0.097762      0.185591
      2.08470     -0.62424      1.16938         0.006087     -0.097762     -0.185591
      3.46866     -1.11888      1.53496        -0.006087      0.097762      0.185591
      1.63714      0.26825     -1.29868         0.006087     -0.097762     -0.185591
      3.02111     -0.22639     -0.93309        -0.006087      0.097762      0.185591
      3.26876     -1.62151     -0.63555         0.006087     -0.097762     -0.185591
      4.65272     -2.11615     -0.26996        -0.006087      0.097762      0.185591
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.69628859 eV

  energy  without entropy=      -66.69215264  energy(sigma->0) =      -66.69422061
 
 d Force = 0.2135539E-02[ 0.204E-02, 0.223E-02]  d Energy = 0.2138111E-02-0.257E-05
 d Force =-0.1604902E-01[-0.150E-01,-0.171E-01]  d Ewald  =-0.1604920E-01 0.172E-06


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


    POTLOK:  cpu time    0.0375: real time    0.0375


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.002138  1 .order   -0.002136   -0.002229   -0.002042
  (g-gl).g = 0.476E-01      g.g   = 0.198E-01  gl.gl    = 0.147E+01
 g(Force)  = 0.198E-01   g(Stress)= 0.000E+00 ortho     =-0.891E-02
 gamma     =   0.03231
 trial     =   0.11440
 opt step  =   0.45759  (harmonic =   1.36114) maximal distance =0.00460858
 next E    =   -66.707413   (d E  =  -0.01326)


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


    WAVPRE:  cpu time    0.0081: real time    0.0081
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0320: real time    0.0320
     LOOP+:  cpu time    3.5243: real time    3.5272


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0591: real time    0.0591
    SETDIJ:  cpu time    0.0050: real time    0.0050
     EDDAV:  cpu time    0.8091: real time    0.8091
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0753: real time    0.0753
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.9503: real time    0.9503

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) :-0.5059746E-02  (-0.2318952E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7419722 magnetization 

 Broyden mixing:
  rms(total) = 0.63551E-02    rms(broyden)= 0.63475E-02
  rms(prec ) = 0.11228E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.38875137
  -Hartree energ DENC   =      -116.46417072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10698262
  PAW double counting   =      3126.89353462    -3132.31540682
  entropy T*S    EENTRO =        -0.00291291
  eigenvalues    EBANDS =         5.27716598
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70134840 eV

  energy without entropy =      -66.69843548  energy(sigma->0) =      -66.69989194


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0409
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.8643: real time    0.8645
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.9634: real time    0.9636

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.9342266E-04  (-0.1406790E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7419993 magnetization 

 Broyden mixing:
  rms(total) = 0.43977E-02    rms(broyden)= 0.43972E-02
  rms(prec ) = 0.74475E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0767
  2.0767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.38875137
  -Hartree energ DENC   =      -116.47242735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10767754
  PAW double counting   =      3127.30904803    -3132.73112423
  entropy T*S    EENTRO =        -0.00291187
  eigenvalues    EBANDS =         5.28483722
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70144182 eV

  energy without entropy =      -66.69852995  energy(sigma->0) =      -66.69998589


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6013: real time    0.6013
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0519: real time    0.0519
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6857: real time    0.6857

 eigenvalue-minimisations  :  1638
 total energy-change (2. order) : 0.2168427E-04  (-0.8451571E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7419714 magnetization 

 Broyden mixing:
  rms(total) = 0.78167E-03    rms(broyden)= 0.78158E-03
  rms(prec ) = 0.15080E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5745
  1.0478  2.1012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.38875137
  -Hartree energ DENC   =      -116.48507880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10873411
  PAW double counting   =      3127.78785649    -3133.21040043
  entropy T*S    EENTRO =        -0.00291050
  eigenvalues    EBANDS =         5.29692017
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70142013 eV

  energy without entropy =      -66.69850963  energy(sigma->0) =      -66.69996488


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0289: real time    0.0289
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6081: real time    0.6081
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6398: real time    0.6398

 eigenvalue-minimisations  :  1674
 total energy-change (2. order) : 0.8239265E-06  (-0.9404157E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7419714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.38875137
  -Hartree energ DENC   =      -116.48281799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10854901
  PAW double counting   =      3127.77661254    -3133.19905710
  entropy T*S    EENTRO =        -0.00291034
  eigenvalues    EBANDS =         5.29474574
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70141931 eV

  energy without entropy =      -66.69850897  energy(sigma->0) =      -66.69996414


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2581       2 -46.2581       3 -46.2581       4 -46.2581       5 -46.2581
       6 -46.2581       7 -46.2581       8 -46.2581
 
 
 
 E-fermi :  10.1641     XC(G=0): -13.0747     alpha+bet :-16.9267

 Fermi energy:        10.1640962392

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5538      2.00000
      2      -7.3375      2.00000
      3      -5.7748      2.00000
      4      -3.8868      2.00000
      5      -2.9007      2.00000
      6      -1.9666      2.00000
      7      -1.7285      2.00000
      8       0.8354      2.00000
      9       1.4753      2.00000
     10       3.4481      2.00000
     11       3.8903      2.00000
     12       4.9017      2.00000
     13       5.6412      2.00000
     14       5.9083      2.00000
     15       6.4208      2.00000
     16       8.4949      2.00000
     17       9.0972      2.00000
     18      10.7770      0.00000
     19      14.6779      0.00000
     20      15.6312      0.00000
     21      16.0804      0.00000
     22      16.6550      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0280      2.00000
      2      -7.3893      2.00000
      3      -6.4791      2.00000
      4      -4.5266      2.00000
      5      -3.2062      2.00000
      6      -1.3873      2.00000
      7      -0.6299      2.00000
      8       0.0155      2.00000
      9       1.8598      2.00000
     10       2.0784      2.00000
     11       2.2656      2.00000
     12       3.0725      2.00000
     13       4.2848      2.00000
     14       5.0020      2.00000
     15       5.5544      2.00000
     16       6.1009      2.00000
     17      13.1031      0.00000
     18      14.2312      0.00000
     19      14.3119      0.00000
     20      16.6822      0.00000
     21      17.9594      0.00000
     22      18.5221      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1592      2.00000
      2      -7.2253      2.00000
      3      -5.6747      2.00000
      4      -5.6222      2.00000
      5      -2.9765      2.00000
      6      -0.9157      2.00000
      7      -0.4255      2.00000
      8       0.7586      2.00000
      9       0.8750      2.00000
     10       1.7271      2.00000
     11       2.1267      2.00000
     12       2.3575      2.00000
     13       3.9963      2.00000
     14       4.0723      2.00000
     15       6.8284      2.00000
     16       7.1149      2.00000
     17      12.1802      0.00000
     18      15.5652      0.00000
     19      15.8066      0.00000
     20      16.5084      0.00000
     21      16.6457      0.00000
     22      17.1807      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6006      2.00000
      2      -7.1090      2.00000
      3      -5.9385      2.00000
      4      -3.9368      2.00000
      5      -3.2980      2.00000
      6      -1.4760      2.00000
      7      -1.0649      2.00000
      8       0.7698      2.00000
      9       1.7733      2.00000
     10       2.7724      2.00000
     11       3.3273      2.00000
     12       3.7879      2.00000
     13       4.7810      2.00000
     14       5.4782      2.00000
     15       8.7710      2.00000
     16       8.9945      2.00000
     17       9.0831      2.00000
     18      12.7934      0.00000
     19      13.6945      0.00000
     20      14.4974      0.00000
     21      15.3042      0.00000
     22      16.5573      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6305      2.00000
      2      -9.4625      2.00000
      3      -5.5520      2.00000
      4      -3.9178      2.00000
      5      -2.1803      2.00000
      6      -1.5486      2.00000
      7       0.5769      2.00000
      8       0.6255      2.00000
      9       1.1176      2.00000
     10       2.3144      2.00000
     11       3.2489      2.00000
     12       4.2438      2.00000
     13       4.6269      2.00000
     14       5.5359      2.00000
     15       6.4460      2.00000
     16       9.2681      2.00000
     17      10.6762      0.00000
     18      10.7934      0.00000
     19      13.8520      0.00000
     20      16.3588      0.00000
     21      17.6152      0.00000
     22      17.6237      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0599      2.00000
      2      -8.3015      2.00000
      3      -6.8039      2.00000
      4      -5.0832      2.00000
      5      -3.8313      2.00000
      6      -1.0401      2.00000
      7       0.5160      2.00000
      8       0.9201      2.00000
      9       1.3489      2.00000
     10       1.9858      2.00000
     11       2.6446      2.00000
     12       2.8385      2.00000
     13       3.4857      2.00000
     14       3.7906      2.00000
     15       7.7892      2.00000
     16       8.1376      2.00000
     17      11.9843      0.00000
     18      12.0914      0.00000
     19      14.6290      0.00000
     20      16.6179      0.00000
     21      16.9106      0.00000
     22      19.6217      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3853      2.00000
      2      -7.7493      2.00000
      3      -6.5695      2.00000
      4      -6.2208      2.00000
      5      -1.5900      2.00000
      6      -0.8888      2.00000
      7      -0.2728      2.00000
      8       0.5724      2.00000
      9       0.7400      2.00000
     10       0.9715      2.00000
     11       1.1926      2.00000
     12       3.5176      2.00000
     13       3.7594      2.00000
     14       5.9641      2.00000
     15       6.7940      2.00000
     16       8.7661      2.00000
     17      10.3040      0.04794
     18      14.2741      0.00000
     19      15.1988      0.00000
     20      15.7194      0.00000
     21      17.1626      0.00000
     22      17.6886      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7368      2.00000
      2      -9.3116      2.00000
      3      -5.9541      2.00000
      4      -3.1557      2.00000
      5      -2.0854      2.00000
      6      -0.7026      2.00000
      7      -0.3592      2.00000
      8      -0.1309      2.00000
      9       1.8804      2.00000
     10       2.4413      2.00000
     11       3.0396      2.00000
     12       3.0668      2.00000
     13       3.8973      2.00000
     14       5.4978      2.00000
     15       8.6751      2.00000
     16       8.6886      2.00000
     17       9.1409      2.00000
     18      13.6742      0.00000
     19      14.6053      0.00000
     20      16.0186      0.00000
     21      16.6496      0.00000
     22      17.1534      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9498      2.00000
      2      -8.9255      2.00000
      3      -4.6715      2.00000
      4      -4.2833      2.00000
      5      -3.1476      2.00000
      6      -2.5191      2.00000
      7      -0.8988      2.00000
      8       1.5214      2.00000
      9       2.4035      2.00000
     10       3.5763      2.00000
     11       3.6477      2.00000
     12       3.9816      2.00000
     13       5.3980      2.00000
     14       5.6423      2.00000
     15       6.1692      2.00000
     16       8.1640      2.00000
     17      10.0176      1.96175
     18      12.2051      0.00000
     19      13.5677      0.00000
     20      15.2397      0.00000
     21      16.3771      0.00000
     22      16.4487      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6072      2.00000
      2      -7.3489      2.00000
      3      -6.4467      2.00000
      4      -5.6494      2.00000
      5      -2.9469      2.00000
      6      -2.6828      2.00000
      7      -1.4240      2.00000
      8       1.9142      2.00000
      9       2.1299      2.00000
     10       2.1569      2.00000
     11       2.5628      2.00000
     12       3.2772      2.00000
     13       4.2353      2.00000
     14       5.0709      2.00000
     15       5.8996      2.00000
     16       9.3204      2.00000
     17      10.7084      0.00000
     18      13.2627      0.00000
     19      15.0168      0.00000
     20      15.6602      0.00000
     21      16.3242      0.00000
     22      16.8783      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3258      2.00000
      2      -7.8789      2.00000
      3      -7.2730      2.00000
      4      -4.7247      2.00000
      5      -2.5111      2.00000
      6      -0.5261      2.00000
      7      -0.3467      2.00000
      8      -0.2750      2.00000
      9       0.0092      2.00000
     10       1.4542      2.00000
     11       2.3571      2.00000
     12       3.0798      2.00000
     13       4.3017      2.00000
     14       5.3906      2.00000
     15       6.2867      2.00000
     16       9.9387      1.99857
     17      11.0394      0.00000
     18      14.0234      0.00000
     19      15.6500      0.00000
     20      16.4777      0.00000
     21      16.7174      0.00000
     22      17.2033      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8736      2.00000
      2      -9.0956      2.00000
      3      -5.5081      2.00000
      4      -4.1485      2.00000
      5      -2.2604      2.00000
      6      -0.3005      2.00000
      7      -0.1760      2.00000
      8       0.5231      2.00000
      9       1.2994      2.00000
     10       2.3219      2.00000
     11       2.5793      2.00000
     12       2.6801      2.00000
     13       4.1415      2.00000
     14       6.9201      2.00000
     15       8.4301      2.00000
     16       9.0476      2.00000
     17       9.3924      2.00000
     18      12.3473      0.00000
     19      14.6603      0.00000
     20      14.9016      0.00000
     21      16.2715      0.00000
     22      17.8025      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6595      2.00000
      2      -6.6792      2.00000
      3      -5.2981      2.00000
      4      -3.8728      2.00000
      5      -3.5844      2.00000
      6      -3.0982      2.00000
      7      -2.7613      2.00000
      8       1.9139      2.00000
      9       2.6130      2.00000
     10       3.2279      2.00000
     11       4.8628      2.00000
     12       4.9119      2.00000
     13       5.6526      2.00000
     14       6.4952      2.00000
     15       6.5661      2.00000
     16       7.2392      2.00000
     17       8.8190      2.00000
     18      11.8710      0.00000
     19      13.4072      0.00000
     20      14.5164      0.00000
     21      15.2399      0.00000
     22      16.0695      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2060      2.00000
      2      -7.2760      2.00000
      3      -5.3751      2.00000
      4      -4.4391      2.00000
      5      -3.5609      2.00000
      6      -3.2946      2.00000
      7      -1.3976      2.00000
      8       0.8185      2.00000
      9       1.7119      2.00000
     10       2.7849      2.00000
     11       3.3427      2.00000
     12       3.5329      2.00000
     13       3.7472      2.00000
     14       4.9716      2.00000
     15       5.3572      2.00000
     16       7.0190      2.00000
     17      11.6683      0.00000
     18      15.2402      0.00000
     19      15.6661      0.00000
     20      15.7547      0.00000
     21      15.9321      0.00000
     22      17.0744      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1421      2.00000
      2      -7.5558      2.00000
      3      -5.8428      2.00000
      4      -4.6676      2.00000
      5      -2.4824      2.00000
      6      -1.9342      2.00000
      7      -0.5996      2.00000
      8      -0.1677      2.00000
      9       1.2370      2.00000
     10       1.3088      2.00000
     11       2.7148      2.00000
     12       3.2978      2.00000
     13       3.5124      2.00000
     14       4.3399      2.00000
     15       5.6506      2.00000
     16       8.7086      2.00000
     17      13.3682      0.00000
     18      14.1368      0.00000
     19      14.9088      0.00000
     20      15.7500      0.00000
     21      16.6127      0.00000
     22      17.6492      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6470      2.00000
      2      -6.8690      2.00000
      3      -5.3260      2.00000
      4      -4.8071      2.00000
      5      -3.5540      2.00000
      6      -2.1416      2.00000
      7       0.0623      2.00000
      8       1.5563      2.00000
      9       1.6079      2.00000
     10       1.8899      2.00000
     11       2.1703      2.00000
     12       4.2209      2.00000
     13       5.7619      2.00000
     14       5.8834      2.00000
     15       8.4697      2.00000
     16       9.3818      2.00000
     17      10.3610      0.00536
     18      10.6879      0.00000
     19      13.0778      0.00000
     20      13.7740      0.00000
     21      16.4852      0.00000
     22      17.6681      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4026      2.00000
      2      -8.6752      2.00000
      3      -6.9502      2.00000
      4      -3.7480      2.00000
      5      -2.8884      2.00000
      6      -1.3826      2.00000
      7      -1.0361      2.00000
      8       0.6369      2.00000
      9       2.7066      2.00000
     10       2.7551      2.00000
     11       3.3962      2.00000
     12       3.8219      2.00000
     13       4.5789      2.00000
     14       6.5877      2.00000
     15       7.1315      2.00000
     16       7.8210      2.00000
     17      10.2426      0.26706
     18      12.4731      0.00000
     19      13.7714      0.00000
     20      15.6602      0.00000
     21      17.3043      0.00000
     22      17.7329      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9116      2.00000
      2      -7.2891      2.00000
      3      -6.6922      2.00000
      4      -6.3508      2.00000
      5      -2.3890      2.00000
      6      -2.3365      2.00000
      7      -0.4709      2.00000
      8       0.0521      2.00000
      9       0.2490      2.00000
     10       0.9849      2.00000
     11       1.5490      2.00000
     12       3.9387      2.00000
     13       4.6445      2.00000
     14       4.9915      2.00000
     15       9.0189      2.00000
     16       9.2980      2.00000
     17      12.6243      0.00000
     18      13.9328      0.00000
     19      14.0545      0.00000
     20      17.1739      0.00000
     21      18.0277      0.00000
     22      18.1114      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0812      2.00000
      2      -7.5720      2.00000
      3      -6.4119      2.00000
      4      -5.3168      2.00000
      5      -4.3099      2.00000
      6      -0.7744      2.00000
      7      -0.5421      2.00000
      8      -0.1256      2.00000
      9       0.0965      2.00000
     10       1.9596      2.00000
     11       2.2269      2.00000
     12       2.4411      2.00000
     13       3.7205      2.00000
     14       4.0013      2.00000
     15      10.0964      1.66137
     16      10.5423      0.00000
     17      13.5667      0.00000
     18      13.6325      0.00000
     19      14.1599      0.00000
     20      16.6017      0.00000
     21      16.7786      0.00000
     22      17.4421      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4771      2.00000
      2      -8.6862      2.00000
      3      -6.6315      2.00000
      4      -4.4667      2.00000
      5      -2.1154      2.00000
      6      -1.9098      2.00000
      7      -0.0329      2.00000
      8       1.3202      2.00000
      9       2.3289      2.00000
     10       2.5926      2.00000
     11       2.7346      2.00000
     12       3.4411      2.00000
     13       4.0825      2.00000
     14       4.3788      2.00000
     15       7.9438      2.00000
     16       9.7726      2.00000
     17      11.3611      0.00000
     18      13.7180      0.00000
     19      13.9384      0.00000
     20      14.4734      0.00000
     21      15.8768      0.00000
     22      16.0427      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3426      2.00000
      2      -8.8435      2.00000
      3      -8.2409      2.00000
      4      -5.4548      2.00000
      5      -2.0048      2.00000
      6      -0.3848      2.00000
      7       0.2901      2.00000
      8       1.3303      2.00000
      9       1.7641      2.00000
     10       2.9529      2.00000
     11       3.1092      2.00000
     12       3.7021      2.00000
     13       4.1530      2.00000
     14       6.8811      2.00000
     15       7.0409      2.00000
     16       8.3845      2.00000
     17      10.3497      0.00866
     18      11.1206      0.00000
     19      13.2433      0.00000
     20      16.1044      0.00000
     21      17.3158      0.00000
     22      18.9653      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9709      2.00000
      2      -7.8027      2.00000
      3      -6.8361      2.00000
      4      -5.6754      2.00000
      5      -4.0781      2.00000
      6      -3.9782      2.00000
      7      -1.0566      2.00000
      8      -0.9390      2.00000
      9       1.6691      2.00000
     10       2.5213      2.00000
     11       3.5245      2.00000
     12       4.0665      2.00000
     13       5.6185      2.00000
     14       6.3735      2.00000
     15       7.9707      2.00000
     16      10.5736      0.00000
     17      10.8709      0.00000
     18      13.2049      0.00000
     19      13.3257      0.00000
     20      15.8794      0.00000
     21      16.0439      0.00000
     22      17.3947      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1663      2.00000
      2      -7.6645      2.00000
      3      -7.1707      2.00000
      4      -5.3577      2.00000
      5      -3.8303      2.00000
      6      -3.0966      2.00000
      7      -1.7243      2.00000
      8      -1.4513      2.00000
      9       1.9592      2.00000
     10       2.6655      2.00000
     11       2.9249      2.00000
     12       4.3797      2.00000
     13       5.1002      2.00000
     14       5.2002      2.00000
     15       9.4958      2.00000
     16      10.7173      0.00000
     17      11.4200      0.00000
     18      13.6757      0.00000
     19      14.0380      0.00000
     20      14.6081      0.00000
     21      15.2390      0.00000
     22      17.5141      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4765      2.00000
      2      -8.6734      2.00000
      3      -8.3677      2.00000
      4      -5.3078      2.00000
      5      -1.6894      2.00000
      6      -0.2956      2.00000
      7       1.0762      2.00000
      8       1.2720      2.00000
      9       1.8554      2.00000
     10       1.9652      2.00000
     11       2.5815      2.00000
     12       3.1412      2.00000
     13       4.1665      2.00000
     14       5.2736      2.00000
     15       7.8691      2.00000
     16       9.9178      1.99950
     17      10.3105      0.03842
     18      12.0265      0.00000
     19      14.8500      0.00000
     20      14.8898      0.00000
     21      16.8697      0.00000
     22      16.9089      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1282      2.00000
      2      -7.5387      2.00000
      3      -7.2203      2.00000
      4      -7.0660      2.00000
      5      -1.6620      2.00000
      6      -1.3583      2.00000
      7      -1.0650      2.00000
      8       2.2838      2.00000
      9       2.7218      2.00000
     10       3.0642      2.00000
     11       3.3188      2.00000
     12       4.7587      2.00000
     13       5.2932      2.00000
     14       6.1443      2.00000
     15       6.3864      2.00000
     16       7.1577      2.00000
     17      11.3804      0.00000
     18      12.2344      0.00000
     19      12.4075      0.00000
     20      15.4596      0.00000
     21      15.8452      0.00000
     22      16.5550      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9167      2.00000
      2      -6.0837      2.00000
      3      -6.0651      2.00000
      4      -6.0357      2.00000
      5      -4.9949      2.00000
      6      -3.8995      2.00000
      7      -2.9496      2.00000
      8      -0.3820      2.00000
      9       2.3426      2.00000
     10       2.8822      2.00000
     11       3.6738      2.00000
     12       4.6592      2.00000
     13       5.5467      2.00000
     14       6.2310      2.00000
     15       7.6104      2.00000
     16      11.5714      0.00000
     17      11.8396      0.00000
     18      12.2187      0.00000
     19      13.7622      0.00000
     20      14.6243      0.00000
     21      14.9731      0.00000
     22      16.2484      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5627      2.00000
      2      -7.4655      2.00000
      3      -6.5563      2.00000
      4      -5.7757      2.00000
      5      -3.2667      2.00000
      6      -2.7486      2.00000
      7      -2.5892      2.00000
      8      -1.7290      2.00000
      9       1.1322      2.00000
     10       2.6844      2.00000
     11       3.4749      2.00000
     12       4.6098      2.00000
     13       5.2408      2.00000
     14       5.8284      2.00000
     15       9.3472      2.00000
     16      10.3429      0.01144
     17      11.5517      0.00000
     18      13.4203      0.00000
     19      14.8920      0.00000
     20      14.8940      0.00000
     21      15.9219      0.00000
     22      16.4408      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0618      2.00000
      2      -7.7272      2.00000
      3      -7.3831      2.00000
      4      -7.0904      2.00000
      5      -0.6680      2.00000
      6       0.1901      2.00000
      7       0.5403      2.00000
      8       1.0259      2.00000
      9       1.0864      2.00000
     10       1.2709      2.00000
     11       2.5356      2.00000
     12       3.3491      2.00000
     13       4.2443      2.00000
     14       8.1190      2.00000
     15       8.3153      2.00000
     16       8.6593      2.00000
     17       9.8826      1.99993
     18      11.3822      0.00000
     19      13.7436      0.00000
     20      15.4423      0.00000
     21      16.0187      0.00000
     22      17.8178      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6637      2.00000
      2      -8.3301      2.00000
      3      -5.5577      2.00000
      4      -5.2784      2.00000
      5      -3.4708      2.00000
      6      -2.5137      2.00000
      7       0.0414      2.00000
      8       0.6900      2.00000
      9       2.8547      2.00000
     10       3.0484      2.00000
     11       4.0199      2.00000
     12       4.6281      2.00000
     13       5.3832      2.00000
     14       5.7634      2.00000
     15       6.2595      2.00000
     16       7.7593      2.00000
     17      11.3519      0.00000
     18      11.8461      0.00000
     19      14.0108      0.00000
     20      15.5658      0.00000
     21      15.9537      0.00000
     22      16.1293      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2730      2.00000
      2      -7.0074      2.00000
      3      -6.4204      2.00000
      4      -5.4360      2.00000
      5      -3.5513      2.00000
      6      -2.7146      2.00000
      7      -2.2640      2.00000
      8       1.0508      2.00000
      9       1.2653      2.00000
     10       1.3557      2.00000
     11       1.5307      2.00000
     12       3.9474      2.00000
     13       4.4493      2.00000
     14       5.8617      2.00000
     15       8.0547      2.00000
     16      10.4972      0.00000
     17      12.1004      0.00000
     18      14.3323      0.00000
     19      15.0849      0.00000
     20      15.7674      0.00000
     21      16.6659      0.00000
     22      17.4015      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2165      2.00000
      2      -7.1038      2.00000
      3      -6.9552      2.00000
      4      -4.7771      2.00000
      5      -4.0917      2.00000
      6      -1.1912      2.00000
      7      -0.8780      2.00000
      8      -0.5831      2.00000
      9      -0.4141      2.00000
     10       2.2994      2.00000
     11       2.5365      2.00000
     12       2.9468      2.00000
     13       3.4098      2.00000
     14       4.6193      2.00000
     15       9.7164      2.00000
     16      10.9132      0.00000
     17      13.4004      0.00000
     18      13.9564      0.00000
     19      14.7047      0.00000
     20      15.7029      0.00000
     21      17.1362      0.00000
     22      18.2584      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6739      2.00000
      2      -8.2610      2.00000
      3      -5.9233      2.00000
      4      -5.5784      2.00000
      5      -3.2639      2.00000
      6      -0.2551      2.00000
      7       0.4848      2.00000
      8       1.3271      2.00000
      9       1.5174      2.00000
     10       2.0996      2.00000
     11       2.4561      2.00000
     12       2.5176      2.00000
     13       4.6955      2.00000
     14       6.0781      2.00000
     15       8.6417      2.00000
     16       9.0549      2.00000
     17      11.7743      0.00000
     18      12.3635      0.00000
     19      13.1068      0.00000
     20      15.6818      0.00000
     21      15.7071      0.00000
     22      17.0317      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
  9.490  12.603   0.000  -0.000   0.000  -0.000   0.000   0.000
 12.603  16.737   0.000  -0.000   0.000  -0.000   0.001   0.000
  0.000   0.000  -3.710   0.001  -0.001   7.262  -0.001   0.001
 -0.000  -0.000   0.001  -3.703  -0.002  -0.001   7.253   0.003
  0.000   0.000  -0.001  -0.002  -3.710   0.001   0.003   7.262
 -0.000  -0.000   7.262  -0.001   0.001 -16.313   0.002   0.000
  0.000   0.001  -0.001   7.253   0.003   0.002 -16.302  -0.005
  0.000   0.000   0.001   0.003   7.262   0.000  -0.005 -16.316
 total augmentation occupancy for first ion, spin component:           1
  7.578  -3.325  -0.012  -0.089  -0.207  -0.001  -0.013  -0.031
 -3.325   1.544   0.007   0.055   0.116  -0.000   0.007   0.016
 -0.012   0.007   1.742  -0.052   0.072   0.158  -0.011   0.008
 -0.089   0.055  -0.052   1.280   0.088  -0.011   0.074   0.020
 -0.207   0.116   0.072   0.088   1.672   0.008   0.020   0.153
 -0.001  -0.000   0.158  -0.011   0.008   0.016  -0.001   0.001
 -0.013   0.007  -0.011   0.074   0.020  -0.001   0.006   0.002
 -0.031   0.016   0.008   0.020   0.153   0.001   0.002   0.015


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


    CHARGE:  cpu time    0.0523: real time    0.0523
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1182: real time    0.1182
    STRESS:  cpu time    0.3226: real time    0.3246
    FORCOR:  cpu time    0.0340: real time    0.0340
    FORHAR:  cpu time    0.0086: real time    0.0086
    MIXING:  cpu time    0.0010: real time    0.0010
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -323.35826  -294.04914  -732.98313    27.91740   -51.61895    97.68146
  Hartree    63.93476    70.84200   -18.29402     3.24370    -9.56005    18.20483
  E(xc)    -120.61264  -120.64507  -122.03862     0.02080    -0.13505     0.33354
  Local    -192.91038  -225.17676   256.60970   -26.31591    55.85246  -105.12843
  n-local   -24.29820   -26.37715   -28.63645    -1.19491    -1.01720     1.67814
  augment    -2.94416    -2.95599    -2.75691    -0.02909     0.02301    -0.05219
  Kinetic   476.32690   488.11885   568.12312    -0.09934    15.23584   -28.12793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.87208     0.74665    31.01360     3.54265     8.78005   -15.41058
  in kB    -435.38399    25.25463  1049.00150   119.82621   296.97551  -521.24621
  external pressure =      212.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.123E+02 0.147E+01 -.553E+01   0.123E+02 -.148E+01 0.566E+01   -.590E-01 -.304E-01 -.280E+00   -.121E-03 -.260E-03 -.170E-03
   0.123E+02 -.147E+01 0.553E+01   -.123E+02 0.148E+01 -.566E+01   0.590E-01 0.304E-01 0.280E+00   0.121E-03 0.260E-03 0.170E-03
   -.123E+02 0.147E+01 -.553E+01   0.123E+02 -.148E+01 0.566E+01   -.590E-01 -.304E-01 -.280E+00   -.121E-03 -.260E-03 -.170E-03
   0.123E+02 -.147E+01 0.553E+01   -.123E+02 0.148E+01 -.566E+01   0.590E-01 0.304E-01 0.280E+00   0.121E-03 0.260E-03 0.170E-03
   -.123E+02 0.147E+01 -.553E+01   0.123E+02 -.148E+01 0.566E+01   -.590E-01 -.304E-01 -.280E+00   -.121E-03 -.260E-03 -.170E-03
   0.123E+02 -.147E+01 0.553E+01   -.123E+02 0.148E+01 -.566E+01   0.590E-01 0.304E-01 0.280E+00   0.121E-03 0.260E-03 0.170E-03
   -.123E+02 0.147E+01 -.553E+01   0.123E+02 -.148E+01 0.566E+01   -.590E-01 -.304E-01 -.280E+00   -.121E-03 -.260E-03 -.170E-03
   0.123E+02 -.147E+01 0.553E+01   -.123E+02 0.148E+01 -.566E+01   0.590E-01 0.304E-01 0.280E+00   0.121E-03 0.260E-03 0.170E-03
 -----------------------------------------------------------------------------------------------
   -.472E-13 0.653E-12 0.225E-11   -.391E-13 -.688E-14 -.888E-15   -.208E-16 0.104E-16 -.111E-15   0.846E-14 0.561E-14 -.462E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80462     -2.01796     -1.17712        -0.044158     -0.039588     -0.147117
      2.18623     -2.51021     -0.80462         0.044158      0.039588      0.147117
      2.08587     -0.62544      1.16592        -0.044158     -0.039588     -0.147117
      3.46749     -1.11769      1.53842         0.044158      0.039588      0.147117
      1.63832      0.26706     -1.30213        -0.044158     -0.039588     -0.147117
      3.01993     -0.22519     -0.92963         0.044158      0.039588      0.147117
      3.26993     -1.62270     -0.63900        -0.044158     -0.039588     -0.147117
      4.65155     -2.11495     -0.26650         0.044158      0.039588      0.147117
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.70141931 eV

  energy  without entropy=      -66.69850897  energy(sigma->0) =      -66.69996414
 
 d Force = 0.5079351E-02[ 0.403E-02, 0.613E-02]  d Energy = 0.5130723E-02-0.514E-04
 d Force =-0.3586866E-01[-0.267E-01,-0.451E-01]  d Ewald  =-0.3587268E-01 0.402E-05


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


    POTLOK:  cpu time    0.0363: real time    0.0363


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




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


    WAVPRE:  cpu time    0.0078: real time    0.0078
    FEWALD:  cpu time    0.0002: real time    0.0001
    ORTHCH:  cpu time    0.0281: real time    0.0281
     LOOP+:  cpu time    3.8552: real time    3.8575


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0349
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.7143: real time    0.7143
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0730: real time    0.0730
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8270: real time    0.8270

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) :-0.2693754E-02  (-0.9272819E-01)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7421375 magnetization 

 Broyden mixing:
  rms(total) = 0.12545E-01    rms(broyden)= 0.12530E-01
  rms(prec ) = 0.21635E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.37238991
  -Hartree energ DENC   =      -116.48604847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10855171
  PAW double counting   =      3127.86469105    -3133.28710850
  entropy T*S    EENTRO =        -0.00207998
  eigenvalues    EBANDS =         5.27806001
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70411389 eV

  energy without entropy =      -66.70203390  energy(sigma->0) =      -66.70307390


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0408
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.9054: real time    0.9057
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0571: real time    0.0571
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.0081: real time    1.0084

 eigenvalue-minimisations  :  1862
 total energy-change (2. order) :-0.3876405E-03  (-0.5619685E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7422635 magnetization 

 Broyden mixing:
  rms(total) = 0.87454E-02    rms(broyden)= 0.87444E-02
  rms(prec ) = 0.14539E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0533
  2.0533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.37238991
  -Hartree energ DENC   =      -116.48919324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.10885633
  PAW double counting   =      3128.48012945    -3133.90245319
  entropy T*S    EENTRO =        -0.00207258
  eigenvalues    EBANDS =         5.28041140
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70450153 eV

  energy without entropy =      -66.70242895  energy(sigma->0) =      -66.70346524


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.0325
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.6309: real time    0.6309
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0483: real time    0.0483
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7159: real time    0.7159

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) : 0.8438438E-04  (-0.3173719E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7422223 magnetization 

 Broyden mixing:
  rms(total) = 0.15287E-02    rms(broyden)= 0.15285E-02
  rms(prec ) = 0.29577E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5751
  1.0458  2.1043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.37238991
  -Hartree energ DENC   =      -116.50556330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11025979
  PAW double counting   =      3128.57919157    -3134.00227876
  entropy T*S    EENTRO =        -0.00206427
  eigenvalues    EBANDS =         5.29621753
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70441715 eV

  energy without entropy =      -66.70235287  energy(sigma->0) =      -66.70338501


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0286: real time    0.0286
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5808: real time    0.5808
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0488: real time    0.0488
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6618: real time    0.6618

 eigenvalue-minimisations  :  1698
 total energy-change (2. order) : 0.3401768E-05  (-0.3456453E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7422268 magnetization 

 Broyden mixing:
  rms(total) = 0.58369E-03    rms(broyden)= 0.58367E-03
  rms(prec ) = 0.81506E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7029
  1.0589  1.9914  2.0584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.37238991
  -Hartree energ DENC   =      -116.50272510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11001547
  PAW double counting   =      3128.59820357    -3134.02112958
  entropy T*S    EENTRO =        -0.00206584
  eigenvalues    EBANDS =         5.29346744
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70441374 eV

  energy without entropy =      -66.70234790  energy(sigma->0) =      -66.70338082


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




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0297: real time    0.0297
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.4840: real time    0.4843
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5165: real time    0.5168

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.6326964E-06  (-0.6665733E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7422268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.37238991
  -Hartree energ DENC   =      -116.50283398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11002565
  PAW double counting   =      3128.62924734    -3134.05213739
  entropy T*S    EENTRO =        -0.00206606
  eigenvalues    EBANDS =         5.29352977
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70441438 eV

  energy without entropy =      -66.70234832  energy(sigma->0) =      -66.70338135


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2573       2 -46.2573       3 -46.2573       4 -46.2573       5 -46.2573
       6 -46.2573       7 -46.2573       8 -46.2573
 
 
 
 E-fermi :  10.1235     XC(G=0): -13.0746     alpha+bet :-16.9267

 Fermi energy:        10.1234738131

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5535      2.00000
      2      -7.3376      2.00000
      3      -5.7734      2.00000
      4      -3.8891      2.00000
      5      -2.9079      2.00000
      6      -1.9540      2.00000
      7      -1.7202      2.00000
      8       0.8279      2.00000
      9       1.4501      2.00000
     10       3.4567      2.00000
     11       3.8952      2.00000
     12       4.8679      2.00000
     13       5.6725      2.00000
     14       5.9380      2.00000
     15       6.4747      2.00000
     16       8.4821      2.00000
     17       9.0898      2.00000
     18      10.6959      0.00000
     19      14.6796      0.00000
     20      15.5384      0.00000
     21      16.1646      0.00000
     22      16.6547      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0279      2.00000
      2      -7.3890      2.00000
      3      -6.4789      2.00000
      4      -4.5245      2.00000
      5      -3.2013      2.00000
      6      -1.3949      2.00000
      7      -0.6408      2.00000
      8       0.0261      2.00000
      9       1.8625      2.00000
     10       2.0696      2.00000
     11       2.2775      2.00000
     12       3.0485      2.00000
     13       4.3113      2.00000
     14       4.9815      2.00000
     15       5.5622      2.00000
     16       6.0709      2.00000
     17      13.1497      0.00000
     18      14.2195      0.00000
     19      14.4055      0.00000
     20      16.6682      0.00000
     21      17.9092      0.00000
     22      18.5349      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1586      2.00000
      2      -7.2254      2.00000
      3      -5.6740      2.00000
      4      -5.6203      2.00000
      5      -2.9881      2.00000
      6      -0.9065      2.00000
      7      -0.4141      2.00000
      8       0.7543      2.00000
      9       0.8625      2.00000
     10       1.7193      2.00000
     11       2.1451      2.00000
     12       2.3683      2.00000
     13       3.9819      2.00000
     14       4.0478      2.00000
     15       6.8439      2.00000
     16       7.0923      2.00000
     17      12.2429      0.00000
     18      15.5202      0.00000
     19      15.8664      0.00000
     20      16.4756      0.00000
     21      16.6511      0.00000
     22      17.1832      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6001      2.00000
      2      -7.1089      2.00000
      3      -5.9375      2.00000
      4      -3.9364      2.00000
      5      -3.3058      2.00000
      6      -1.4654      2.00000
      7      -1.0712      2.00000
      8       0.7724      2.00000
      9       1.7822      2.00000
     10       2.7480      2.00000
     11       3.3351      2.00000
     12       3.8102      2.00000
     13       4.7784      2.00000
     14       5.4754      2.00000
     15       8.8623      2.00000
     16       8.9896      2.00000
     17       9.0710      2.00000
     18      12.7389      0.00000
     19      13.5142      0.00000
     20      14.4956      0.00000
     21      15.3080      0.00000
     22      16.5427      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6304      2.00000
      2      -9.4625      2.00000
      3      -5.5504      2.00000
      4      -3.9232      2.00000
      5      -2.1601      2.00000
      6      -1.5385      2.00000
      7       0.5669      2.00000
      8       0.6057      2.00000
      9       1.0984      2.00000
     10       2.2934      2.00000
     11       3.2534      2.00000
     12       4.2545      2.00000
     13       4.6458      2.00000
     14       5.5569      2.00000
     15       6.4937      2.00000
     16       9.2769      2.00000
     17      10.6658      0.00000
     18      10.7205      0.00000
     19      13.8595      0.00000
     20      16.3114      0.00000
     21      17.5741      0.00000
     22      17.6129      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0601      2.00000
      2      -8.3013      2.00000
      3      -6.8035      2.00000
      4      -5.0782      2.00000
      5      -3.8379      2.00000
      6      -1.0266      2.00000
      7       0.5146      2.00000
      8       0.8983      2.00000
      9       1.3595      2.00000
     10       1.9749      2.00000
     11       2.6469      2.00000
     12       2.8601      2.00000
     13       3.4881      2.00000
     14       3.7580      2.00000
     15       7.7443      2.00000
     16       8.1443      2.00000
     17      12.0764      0.00000
     18      12.0901      0.00000
     19      14.6628      0.00000
     20      16.6236      0.00000
     21      16.8857      0.00000
     22      19.6455      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3845      2.00000
      2      -7.7494      2.00000
      3      -6.5693      2.00000
      4      -6.2203      2.00000
      5      -1.5997      2.00000
      6      -0.9077      2.00000
      7      -0.2688      2.00000
      8       0.5905      2.00000
      9       0.7482      2.00000
     10       0.9885      2.00000
     11       1.2074      2.00000
     12       3.5016      2.00000
     13       3.7319      2.00000
     14       5.9469      2.00000
     15       6.7456      2.00000
     16       8.7830      2.00000
     17      10.3884      0.00018
     18      14.2486      0.00000
     19      15.2003      0.00000
     20      15.7180      0.00000
     21      17.1988      0.00000
     22      17.6770      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7364      2.00000
      2      -9.3118      2.00000
      3      -5.9535      2.00000
      4      -3.1482      2.00000
      5      -2.0935      2.00000
      6      -0.7066      2.00000
      7      -0.3470      2.00000
      8      -0.1453      2.00000
      9       1.8885      2.00000
     10       2.4562      2.00000
     11       3.0223      2.00000
     12       3.0565      2.00000
     13       3.9053      2.00000
     14       5.5151      2.00000
     15       8.6583      2.00000
     16       8.6937      2.00000
     17       9.2061      2.00000
     18      13.6224      0.00000
     19      14.4615      0.00000
     20      15.9884      0.00000
     21      16.6745      0.00000
     22      17.1511      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9496      2.00000
      2      -8.9256      2.00000
      3      -4.6692      2.00000
      4      -4.2895      2.00000
      5      -3.1293      2.00000
      6      -2.5217      2.00000
      7      -0.9106      2.00000
      8       1.5164      2.00000
      9       2.3783      2.00000
     10       3.5919      2.00000
     11       3.6595      2.00000
     12       3.9612      2.00000
     13       5.4186      2.00000
     14       5.6731      2.00000
     15       6.1773      2.00000
     16       8.2093      2.00000
     17       9.9723      1.96749
     18      12.1752      0.00000
     19      13.4940      0.00000
     20      15.2546      0.00000
     21      16.3618      0.00000
     22      16.4503      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6069      2.00000
      2      -7.3488      2.00000
      3      -6.4460      2.00000
      4      -5.6501      2.00000
      5      -2.9502      2.00000
      6      -2.6697      2.00000
      7      -1.4386      2.00000
      8       1.9287      2.00000
      9       2.1302      2.00000
     10       2.1607      2.00000
     11       2.5651      2.00000
     12       3.2516      2.00000
     13       4.2563      2.00000
     14       5.0369      2.00000
     15       5.8961      2.00000
     16       9.2725      2.00000
     17      10.7744      0.00000
     18      13.2922      0.00000
     19      15.0209      0.00000
     20      15.6594      0.00000
     21      16.3268      0.00000
     22      16.8725      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3258      2.00000
      2      -7.8783      2.00000
      3      -7.2729      2.00000
      4      -4.7188      2.00000
      5      -2.5291      2.00000
      6      -0.5144      2.00000
      7      -0.3535      2.00000
      8      -0.2650      2.00000
      9       0.0136      2.00000
     10       1.4413      2.00000
     11       2.3804      2.00000
     12       3.0838      2.00000
     13       4.2614      2.00000
     14       5.3861      2.00000
     15       6.2704      2.00000
     16       9.9221      1.99560
     17      11.0834      0.00000
     18      14.0659      0.00000
     19      15.7147      0.00000
     20      16.4860      0.00000
     21      16.6996      0.00000
     22      17.2172      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8735      2.00000
      2      -9.0954      2.00000
      3      -5.5081      2.00000
      4      -4.1470      2.00000
      5      -2.2493      2.00000
      6      -0.3083      2.00000
      7      -0.1957      2.00000
      8       0.5241      2.00000
      9       1.3302      2.00000
     10       2.2934      2.00000
     11       2.5571      2.00000
     12       2.6882      2.00000
     13       4.1623      2.00000
     14       6.9802      2.00000
     15       8.4675      2.00000
     16       8.9778      2.00000
     17       9.4142      2.00000
     18      12.3118      0.00000
     19      14.5667      0.00000
     20      14.9329      0.00000
     21      16.2026      0.00000
     22      17.7884      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6592      2.00000
      2      -6.6781      2.00000
      3      -5.2976      2.00000
      4      -3.8818      2.00000
      5      -3.5796      2.00000
      6      -3.1049      2.00000
      7      -2.7501      2.00000
      8       1.9136      2.00000
      9       2.5863      2.00000
     10       3.2369      2.00000
     11       4.8792      2.00000
     12       4.9415      2.00000
     13       5.6261      2.00000
     14       6.5246      2.00000
     15       6.6078      2.00000
     16       7.2269      2.00000
     17       8.7977      2.00000
     18      11.8169      0.00000
     19      13.4103      0.00000
     20      14.4160      0.00000
     21      15.2374      0.00000
     22      16.1034      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2057      2.00000
      2      -7.2759      2.00000
      3      -5.3709      2.00000
      4      -4.4474      2.00000
      5      -3.5406      2.00000
      6      -3.3092      2.00000
      7      -1.3987      2.00000
      8       0.8020      2.00000
      9       1.7231      2.00000
     10       2.7850      2.00000
     11       3.3494      2.00000
     12       3.5372      2.00000
     13       3.7488      2.00000
     14       4.9774      2.00000
     15       5.3277      2.00000
     16       6.9956      2.00000
     17      11.7189      0.00000
     18      15.3101      0.00000
     19      15.6458      0.00000
     20      15.7568      0.00000
     21      15.9222      0.00000
     22      17.0519      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1418      2.00000
      2      -7.5559      2.00000
      3      -5.8423      2.00000
      4      -4.6638      2.00000
      5      -2.4820      2.00000
      6      -1.9419      2.00000
      7      -0.6007      2.00000
      8      -0.1684      2.00000
      9       1.2327      2.00000
     10       1.3207      2.00000
     11       2.7139      2.00000
     12       3.3029      2.00000
     13       3.4875      2.00000
     14       4.3402      2.00000
     15       5.6569      2.00000
     16       8.6828      2.00000
     17      13.4314      0.00000
     18      14.1448      0.00000
     19      14.9768      0.00000
     20      15.7123      0.00000
     21      16.5809      0.00000
     22      17.6541      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6467      2.00000
      2      -6.8684      2.00000
      3      -5.3248      2.00000
      4      -4.8078      2.00000
      5      -3.5610      2.00000
      6      -2.1316      2.00000
      7       0.0613      2.00000
      8       1.5344      2.00000
      9       1.6157      2.00000
     10       1.8976      2.00000
     11       2.1682      2.00000
     12       4.2076      2.00000
     13       5.8008      2.00000
     14       5.8924      2.00000
     15       8.5439      2.00000
     16       9.3748      2.00000
     17      10.3496      0.00139
     18      10.6285      0.00000
     19      13.0825      0.00000
     20      13.6184      0.00000
     21      16.4829      0.00000
     22      17.6651      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4021      2.00000
      2      -8.6738      2.00000
      3      -6.9505      2.00000
      4      -3.7468      2.00000
      5      -2.8889      2.00000
      6      -1.3924      2.00000
      7      -1.0382      2.00000
      8       0.6493      2.00000
      9       2.6866      2.00000
     10       2.7481      2.00000
     11       3.4316      2.00000
     12       3.7993      2.00000
     13       4.6002      2.00000
     14       6.6095      2.00000
     15       7.1176      2.00000
     16       7.8516      2.00000
     17      10.2122      0.20971
     18      12.4171      0.00000
     19      13.8164      0.00000
     20      15.5987      0.00000
     21      17.2973      0.00000
     22      17.7064      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9114      2.00000
      2      -7.2874      2.00000
      3      -6.6924      2.00000
      4      -6.3503      2.00000
      5      -2.3806      2.00000
      6      -2.3363      2.00000
      7      -0.4674      2.00000
      8       0.0420      2.00000
      9       0.2358      2.00000
     10       0.9815      2.00000
     11       1.5371      2.00000
     12       3.9217      2.00000
     13       4.6625      2.00000
     14       5.0057      2.00000
     15       8.9772      2.00000
     16       9.2916      2.00000
     17      12.6930      0.00000
     18      14.0102      0.00000
     19      14.0670      0.00000
     20      17.1545      0.00000
     21      18.0131      0.00000
     22      18.1369      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0801      2.00000
      2      -7.5716      2.00000
      3      -6.4114      2.00000
      4      -5.3112      2.00000
      5      -4.3181      2.00000
      6      -0.7869      2.00000
      7      -0.5396      2.00000
      8      -0.1150      2.00000
      9       0.0978      2.00000
     10       1.9573      2.00000
     11       2.2122      2.00000
     12       2.4298      2.00000
     13       3.7287      2.00000
     14       4.0115      2.00000
     15      10.0290      1.81853
     16      10.5694      0.00000
     17      13.5240      0.00000
     18      13.6828      0.00000
     19      14.2870      0.00000
     20      16.5849      0.00000
     21      16.8216      0.00000
     22      17.3979      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4762      2.00000
      2      -8.6853      2.00000
      3      -6.6313      2.00000
      4      -4.4631      2.00000
      5      -2.1276      2.00000
      6      -1.9276      2.00000
      7      -0.0204      2.00000
      8       1.3285      2.00000
      9       2.3411      2.00000
     10       2.6086      2.00000
     11       2.7495      2.00000
     12       3.4434      2.00000
     13       4.0613      2.00000
     14       4.3666      2.00000
     15       7.9930      2.00000
     16       9.7495      2.00000
     17      11.3489      0.00000
     18      13.6092      0.00000
     19      13.9701      0.00000
     20      14.4376      0.00000
     21      15.8792      0.00000
     22      16.0397      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3422      2.00000
      2      -8.8435      2.00000
      3      -8.2398      2.00000
      4      -5.4544      2.00000
      5      -1.9933      2.00000
      6      -0.3859      2.00000
      7       0.2748      2.00000
      8       1.3143      2.00000
      9       1.7521      2.00000
     10       2.9482      2.00000
     11       3.1062      2.00000
     12       3.7165      2.00000
     13       4.1857      2.00000
     14       6.8861      2.00000
     15       7.0686      2.00000
     16       8.3586      2.00000
     17      10.3443      0.00179
     18      11.1716      0.00000
     19      13.1818      0.00000
     20      16.0634      0.00000
     21      17.3348      0.00000
     22      18.9288      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9711      2.00000
      2      -7.8022      2.00000
      3      -6.8338      2.00000
      4      -5.6784      2.00000
      5      -4.0822      2.00000
      6      -3.9646      2.00000
      7      -1.0524      2.00000
      8      -0.9508      2.00000
      9       1.6551      2.00000
     10       2.5220      2.00000
     11       3.5038      2.00000
     12       4.0817      2.00000
     13       5.6422      2.00000
     14       6.3146      2.00000
     15       7.9307      2.00000
     16      10.6833      0.00000
     17      10.8867      0.00000
     18      13.2817      0.00000
     19      13.3067      0.00000
     20      15.8998      0.00000
     21      16.0453      0.00000
     22      17.3985      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1652      2.00000
      2      -7.6645      2.00000
      3      -7.1697      2.00000
      4      -5.3525      2.00000
      5      -3.8344      2.00000
      6      -3.1117      2.00000
      7      -1.7138      2.00000
      8      -1.4481      2.00000
      9       1.9618      2.00000
     10       2.6488      2.00000
     11       2.9402      2.00000
     12       4.3936      2.00000
     13       5.0618      2.00000
     14       5.1801      2.00000
     15       9.4268      2.00000
     16      10.7979      0.00000
     17      11.4639      0.00000
     18      13.8112      0.00000
     19      13.9742      0.00000
     20      14.5935      0.00000
     21      15.2788      0.00000
     22      17.4469      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4756      2.00000
      2      -8.6732      2.00000
      3      -8.3671      2.00000
      4      -5.3049      2.00000
      5      -1.7042      2.00000
      6      -0.3072      2.00000
      7       1.0860      2.00000
      8       1.2868      2.00000
      9       1.8500      2.00000
     10       1.9778      2.00000
     11       2.5615      2.00000
     12       3.1845      2.00000
     13       4.1338      2.00000
     14       5.2771      2.00000
     15       7.9019      2.00000
     16       9.9226      1.99550
     17      10.2780      0.02882
     18      12.0663      0.00000
     19      14.7634      0.00000
     20      14.8441      0.00000
     21      16.8715      0.00000
     22      16.9328      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1279      2.00000
      2      -7.5381      2.00000
      3      -7.2190      2.00000
      4      -7.0650      2.00000
      5      -1.6671      2.00000
      6      -1.3708      2.00000
      7      -1.0534      2.00000
      8       2.2646      2.00000
      9       2.7262      2.00000
     10       3.0749      2.00000
     11       3.3165      2.00000
     12       4.7434      2.00000
     13       5.3194      2.00000
     14       6.1583      2.00000
     15       6.4115      2.00000
     16       7.1580      2.00000
     17      11.3779      0.00000
     18      12.2248      0.00000
     19      12.3507      0.00000
     20      15.4634      0.00000
     21      15.8652      0.00000
     22      16.5527      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9166      2.00000
      2      -6.0783      2.00000
      3      -6.0623      2.00000
      4      -6.0368      2.00000
      5      -5.0024      2.00000
      6      -3.8877      2.00000
      7      -2.9628      2.00000
      8      -0.3791      2.00000
      9       2.3275      2.00000
     10       2.8839      2.00000
     11       3.6907      2.00000
     12       4.6364      2.00000
     13       5.5176      2.00000
     14       6.2544      2.00000
     15       7.5772      2.00000
     16      11.6156      0.00000
     17      11.9020      0.00000
     18      12.1736      0.00000
     19      13.8196      0.00000
     20      14.6756      0.00000
     21      14.9850      0.00000
     22      16.2495      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5621      2.00000
      2      -7.4658      2.00000
      3      -6.5564      2.00000
      4      -5.7720      2.00000
      5      -3.2562      2.00000
      6      -2.7618      2.00000
      7      -2.5927      2.00000
      8      -1.7255      2.00000
      9       1.1186      2.00000
     10       2.6953      2.00000
     11       3.4768      2.00000
     12       4.5926      2.00000
     13       5.2527      2.00000
     14       5.7854      2.00000
     15       9.2966      2.00000
     16      10.4309      0.00001
     17      11.5515      0.00000
     18      13.5120      0.00000
     19      14.8964      0.00000
     20      14.9464      0.00000
     21      15.9172      0.00000
     22      16.4450      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0613      2.00000
      2      -7.7265      2.00000
      3      -7.3829      2.00000
      4      -7.0891      2.00000
      5      -0.6678      2.00000
      6       0.1810      2.00000
      7       0.5374      2.00000
      8       1.0212      2.00000
      9       1.0796      2.00000
     10       1.2751      2.00000
     11       2.5409      2.00000
     12       3.3593      2.00000
     13       4.2519      2.00000
     14       8.0755      2.00000
     15       8.3316      2.00000
     16       8.7136      2.00000
     17       9.9576      1.98099
     18      11.2925      0.00000
     19      13.6968      0.00000
     20      15.3997      0.00000
     21      16.0523      0.00000
     22      17.8251      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6632      2.00000
      2      -8.3286      2.00000
      3      -5.5541      2.00000
      4      -5.2768      2.00000
      5      -3.4841      2.00000
      6      -2.5212      2.00000
      7       0.0554      2.00000
      8       0.6959      2.00000
      9       2.8584      2.00000
     10       3.0252      2.00000
     11       4.0446      2.00000
     12       4.6157      2.00000
     13       5.4289      2.00000
     14       5.7263      2.00000
     15       6.2851      2.00000
     16       7.7747      2.00000
     17      11.3041      0.00000
     18      11.8156      0.00000
     19      13.9702      0.00000
     20      15.5603      0.00000
     21      16.0083      0.00000
     22      16.1428      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2727      2.00000
      2      -7.0060      2.00000
      3      -6.4190      2.00000
      4      -5.4326      2.00000
      5      -3.5541      2.00000
      6      -2.7297      2.00000
      7      -2.2538      2.00000
      8       1.0366      2.00000
      9       1.2666      2.00000
     10       1.3570      2.00000
     11       1.5331      2.00000
     12       3.9600      2.00000
     13       4.4169      2.00000
     14       5.8872      2.00000
     15       8.0330      2.00000
     16      10.4644      0.00000
     17      12.1428      0.00000
     18      14.3823      0.00000
     19      15.1097      0.00000
     20      15.8495      0.00000
     21      16.6510      0.00000
     22      17.3453      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2157      2.00000
      2      -7.1041      2.00000
      3      -6.9541      2.00000
      4      -4.7849      2.00000
      5      -4.0755      2.00000
      6      -1.2005      2.00000
      7      -0.8796      2.00000
      8      -0.5801      2.00000
      9      -0.4254      2.00000
     10       2.2766      2.00000
     11       2.5333      2.00000
     12       2.9465      2.00000
     13       3.4186      2.00000
     14       4.6399      2.00000
     15       9.7003      2.00000
     16      10.8709      0.00000
     17      13.4275      0.00000
     18      13.9988      0.00000
     19      14.7804      0.00000
     20      15.7729      0.00000
     21      17.0979      0.00000
     22      18.2621      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6732      2.00000
      2      -8.2600      2.00000
      3      -5.9235      2.00000
      4      -5.5766      2.00000
      5      -3.2717      2.00000
      6      -0.2494      2.00000
      7       0.4621      2.00000
      8       1.3223      2.00000
      9       1.5315      2.00000
     10       2.1390      2.00000
     11       2.4562      2.00000
     12       2.4964      2.00000
     13       4.6935      2.00000
     14       6.0870      2.00000
     15       8.7077      2.00000
     16       9.0536      2.00000
     17      11.7647      0.00000
     18      12.2561      0.00000
     19      13.0689      0.00000
     20      15.7000      0.00000
     21      15.7052      0.00000
     22      17.0172      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
  9.490  12.603   0.000   0.000   0.000   0.000   0.000   0.000
 12.603  16.737  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -3.710   0.001  -0.001   7.262  -0.001   0.001
  0.000   0.000   0.001  -3.703  -0.002  -0.001   7.253   0.003
  0.000   0.000  -0.001  -0.002  -3.710   0.001   0.003   7.263
  0.000   0.000   7.262  -0.001   0.001 -16.313   0.002  -0.000
  0.000   0.000  -0.001   7.253   0.003   0.002 -16.301  -0.004
  0.000   0.000   0.001   0.003   7.263  -0.000  -0.004 -16.316
 total augmentation occupancy for first ion, spin component:           1
  7.579  -3.326  -0.017  -0.068  -0.209  -0.001  -0.010  -0.031
 -3.326   1.544   0.009   0.039   0.118   0.000   0.005   0.016
 -0.017   0.009   1.739  -0.050   0.072   0.157  -0.011   0.008
 -0.068   0.039  -0.050   1.280   0.089  -0.011   0.074   0.020
 -0.209   0.118   0.072   0.089   1.675   0.008   0.020   0.153
 -0.001   0.000   0.157  -0.011   0.008   0.016  -0.001   0.001
 -0.010   0.005  -0.011   0.074   0.020  -0.001   0.006   0.002
 -0.031   0.016   0.008   0.020   0.153   0.001   0.002   0.016


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


    CHARGE:  cpu time    0.0555: real time    0.0555
    FORLOC:  cpu time    0.0028: real time    0.0028
    FORNL :  cpu time    0.1454: real time    0.1454
    STRESS:  cpu time    0.3469: real time    0.3469
    FORCOR:  cpu time    0.0369: real time    0.0369
    FORHAR:  cpu time    0.0093: real time    0.0093
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -320.27543  -295.84975  -734.24905    28.14470   -51.83684    96.72165
  Hartree    64.36446    70.70165   -18.56313     3.29453    -9.65026    17.96240
  E(xc)    -120.60234  -120.65230  -122.04839     0.02177    -0.14129     0.32422
  Local    -195.86112  -223.60803   257.96592   -26.55037    56.11816  -104.11815
  n-local   -24.29712   -26.41016   -28.66351    -1.19363    -1.03392     1.68040
  augment    -2.94923    -2.95446    -2.75680    -0.02969     0.02340    -0.05052
  Kinetic   475.66762   488.47163   568.50394    -0.14395    15.50343   -27.81779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.96327     0.68847    31.17889     3.54335     8.98270   -15.29779
  in kB    -438.46840    23.28686  1054.59219   119.84996   303.83014  -517.43129
  external pressure =      213.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.125E+02 0.131E+01 -.431E+01   0.126E+02 -.126E+01 0.432E+01   -.137E+00 0.411E-01 -.420E-01   -.353E-05 0.422E-04 0.121E-03
   0.125E+02 -.131E+01 0.431E+01   -.126E+02 0.126E+01 -.432E+01   0.137E+00 -.411E-01 0.420E-01   0.353E-05 -.422E-04 -.121E-03
   -.125E+02 0.131E+01 -.431E+01   0.126E+02 -.126E+01 0.432E+01   -.137E+00 0.411E-01 -.420E-01   -.353E-05 0.422E-04 0.121E-03
   0.125E+02 -.131E+01 0.431E+01   -.126E+02 0.126E+01 -.432E+01   0.137E+00 -.411E-01 0.420E-01   0.353E-05 -.422E-04 -.121E-03
   -.125E+02 0.131E+01 -.431E+01   0.126E+02 -.126E+01 0.432E+01   -.137E+00 0.411E-01 -.420E-01   -.353E-05 0.422E-04 0.121E-03
   0.125E+02 -.131E+01 0.431E+01   -.126E+02 0.126E+01 -.432E+01   0.137E+00 -.411E-01 0.420E-01   0.353E-05 -.422E-04 -.121E-03
   -.125E+02 0.131E+01 -.431E+01   0.126E+02 -.126E+01 0.432E+01   -.137E+00 0.411E-01 -.420E-01   -.353E-05 0.422E-04 0.121E-03
   0.125E+02 -.131E+01 0.431E+01   -.126E+02 0.126E+01 -.432E+01   0.137E+00 -.411E-01 0.420E-01   0.353E-05 -.422E-04 -.121E-03
 -----------------------------------------------------------------------------------------------
   0.437E-12 -.102E-11 -.271E-11   -.142E-13 0.822E-14 -.355E-14   0.833E-16 -.139E-16 -.139E-16   0.323E-14 0.118E-13 0.146E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80696     -2.02035     -1.18404        -0.123326      0.093506     -0.033937
      2.18389     -2.50781     -0.79771         0.123326     -0.093506      0.033937
      2.08822     -0.62783      1.15901        -0.123326      0.093506     -0.033937
      3.46514     -1.11529      1.54533         0.123326     -0.093506      0.033937
      1.64066      0.26466     -1.30905        -0.123326      0.093506     -0.033937
      3.01759     -0.22280     -0.92272         0.123326     -0.093506      0.033937
      3.27228     -1.62510     -0.64592        -0.123326      0.093506     -0.033937
      4.64920     -2.11256     -0.25959         0.123326     -0.093506      0.033937
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.70441438 eV

  energy  without entropy=      -66.70234832  energy(sigma->0) =      -66.70338135
 
 d Force = 0.2918975E-02[-0.223E-02, 0.807E-02]  d Energy = 0.2995065E-02-0.761E-04
 d Force =-0.1634236E-01[ 0.206E-01,-0.533E-01]  d Ewald  =-0.1636146E-01 0.191E-04


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


    POTLOK:  cpu time    0.0395: real time    0.0395


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




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


    WAVPRE:  cpu time    0.0084: real time    0.0084
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0313: real time    0.0313
     LOOP+:  cpu time    4.4119: real time    4.4125


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0386
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.7218: real time    0.7218
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0733: real time    0.0733
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8388: real time    0.8389

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) :-0.2236945E-03  (-0.4346852E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7421774 magnetization 

 Broyden mixing:
  rms(total) = 0.27009E-02    rms(broyden)= 0.26977E-02
  rms(prec ) = 0.46506E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.36965961
  -Hartree energ DENC   =      -116.50457350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11018076
  PAW double counting   =      3128.63405056    -3134.05693339
  entropy T*S    EENTRO =        -0.00212180
  eigenvalues    EBANDS =         5.29220933
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70463744 eV

  energy without entropy =      -66.70251564  energy(sigma->0) =      -66.70357654


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0415
    SETDIJ:  cpu time    0.0036: real time    0.0035
     EDDAV:  cpu time    0.7971: real time    0.7974
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0495: real time    0.0495
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8929: real time    0.8932

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1794998E-04  (-0.2601757E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7421958 magnetization 

 Broyden mixing:
  rms(total) = 0.18792E-02    rms(broyden)= 0.18790E-02
  rms(prec ) = 0.31214E-02
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.36965961
  -Hartree energ DENC   =      -116.50342516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11007249
  PAW double counting   =      3128.60666509    -3134.02949994
  entropy T*S    EENTRO =        -0.00212300
  eigenvalues    EBANDS =         5.29110453
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70465539 eV

  energy without entropy =      -66.70253239  energy(sigma->0) =      -66.70359389


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0300: real time    0.0300
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5761: real time    0.5761
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0488: real time    0.0488
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.6589: real time    0.6589

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.3874645E-05  (-0.1469668E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7421985 magnetization 

 Broyden mixing:
  rms(total) = 0.33561E-03    rms(broyden)= 0.33557E-03
  rms(prec ) = 0.65011E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5749
  1.0476  2.1023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.36965961
  -Hartree energ DENC   =      -116.50333412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11004514
  PAW double counting   =      3128.59045929    -3134.01328951
  entropy T*S    EENTRO =        -0.00212473
  eigenvalues    EBANDS =         5.29104182
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70465151 eV

  energy without entropy =      -66.70252678  energy(sigma->0) =      -66.70358915


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0292: real time    0.0293
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.4998: real time    0.4998
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5319: real time    0.5319

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) : 0.1900112E-06  (-0.1567053E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7421985 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.36965961
  -Hartree energ DENC   =      -116.50328196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11004310
  PAW double counting   =      3128.59038106    -3134.01321216
  entropy T*S    EENTRO =        -0.00212441
  eigenvalues    EBANDS =         5.29099245
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70465132 eV

  energy without entropy =      -66.70252692  energy(sigma->0) =      -66.70358912


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2574       2 -46.2574       3 -46.2574       4 -46.2574       5 -46.2574
       6 -46.2574       7 -46.2574       8 -46.2574
 
 
 
 E-fermi :  10.1321     XC(G=0): -13.0746     alpha+bet :-16.9267

 Fermi energy:        10.1321111661

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5536      2.00000
      2      -7.3376      2.00000
      3      -5.7738      2.00000
      4      -3.8887      2.00000
      5      -2.9064      2.00000
      6      -1.9568      2.00000
      7      -1.7221      2.00000
      8       0.8294      2.00000
      9       1.4553      2.00000
     10       3.4546      2.00000
     11       3.8942      2.00000
     12       4.8750      2.00000
     13       5.6658      2.00000
     14       5.9313      2.00000
     15       6.4631      2.00000
     16       8.4845      2.00000
     17       9.0915      2.00000
     18      10.7135      0.00000
     19      14.6792      0.00000
     20      15.5587      0.00000
     21      16.1476      0.00000
     22      16.6548      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0279      2.00000
      2      -7.3891      2.00000
      3      -6.4790      2.00000
      4      -4.5250      2.00000
      5      -3.2025      2.00000
      6      -1.3934      2.00000
      7      -0.6387      2.00000
      8       0.0237      2.00000
      9       1.8620      2.00000
     10       2.0714      2.00000
     11       2.2747      2.00000
     12       3.0536      2.00000
     13       4.3053      2.00000
     14       4.9860      2.00000
     15       5.5607      2.00000
     16       6.0772      2.00000
     17      13.1397      0.00000
     18      14.2219      0.00000
     19      14.3857      0.00000
     20      16.6712      0.00000
     21      17.9200      0.00000
     22      18.5323      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1587      2.00000
      2      -7.2254      2.00000
      3      -5.6742      2.00000
      4      -5.6208      2.00000
      5      -2.9857      2.00000
      6      -0.9086      2.00000
      7      -0.4167      2.00000
      8       0.7554      2.00000
      9       0.8651      2.00000
     10       1.7208      2.00000
     11       2.1409      2.00000
     12       2.3658      2.00000
     13       3.9848      2.00000
     14       4.0531      2.00000
     15       6.8407      2.00000
     16       7.0971      2.00000
     17      12.2295      0.00000
     18      15.5297      0.00000
     19      15.8537      0.00000
     20      16.4827      0.00000
     21      16.6500      0.00000
     22      17.1827      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6002      2.00000
      2      -7.1089      2.00000
      3      -5.9378      2.00000
      4      -3.9365      2.00000
      5      -3.3042      2.00000
      6      -1.4678      2.00000
      7      -1.0699      2.00000
      8       0.7716      2.00000
      9       1.7801      2.00000
     10       2.7532      2.00000
     11       3.3336      2.00000
     12       3.8054      2.00000
     13       4.7790      2.00000
     14       5.4756      2.00000
     15       8.8424      2.00000
     16       8.9908      2.00000
     17       9.0732      2.00000
     18      12.7507      0.00000
     19      13.5531      0.00000
     20      14.4960      0.00000
     21      15.3072      0.00000
     22      16.5463      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6304      2.00000
      2      -9.4625      2.00000
      3      -5.5508      2.00000
      4      -3.9222      2.00000
      5      -2.1646      2.00000
      6      -1.5408      2.00000
      7       0.5689      2.00000
      8       0.6098      2.00000
      9       1.1024      2.00000
     10       2.2978      2.00000
     11       3.2525      2.00000
     12       4.2520      2.00000
     13       4.6414      2.00000
     14       5.5523      2.00000
     15       6.4835      2.00000
     16       9.2747      2.00000
     17      10.6682      0.00000
     18      10.7363      0.00000
     19      13.8587      0.00000
     20      16.3222      0.00000
     21      17.5825      0.00000
     22      17.6152      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0601      2.00000
      2      -8.3014      2.00000
      3      -6.8036      2.00000
      4      -5.0793      2.00000
      5      -3.8366      2.00000
      6      -1.0296      2.00000
      7       0.5146      2.00000
      8       0.9028      2.00000
      9       1.3573      2.00000
     10       1.9772      2.00000
     11       2.6463      2.00000
     12       2.8552      2.00000
     13       3.4873      2.00000
     14       3.7649      2.00000
     15       7.7539      2.00000
     16       8.1432      2.00000
     17      12.0568      0.00000
     18      12.0902      0.00000
     19      14.6555      0.00000
     20      16.6224      0.00000
     21      16.8911      0.00000
     22      19.6406      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3847      2.00000
      2      -7.7494      2.00000
      3      -6.5694      2.00000
      4      -6.2205      2.00000
      5      -1.5977      2.00000
      6      -0.9037      2.00000
      7      -0.2696      2.00000
      8       0.5863      2.00000
      9       0.7462      2.00000
     10       0.9847      2.00000
     11       1.2040      2.00000
     12       3.5049      2.00000
     13       3.7376      2.00000
     14       5.9506      2.00000
     15       6.7561      2.00000
     16       8.7796      2.00000
     17      10.3702      0.00076
     18      14.2540      0.00000
     19      15.2001      0.00000
     20      15.7183      0.00000
     21      17.1908      0.00000
     22      17.6797      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7365      2.00000
      2      -9.3118      2.00000
      3      -5.9537      2.00000
      4      -3.1499      2.00000
      5      -2.0918      2.00000
      6      -0.7060      2.00000
      7      -0.3497      2.00000
      8      -0.1423      2.00000
      9       1.8869      2.00000
     10       2.4528      2.00000
     11       3.0257      2.00000
     12       3.0586      2.00000
     13       3.9033      2.00000
     14       5.5116      2.00000
     15       8.6619      2.00000
     16       8.6924      2.00000
     17       9.1918      2.00000
     18      13.6337      0.00000
     19      14.4928      0.00000
     20      15.9965      0.00000
     21      16.6692      0.00000
     22      17.1505      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9497      2.00000
      2      -8.9256      2.00000
      3      -4.6698      2.00000
      4      -4.2882      2.00000
      5      -3.1334      2.00000
      6      -2.5212      2.00000
      7      -0.9082      2.00000
      8       1.5172      2.00000
      9       2.3836      2.00000
     10       3.5886      2.00000
     11       3.6567      2.00000
     12       3.9655      2.00000
     13       5.4139      2.00000
     14       5.6666      2.00000
     15       6.1753      2.00000
     16       8.1996      2.00000
     17       9.9821      1.96608
     18      12.1817      0.00000
     19      13.5100      0.00000
     20      15.2514      0.00000
     21      16.3654      0.00000
     22      16.4500      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6070      2.00000
      2      -7.3489      2.00000
      3      -6.4462      2.00000
      4      -5.6500      2.00000
      5      -2.9495      2.00000
      6      -2.6727      2.00000
      7      -1.4356      2.00000
      8       1.9254      2.00000
      9       2.1299      2.00000
     10       2.1599      2.00000
     11       2.5646      2.00000
     12       3.2570      2.00000
     13       4.2516      2.00000
     14       5.0440      2.00000
     15       5.8971      2.00000
     16       9.2829      2.00000
     17      10.7603      0.00000
     18      13.2858      0.00000
     19      15.0200      0.00000
     20      15.6597      0.00000
     21      16.3261      0.00000
     22      16.8737      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3258      2.00000
      2      -7.8785      2.00000
      3      -7.2730      2.00000
      4      -4.7201      2.00000
      5      -2.5253      2.00000
      6      -0.5170      2.00000
      7      -0.3521      2.00000
      8      -0.2673      2.00000
      9       0.0128      2.00000
     10       1.4440      2.00000
     11       2.3752      2.00000
     12       3.0827      2.00000
     13       4.2699      2.00000
     14       5.3871      2.00000
     15       6.2741      2.00000
     16       9.9256      1.99651
     17      11.0737      0.00000
     18      14.0573      0.00000
     19      15.7008      0.00000
     20      16.4843      0.00000
     21      16.7043      0.00000
     22      17.2130      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8735      2.00000
      2      -9.0955      2.00000
      3      -5.5082      2.00000
      4      -4.1474      2.00000
      5      -2.2519      2.00000
      6      -0.3067      2.00000
      7      -0.1917      2.00000
      8       0.5239      2.00000
      9       1.3235      2.00000
     10       2.2993      2.00000
     11       2.5618      2.00000
     12       2.6863      2.00000
     13       4.1575      2.00000
     14       6.9673      2.00000
     15       8.4594      2.00000
     16       8.9929      2.00000
     17       9.4092      2.00000
     18      12.3197      0.00000
     19      14.5871      0.00000
     20      14.9261      0.00000
     21      16.2185      0.00000
     22      17.7910      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6593      2.00000
      2      -6.6784      2.00000
      3      -5.2978      2.00000
      4      -3.8799      2.00000
      5      -3.5806      2.00000
      6      -3.1036      2.00000
      7      -2.7527      2.00000
      8       1.9134      2.00000
      9       2.5919      2.00000
     10       3.2347      2.00000
     11       4.8758      2.00000
     12       4.9353      2.00000
     13       5.6317      2.00000
     14       6.5180      2.00000
     15       6.5989      2.00000
     16       7.2292      2.00000
     17       8.8024      2.00000
     18      11.8285      0.00000
     19      13.4096      0.00000
     20      14.4376      0.00000
     21      15.2379      0.00000
     22      16.0964      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2058      2.00000
      2      -7.2760      2.00000
      3      -5.3719      2.00000
      4      -4.4456      2.00000
      5      -3.5451      2.00000
      6      -3.3062      2.00000
      7      -1.3985      2.00000
      8       0.8054      2.00000
      9       1.7205      2.00000
     10       2.7848      2.00000
     11       3.3482      2.00000
     12       3.5363      2.00000
     13       3.7487      2.00000
     14       4.9766      2.00000
     15       5.3331      2.00000
     16       7.0007      2.00000
     17      11.7081      0.00000
     18      15.2953      0.00000
     19      15.6502      0.00000
     20      15.7563      0.00000
     21      15.9243      0.00000
     22      17.0566      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1419      2.00000
      2      -7.5559      2.00000
      3      -5.8425      2.00000
      4      -4.6647      2.00000
      5      -2.4821      2.00000
      6      -1.9403      2.00000
      7      -0.6006      2.00000
      8      -0.1684      2.00000
      9       1.2335      2.00000
     10       1.3182      2.00000
     11       2.7142      2.00000
     12       3.3020      2.00000
     13       3.4924      2.00000
     14       4.3399      2.00000
     15       5.6557      2.00000
     16       8.6882      2.00000
     17      13.4178      0.00000
     18      14.1430      0.00000
     19      14.9626      0.00000
     20      15.7206      0.00000
     21      16.5877      0.00000
     22      17.6533      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6468      2.00000
      2      -6.8686      2.00000
      3      -5.3251      2.00000
      4      -4.8077      2.00000
      5      -3.5596      2.00000
      6      -2.1339      2.00000
      7       0.0614      2.00000
      8       1.5390      2.00000
      9       1.6141      2.00000
     10       1.8957      2.00000
     11       2.1684      2.00000
     12       4.2104      2.00000
     13       5.7925      2.00000
     14       5.8901      2.00000
     15       8.5279      2.00000
     16       9.3759      2.00000
     17      10.3523      0.00185
     18      10.6413      0.00000
     19      13.0814      0.00000
     20      13.6518      0.00000
     21      16.4835      0.00000
     22      17.6655      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4022      2.00000
      2      -8.6742      2.00000
      3      -6.9505      2.00000
      4      -3.7471      2.00000
      5      -2.8889      2.00000
      6      -1.3904      2.00000
      7      -1.0379      2.00000
      8       0.6465      2.00000
      9       2.6907      2.00000
     10       2.7497      2.00000
     11       3.4238      2.00000
     12       3.8041      2.00000
     13       4.5953      2.00000
     14       6.6050      2.00000
     15       7.1203      2.00000
     16       7.8449      2.00000
     17      10.2187      0.22098
     18      12.4295      0.00000
     19      13.8074      0.00000
     20      15.6120      0.00000
     21      17.2989      0.00000
     22      17.7120      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9115      2.00000
      2      -7.2878      2.00000
      3      -6.6924      2.00000
      4      -6.3505      2.00000
      5      -2.3825      2.00000
      6      -2.3364      2.00000
      7      -0.4680      2.00000
      8       0.0440      2.00000
      9       0.2386      2.00000
     10       0.9820      2.00000
     11       1.5396      2.00000
     12       3.9254      2.00000
     13       4.6583      2.00000
     14       5.0022      2.00000
     15       8.9865      2.00000
     16       9.2932      2.00000
     17      12.6778      0.00000
     18      13.9936      0.00000
     19      14.0642      0.00000
     20      17.1588      0.00000
     21      18.0165      0.00000
     22      18.1315      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0803      2.00000
      2      -7.5718      2.00000
      3      -6.4116      2.00000
      4      -5.3124      2.00000
      5      -4.3164      2.00000
      6      -0.7843      2.00000
      7      -0.5403      2.00000
      8      -0.1175      2.00000
      9       0.0976      2.00000
     10       1.9579      2.00000
     11       2.2152      2.00000
     12       2.4321      2.00000
     13       3.7266      2.00000
     14       4.0090      2.00000
     15      10.0434      1.79039
     16      10.5641      0.00000
     17      13.5327      0.00000
     18      13.6720      0.00000
     19      14.2597      0.00000
     20      16.5885      0.00000
     21      16.8124      0.00000
     22      17.4074      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4764      2.00000
      2      -8.6856      2.00000
      3      -6.6314      2.00000
      4      -4.4639      2.00000
      5      -2.1250      2.00000
      6      -1.9239      2.00000
      7      -0.0233      2.00000
      8       1.3266      2.00000
      9       2.3383      2.00000
     10       2.6050      2.00000
     11       2.7463      2.00000
     12       3.4429      2.00000
     13       4.0657      2.00000
     14       4.3689      2.00000
     15       7.9825      2.00000
     16       9.7541      2.00000
     17      11.3516      0.00000
     18      13.6325      0.00000
     19      13.9643      0.00000
     20      14.4458      0.00000
     21      15.8785      0.00000
     22      16.0401      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3423      2.00000
      2      -8.8436      2.00000
      3      -8.2401      2.00000
      4      -5.4546      2.00000
      5      -1.9959      2.00000
      6      -0.3858      2.00000
      7       0.2780      2.00000
      8       1.3176      2.00000
      9       1.7547      2.00000
     10       2.9492      2.00000
     11       3.1066      2.00000
     12       3.7131      2.00000
     13       4.1783      2.00000
     14       6.8853      2.00000
     15       7.0626      2.00000
     16       8.3641      2.00000
     17      10.3453      0.00257
     18      11.1610      0.00000
     19      13.1954      0.00000
     20      16.0725      0.00000
     21      17.3307      0.00000
     22      18.9372      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9711      2.00000
      2      -7.8023      2.00000
      3      -6.8344      2.00000
      4      -5.6778      2.00000
      5      -4.0814      2.00000
      6      -3.9677      2.00000
      7      -1.0532      2.00000
      8      -0.9484      2.00000
      9       1.6580      2.00000
     10       2.5216      2.00000
     11       3.5081      2.00000
     12       4.0781      2.00000
     13       5.6368      2.00000
     14       6.3272      2.00000
     15       7.9396      2.00000
     16      10.6597      0.00000
     17      10.8836      0.00000
     18      13.2649      0.00000
     19      13.3108      0.00000
     20      15.8955      0.00000
     21      16.0448      0.00000
     22      17.3977      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1655      2.00000
      2      -7.6646      2.00000
      3      -7.1699      2.00000
      4      -5.3536      2.00000
      5      -3.8336      2.00000
      6      -3.1086      2.00000
      7      -1.7162      2.00000
      8      -1.4487      2.00000
      9       1.9610      2.00000
     10       2.6522      2.00000
     11       2.9366      2.00000
     12       4.3906      2.00000
     13       5.0702      2.00000
     14       5.1840      2.00000
     15       9.4417      2.00000
     16      10.7804      0.00000
     17      11.4546      0.00000
     18      13.7818      0.00000
     19      13.9880      0.00000
     20      14.5964      0.00000
     21      15.2703      0.00000
     22      17.4614      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4759      2.00000
      2      -8.6733      2.00000
      3      -8.3673      2.00000
      4      -5.3056      2.00000
      5      -1.7011      2.00000
      6      -0.3048      2.00000
      7       1.0836      2.00000
      8       1.2835      2.00000
      9       1.8512      2.00000
     10       1.9749      2.00000
     11       2.5656      2.00000
     12       3.1749      2.00000
     13       4.1406      2.00000
     14       5.2765      2.00000
     15       7.8948      2.00000
     16       9.9215      1.99710
     17      10.2849      0.03070
     18      12.0581      0.00000
     19      14.7822      0.00000
     20      14.8545      0.00000
     21      16.8709      0.00000
     22      16.9274      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1280      2.00000
      2      -7.5383      2.00000
      3      -7.2193      2.00000
      4      -7.0653      2.00000
      5      -1.6661      2.00000
      6      -1.3682      2.00000
      7      -1.0560      2.00000
      8       2.2686      2.00000
      9       2.7250      2.00000
     10       3.0723      2.00000
     11       3.3170      2.00000
     12       4.7467      2.00000
     13       5.3132      2.00000
     14       6.1555      2.00000
     15       6.4061      2.00000
     16       7.1581      2.00000
     17      11.3783      0.00000
     18      12.2268      0.00000
     19      12.3631      0.00000
     20      15.4630      0.00000
     21      15.8608      0.00000
     22      16.5532      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9167      2.00000
      2      -6.0795      2.00000
      3      -6.0629      2.00000
      4      -6.0366      2.00000
      5      -5.0009      2.00000
      6      -3.8904      2.00000
      7      -2.9601      2.00000
      8      -0.3797      2.00000
      9       2.3306      2.00000
     10       2.8832      2.00000
     11       3.6868      2.00000
     12       4.6415      2.00000
     13       5.5239      2.00000
     14       6.2487      2.00000
     15       7.5846      2.00000
     16      11.6061      0.00000
     17      11.8884      0.00000
     18      12.1834      0.00000
     19      13.8072      0.00000
     20      14.6646      0.00000
     21      14.9820      0.00000
     22      16.2492      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5623      2.00000
      2      -7.4658      2.00000
      3      -6.5564      2.00000
      4      -5.7728      2.00000
      5      -3.2585      2.00000
      6      -2.7590      2.00000
      7      -2.5920      2.00000
      8      -1.7261      2.00000
      9       1.1214      2.00000
     10       2.6927      2.00000
     11       3.4761      2.00000
     12       4.5965      2.00000
     13       5.2495      2.00000
     14       5.7948      2.00000
     15       9.3079      2.00000
     16      10.4118      0.00008
     17      11.5515      0.00000
     18      13.4918      0.00000
     19      14.8960      0.00000
     20      14.9352      0.00000
     21      15.9179      0.00000
     22      16.4441      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0614      2.00000
      2      -7.7267      2.00000
      3      -7.3830      2.00000
      4      -7.0895      2.00000
      5      -0.6679      2.00000
      6       0.1829      2.00000
      7       0.5379      2.00000
      8       1.0224      2.00000
      9       1.0810      2.00000
     10       1.2739      2.00000
     11       2.5397      2.00000
     12       3.3566      2.00000
     13       4.2500      2.00000
     14       8.0850      2.00000
     15       8.3279      2.00000
     16       8.7019      2.00000
     17       9.9414      1.99299
     18      11.3119      0.00000
     19      13.7072      0.00000
     20      15.4094      0.00000
     21      16.0450      0.00000
     22      17.8237      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6633      2.00000
      2      -8.3290      2.00000
      3      -5.5549      2.00000
      4      -5.2772      2.00000
      5      -3.4813      2.00000
      6      -2.5196      2.00000
      7       0.0522      2.00000
      8       0.6945      2.00000
      9       2.8575      2.00000
     10       3.0300      2.00000
     11       4.0393      2.00000
     12       4.6183      2.00000
     13       5.4188      2.00000
     14       5.7339      2.00000
     15       6.2797      2.00000
     16       7.7715      2.00000
     17      11.3145      0.00000
     18      11.8223      0.00000
     19      13.9790      0.00000
     20      15.5614      0.00000
     21      15.9971      0.00000
     22      16.1398      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2728      2.00000
      2      -7.0063      2.00000
      3      -6.4194      2.00000
      4      -5.4334      2.00000
      5      -3.5536      2.00000
      6      -2.7265      2.00000
      7      -2.2561      2.00000
      8       1.0395      2.00000
      9       1.2664      2.00000
     10       1.3565      2.00000
     11       1.5328      2.00000
     12       3.9570      2.00000
     13       4.4238      2.00000
     14       5.8813      2.00000
     15       8.0379      2.00000
     16      10.4719      0.00000
     17      12.1333      0.00000
     18      14.3712      0.00000
     19      15.1044      0.00000
     20      15.8319      0.00000
     21      16.6541      0.00000
     22      17.3577      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2159      2.00000
      2      -7.1041      2.00000
      3      -6.9544      2.00000
      4      -4.7833      2.00000
      5      -4.0791      2.00000
      6      -1.1986      2.00000
      7      -0.8794      2.00000
      8      -0.5806      2.00000
      9      -0.4230      2.00000
     10       2.2814      2.00000
     11       2.5340      2.00000
     12       2.9463      2.00000
     13       3.4165      2.00000
     14       4.6351      2.00000
     15       9.7043      2.00000
     16      10.8798      0.00000
     17      13.4210      0.00000
     18      13.9897      0.00000
     19      14.7645      0.00000
     20      15.7579      0.00000
     21      17.1064      0.00000
     22      18.2614      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6734      2.00000
      2      -8.2602      2.00000
      3      -5.9235      2.00000
      4      -5.5770      2.00000
      5      -3.2701      2.00000
      6      -0.2508      2.00000
      7       0.4669      2.00000
      8       1.3235      2.00000
      9       1.5283      2.00000
     10       2.1302      2.00000
     11       2.4561      2.00000
     12       2.5008      2.00000
     13       4.6936      2.00000
     14       6.0851      2.00000
     15       8.6936      2.00000
     16       9.0536      2.00000
     17      11.7670      0.00000
     18      12.2791      0.00000
     19      13.0773      0.00000
     20      15.7000      0.00000
     21      15.7026      0.00000
     22      17.0203      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
  9.490  12.603   0.000   0.000   0.000   0.000   0.000   0.000
 12.603  16.737   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -3.710   0.001  -0.001   7.262  -0.001   0.001
  0.000   0.000   0.001  -3.703  -0.002  -0.001   7.253   0.003
  0.000   0.000  -0.001  -0.002  -3.710   0.001   0.003   7.263
  0.000   0.000   7.262  -0.001   0.001 -16.313   0.002   0.000
  0.000   0.000  -0.001   7.253   0.003   0.002 -16.301  -0.005
  0.000   0.000   0.001   0.003   7.263   0.000  -0.005 -16.316
 total augmentation occupancy for first ion, spin component:           1
  7.579  -3.326  -0.016  -0.072  -0.209  -0.001  -0.011  -0.031
 -3.326   1.544   0.009   0.042   0.118   0.000   0.005   0.016
 -0.016   0.009   1.740  -0.051   0.072   0.157  -0.011   0.008
 -0.072   0.042  -0.051   1.280   0.089  -0.011   0.074   0.020
 -0.209   0.118   0.072   0.089   1.675   0.008   0.020   0.153
 -0.001   0.000   0.157  -0.011   0.008   0.016  -0.001   0.001
 -0.011   0.005  -0.011   0.074   0.020  -0.001   0.006   0.002
 -0.031   0.016   0.008   0.020   0.153   0.001   0.002   0.016


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


    CHARGE:  cpu time    0.0529: real time    0.0529
    FORLOC:  cpu time    0.0025: real time    0.0025
    FORNL :  cpu time    0.1247: real time    0.1247
    STRESS:  cpu time    0.3082: real time    0.3100
    FORCOR:  cpu time    0.0343: real time    0.0343
    FORHAR:  cpu time    0.0086: real time    0.0086
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -320.92531  -295.43976  -734.00644    28.09569   -51.79150    96.93853
  Hartree    64.27607    70.73741   -18.51025     3.28406    -9.63165    18.01659
  E(xc)    -120.60493  -120.65109  -122.04689     0.02159    -0.14010     0.32626
  Local    -195.24192  -223.97005   257.70504   -26.50070    56.06247  -104.34534
  n-local   -24.29919   -26.40476   -28.65968    -1.19386    -1.03138     1.68057
  augment    -2.94826    -2.95495    -2.75691    -0.02957     0.02333    -0.05090
  Kinetic   475.81031   488.39243   568.43304    -0.13732    15.45454   -27.89250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.94332     0.69915    31.14782     3.53989     8.94573   -15.32680
  in kB    -437.79389    23.64796  1053.54137   119.73301   302.57952  -518.41228
  external pressure =      213.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.125E+02 0.134E+01 -.458E+01   0.125E+02 -.131E+01 0.461E+01   -.121E+00 0.256E-01 -.941E-01   0.906E-05 0.103E-03 0.854E-04
   0.125E+02 -.134E+01 0.458E+01   -.125E+02 0.131E+01 -.461E+01   0.121E+00 -.256E-01 0.941E-01   -.906E-05 -.103E-03 -.854E-04
   -.125E+02 0.134E+01 -.458E+01   0.125E+02 -.131E+01 0.461E+01   -.121E+00 0.256E-01 -.941E-01   0.906E-05 0.103E-03 0.854E-04
   0.125E+02 -.134E+01 0.458E+01   -.125E+02 0.131E+01 -.461E+01   0.121E+00 -.256E-01 0.941E-01   -.906E-05 -.103E-03 -.854E-04
   -.125E+02 0.134E+01 -.458E+01   0.125E+02 -.131E+01 0.461E+01   -.121E+00 0.256E-01 -.941E-01   0.906E-05 0.103E-03 0.854E-04
   0.125E+02 -.134E+01 0.458E+01   -.125E+02 0.131E+01 -.461E+01   0.121E+00 -.256E-01 0.941E-01   -.906E-05 -.103E-03 -.854E-04
   -.125E+02 0.134E+01 -.458E+01   0.125E+02 -.131E+01 0.461E+01   -.121E+00 0.256E-01 -.941E-01   0.906E-05 0.103E-03 0.854E-04
   0.125E+02 -.134E+01 0.458E+01   -.125E+02 0.131E+01 -.461E+01   0.121E+00 -.256E-01 0.941E-01   -.906E-05 -.103E-03 -.854E-04
 -----------------------------------------------------------------------------------------------
   0.164E-12 -.150E-11 -.559E-11   0.160E-13 -.688E-14 0.178E-14   -.139E-16 -.104E-16 0.833E-16   0.452E-14 0.130E-13 0.674E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80645     -2.01983     -1.18254        -0.106931      0.064483     -0.059453
      2.18440     -2.50833     -0.79921         0.106931     -0.064483      0.059453
      2.08771     -0.62731      1.16050        -0.106931      0.064483     -0.059453
      3.46565     -1.11581      1.54383         0.106931     -0.064483      0.059453
      1.64015      0.26518     -1.30755        -0.106931      0.064483     -0.059453
      3.01810     -0.22332     -0.92422         0.106931     -0.064483      0.059453
      3.27177     -1.62458     -0.64442        -0.106931      0.064483     -0.059453
      4.64971     -2.11308     -0.26109         0.106931     -0.064483      0.059453
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.70465132 eV

  energy  without entropy=      -66.70252692  energy(sigma->0) =      -66.70358912
 
 d Force = 0.2361295E-03[-0.101E-04, 0.482E-03]  d Energy = 0.2369471E-03-0.818E-06
 d Force =-0.2730453E-02[-0.996E-03,-0.446E-02]  d Ewald  =-0.2730301E-02-0.151E-06


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


    POTLOK:  cpu time    0.0365: real time    0.0365


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




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


    WAVPRE:  cpu time    0.0083: real time    0.0176
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0289: real time    0.0289
     LOOP+:  cpu time    3.5338: real time    3.5452


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0441
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.7715: real time    0.7715
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0726: real time    0.0726
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8929: real time    0.8929

 eigenvalue-minimisations  :  1588
 total energy-change (2. order) :-0.9076798E-03  (-0.9526968E-02)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7424265 magnetization 

 Broyden mixing:
  rms(total) = 0.54737E-02    rms(broyden)= 0.54708E-02
  rms(prec ) = 0.10091E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.17770444
  -Hartree energ DENC   =      -116.57845308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11494276
  PAW double counting   =      3128.58590011    -3134.00873343
  entropy T*S    EENTRO =        -0.00224151
  eigenvalues    EBANDS =         5.16852019
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70555919 eV

  energy without entropy =      -66.70331768  energy(sigma->0) =      -66.70443844


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0427
    SETDIJ:  cpu time    0.0035: real time    0.0034
     EDDAV:  cpu time    0.8911: real time    0.8923
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0576: real time    0.0576
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.9963: real time    0.9975

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.7389062E-04  (-0.1299321E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7424971 magnetization 

 Broyden mixing:
  rms(total) = 0.37706E-02    rms(broyden)= 0.37703E-02
  rms(prec ) = 0.69622E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8299
  1.8299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.17770444
  -Hartree energ DENC   =      -116.59400752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11620125
  PAW double counting   =      3129.42424686    -3134.84760844
  entropy T*S    EENTRO =        -0.00223446
  eigenvalues    EBANDS =         5.18326345
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70563308 eV

  energy without entropy =      -66.70339862  energy(sigma->0) =      -66.70451585


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0329: real time    0.0329
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.5793: real time    0.5793
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0495: real time    0.0495
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.6656: real time    0.6656

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.3061292E-04  (-0.1020219E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7424619 magnetization 

 Broyden mixing:
  rms(total) = 0.51395E-03    rms(broyden)= 0.51382E-03
  rms(prec ) = 0.11138E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5928
  1.0413  2.1442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.17770444
  -Hartree energ DENC   =      -116.61724272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11805198
  PAW double counting   =      3131.40397483    -3136.82824192
  entropy T*S    EENTRO =        -0.00222378
  eigenvalues    EBANDS =         5.20557337
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70560247 eV

  energy without entropy =      -66.70337869  energy(sigma->0) =      -66.70449058


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0293: real time    0.0293
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5737: real time    0.5737
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0493: real time    0.0493
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6560: real time    0.6561

 eigenvalue-minimisations  :  1684
 total energy-change (2. order) :-0.2432648E-07  (-0.1377845E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7424598 magnetization 

 Broyden mixing:
  rms(total) = 0.32764E-03    rms(broyden)= 0.32764E-03
  rms(prec ) = 0.41200E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7064
  2.4829  1.2921  1.3442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.17770444
  -Hartree energ DENC   =      -116.61306906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11772721
  PAW double counting   =      3131.30055374    -3136.72467915
  entropy T*S    EENTRO =        -0.00222542
  eigenvalues    EBANDS =         5.20158442
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70560250 eV

  energy without entropy =      -66.70337707  energy(sigma->0) =      -66.70448978


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0297: real time    0.0297
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.3934: real time    0.3934
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4259: real time    0.4259

 eigenvalue-minimisations  :   914
 total energy-change (2. order) :-0.1899032E-06  (-0.1738810E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7424598 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.17770444
  -Hartree energ DENC   =      -116.61207825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11766009
  PAW double counting   =      3131.59905599    -3137.02316576
  entropy T*S    EENTRO =        -0.00222532
  eigenvalues    EBANDS =         5.20064479
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70560269 eV

  energy without entropy =      -66.70337737  energy(sigma->0) =      -66.70449003


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2581       2 -46.2581       3 -46.2581       4 -46.2581       5 -46.2581
       6 -46.2581       7 -46.2581       8 -46.2581
 
 
 
 E-fermi :  10.1200     XC(G=0): -13.0741     alpha+bet :-16.9267

 Fermi energy:        10.1199573186

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5550      2.00000
      2      -7.3435      2.00000
      3      -5.7774      2.00000
      4      -3.8932      2.00000
      5      -2.8893      2.00000
      6      -1.9744      2.00000
      7      -1.7425      2.00000
      8       0.8477      2.00000
      9       1.4712      2.00000
     10       3.4267      2.00000
     11       3.9017      2.00000
     12       4.8948      2.00000
     13       5.6646      2.00000
     14       5.9017      2.00000
     15       6.4836      2.00000
     16       8.4727      2.00000
     17       9.0765      2.00000
     18      10.6749      0.00000
     19      14.6789      0.00000
     20      15.5512      0.00000
     21      16.1649      0.00000
     22      16.6527      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0296      2.00000
      2      -7.3920      2.00000
      3      -6.4850      2.00000
      4      -4.5249      2.00000
      5      -3.2230      2.00000
      6      -1.3736      2.00000
      7      -0.6238      2.00000
      8      -0.0051      2.00000
      9       1.8590      2.00000
     10       2.0978      2.00000
     11       2.2505      2.00000
     12       3.0662      2.00000
     13       4.2817      2.00000
     14       4.9845      2.00000
     15       5.5614      2.00000
     16       6.0678      2.00000
     17      13.1485      0.00000
     18      14.2157      0.00000
     19      14.4120      0.00000
     20      16.6482      0.00000
     21      17.9079      0.00000
     22      18.5168      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1608      2.00000
      2      -7.2284      2.00000
      3      -5.6796      2.00000
      4      -5.6301      2.00000
      5      -2.9669      2.00000
      6      -0.9261      2.00000
      7      -0.4189      2.00000
      8       0.7543      2.00000
      9       0.8709      2.00000
     10       1.7229      2.00000
     11       2.1238      2.00000
     12       2.3296      2.00000
     13       4.0190      2.00000
     14       4.0521      2.00000
     15       6.8362      2.00000
     16       7.0913      2.00000
     17      12.2444      0.00000
     18      15.5400      0.00000
     19      15.8896      0.00000
     20      16.4774      0.00000
     21      16.6503      0.00000
     22      17.1487      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6019      2.00000
      2      -7.1156      2.00000
      3      -5.9420      2.00000
      4      -3.9454      2.00000
      5      -3.2863      2.00000
      6      -1.4801      2.00000
      7      -1.0709      2.00000
      8       0.7710      2.00000
      9       1.7559      2.00000
     10       2.7594      2.00000
     11       3.3397      2.00000
     12       3.8179      2.00000
     13       4.7450      2.00000
     14       5.5052      2.00000
     15       8.8389      2.00000
     16       8.9816      2.00000
     17       9.0654      2.00000
     18      12.7245      0.00000
     19      13.5566      0.00000
     20      14.4968      0.00000
     21      15.3056      0.00000
     22      16.5361      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6319      2.00000
      2      -9.4649      2.00000
      3      -5.5546      2.00000
      4      -3.9243      2.00000
      5      -2.1873      2.00000
      6      -1.5635      2.00000
      7       0.5874      2.00000
      8       0.6303      2.00000
      9       1.1218      2.00000
     10       2.3201      2.00000
     11       3.2588      2.00000
     12       4.2202      2.00000
     13       4.6058      2.00000
     14       5.5509      2.00000
     15       6.4997      2.00000
     16       9.2525      2.00000
     17      10.6497      0.00000
     18      10.7043      0.00000
     19      13.8956      0.00000
     20      16.2977      0.00000
     21      17.5873      0.00000
     22      17.5890      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0618      2.00000
      2      -8.3044      2.00000
      3      -6.8068      2.00000
      4      -5.0798      2.00000
      5      -3.8484      2.00000
      6      -1.0479      2.00000
      7       0.5208      2.00000
      8       0.9213      2.00000
      9       1.3574      2.00000
     10       1.9964      2.00000
     11       2.6607      2.00000
     12       2.8269      2.00000
     13       3.4597      2.00000
     14       3.7688      2.00000
     15       7.7220      2.00000
     16       8.1386      2.00000
     17      12.0947      0.00000
     18      12.1103      0.00000
     19      14.6578      0.00000
     20      16.6038      0.00000
     21      16.8631      0.00000
     22      19.2996      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3871      2.00000
      2      -7.7519      2.00000
      3      -6.5737      2.00000
      4      -6.2243      2.00000
      5      -1.5975      2.00000
      6      -0.8889      2.00000
      7      -0.2692      2.00000
      8       0.5646      2.00000
      9       0.7411      2.00000
     10       0.9708      2.00000
     11       1.1850      2.00000
     12       3.5205      2.00000
     13       3.7523      2.00000
     14       5.9489      2.00000
     15       6.7360      2.00000
     16       8.7657      2.00000
     17      10.4044      0.00006
     18      14.2794      0.00000
     19      15.2009      0.00000
     20      15.7030      0.00000
     21      17.1941      0.00000
     22      17.6662      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7383      2.00000
      2      -9.3140      2.00000
      3      -5.9583      2.00000
      4      -3.1690      2.00000
      5      -2.0801      2.00000
      6      -0.7076      2.00000
      7      -0.3672      2.00000
      8      -0.1238      2.00000
      9       1.8879      2.00000
     10       2.4240      2.00000
     11       3.0474      2.00000
     12       3.0843      2.00000
     13       3.8684      2.00000
     14       5.5217      2.00000
     15       8.6468      2.00000
     16       8.6864      2.00000
     17       9.1863      2.00000
     18      13.6100      0.00000
     19      14.5000      0.00000
     20      16.0043      0.00000
     21      16.6477      0.00000
     22      17.1332      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9514      2.00000
      2      -8.9279      2.00000
      3      -4.6736      2.00000
      4      -4.2873      2.00000
      5      -3.1528      2.00000
      6      -2.5337      2.00000
      7      -0.8925      2.00000
      8       1.5269      2.00000
      9       2.3972      2.00000
     10       3.5967      2.00000
     11       3.6272      2.00000
     12       3.9909      2.00000
     13       5.3776      2.00000
     14       5.6779      2.00000
     15       6.1730      2.00000
     16       8.1869      2.00000
     17       9.9604      1.97597
     18      12.1546      0.00000
     19      13.5324      0.00000
     20      15.2500      0.00000
     21      16.3156      0.00000
     22      16.4447      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6092      2.00000
      2      -7.3521      2.00000
      3      -6.4485      2.00000
      4      -5.6530      2.00000
      5      -2.9587      2.00000
      6      -2.6861      2.00000
      7      -1.4191      2.00000
      8       1.9005      2.00000
      9       2.1351      2.00000
     10       2.1567      2.00000
     11       2.5738      2.00000
     12       3.2623      2.00000
     13       4.2400      2.00000
     14       5.0535      2.00000
     15       5.8825      2.00000
     16       9.2613      2.00000
     17      10.7841      0.00000
     18      13.3194      0.00000
     19      15.0184      0.00000
     20      15.6178      0.00000
     21      16.3120      0.00000
     22      16.8729      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3277      2.00000
      2      -7.8817      2.00000
      3      -7.2765      2.00000
      4      -4.7314      2.00000
      5      -2.5036      2.00000
      6      -0.5221      2.00000
      7      -0.3596      2.00000
      8      -0.2873      2.00000
      9       0.0126      2.00000
     10       1.4449      2.00000
     11       2.3478      2.00000
     12       3.0858      2.00000
     13       4.2980      2.00000
     14       5.3859      2.00000
     15       6.2607      2.00000
     16       9.9012      1.99803
     17      11.0999      0.00000
     18      14.0949      0.00000
     19      15.6837      0.00000
     20      16.4653      0.00000
     21      16.6974      0.00000
     22      17.2181      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8751      2.00000
      2      -9.0980      2.00000
      3      -5.5134      2.00000
      4      -4.1541      2.00000
      5      -2.2601      2.00000
      6      -0.2898      2.00000
      7      -0.1846      2.00000
      8       0.4987      2.00000
      9       1.3212      2.00000
     10       2.3307      2.00000
     11       2.5719      2.00000
     12       2.6589      2.00000
     13       4.1387      2.00000
     14       6.9921      2.00000
     15       8.4551      2.00000
     16       8.9593      2.00000
     17       9.4020      2.00000
     18      12.3013      0.00000
     19      14.5933      0.00000
     20      14.9245      0.00000
     21      16.2274      0.00000
     22      17.7690      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6608      2.00000
      2      -6.6881      2.00000
      3      -5.3007      2.00000
      4      -3.8598      2.00000
      5      -3.5813      2.00000
      6      -3.1182      2.00000
      7      -2.7673      2.00000
      8       1.9212      2.00000
      9       2.6046      2.00000
     10       3.2078      2.00000
     11       4.8866      2.00000
     12       4.9477      2.00000
     13       5.6321      2.00000
     14       6.5056      2.00000
     15       6.5951      2.00000
     16       7.2307      2.00000
     17       8.7847      2.00000
     18      11.7960      0.00000
     19      13.4109      0.00000
     20      14.4438      0.00000
     21      15.2378      0.00000
     22      16.0302      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2077      2.00000
      2      -7.2786      2.00000
      3      -5.3873      2.00000
      4      -4.4428      2.00000
      5      -3.5655      2.00000
      6      -3.2789      2.00000
      7      -1.4111      2.00000
      8       0.8185      2.00000
      9       1.6967      2.00000
     10       2.7937      2.00000
     11       3.3435      2.00000
     12       3.5317      2.00000
     13       3.7499      2.00000
     14       4.9346      2.00000
     15       5.3705      2.00000
     16       6.9961      2.00000
     17      11.7177      0.00000
     18      15.2882      0.00000
     19      15.6426      0.00000
     20      15.7467      0.00000
     21      15.9398      0.00000
     22      17.0504      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1438      2.00000
      2      -7.5590      2.00000
      3      -5.8504      2.00000
      4      -4.6748      2.00000
      5      -2.4663      2.00000
      6      -1.9215      2.00000
      7      -0.6165      2.00000
      8      -0.1857      2.00000
      9       1.2178      2.00000
     10       1.3173      2.00000
     11       2.6796      2.00000
     12       3.3002      2.00000
     13       3.5215      2.00000
     14       4.3524      2.00000
     15       5.6538      2.00000
     16       8.6768      2.00000
     17      13.4304      0.00000
     18      14.1504      0.00000
     19      14.9809      0.00000
     20      15.7026      0.00000
     21      16.5921      0.00000
     22      17.6579      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6484      2.00000
      2      -6.8769      2.00000
      3      -5.3295      2.00000
      4      -4.8140      2.00000
      5      -3.5407      2.00000
      6      -2.1444      2.00000
      7       0.0475      2.00000
      8       1.5470      2.00000
      9       1.6184      2.00000
     10       1.8719      2.00000
     11       2.1802      2.00000
     12       4.1953      2.00000
     13       5.8056      2.00000
     14       5.9007      2.00000
     15       8.5248      2.00000
     16       9.3680      2.00000
     17      10.3411      0.00176
     18      10.6152      0.00000
     19      13.0834      0.00000
     20      13.6551      0.00000
     21      16.4790      0.00000
     22      17.6528      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4040      2.00000
      2      -8.6770      2.00000
      3      -6.9558      2.00000
      4      -3.7661      2.00000
      5      -2.8795      2.00000
      6      -1.3716      2.00000
      7      -1.0355      2.00000
      8       0.6163      2.00000
      9       2.7190      2.00000
     10       2.7406      2.00000
     11       3.4043      2.00000
     12       3.8290      2.00000
     13       4.5597      2.00000
     14       6.6136      2.00000
     15       7.1131      2.00000
     16       7.8614      2.00000
     17      10.2017      0.24776
     18      12.3948      0.00000
     19      13.8251      0.00000
     20      15.6006      0.00000
     21      17.3006      0.00000
     22      17.6905      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9134      2.00000
      2      -7.2905      2.00000
      3      -6.6972      2.00000
      4      -6.3527      2.00000
      5      -2.4072      2.00000
      6      -2.3542      2.00000
      7      -0.4695      2.00000
      8       0.0665      2.00000
      9       0.2602      2.00000
     10       0.9980      2.00000
     11       1.5539      2.00000
     12       3.9236      2.00000
     13       4.6239      2.00000
     14       4.9665      2.00000
     15       8.9834      2.00000
     16       9.2979      2.00000
     17      12.6809      0.00000
     18      14.0249      0.00000
     19      14.0503      0.00000
     20      17.1381      0.00000
     21      17.9911      0.00000
     22      18.1425      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0829      2.00000
      2      -7.5749      2.00000
      3      -6.4159      2.00000
      4      -5.3134      2.00000
      5      -4.3275      2.00000
      6      -0.7704      2.00000
      7      -0.5340      2.00000
      8      -0.1462      2.00000
      9       0.0943      2.00000
     10       1.9588      2.00000
     11       2.2431      2.00000
     12       2.4573      2.00000
     13       3.6949      2.00000
     14       3.9781      2.00000
     15      10.0366      1.76167
     16      10.5588      0.00000
     17      13.5388      0.00000
     18      13.6941      0.00000
     19      14.2690      0.00000
     20      16.5919      0.00000
     21      16.8073      0.00000
     22      17.3929      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4785      2.00000
      2      -8.6883      2.00000
      3      -6.6373      2.00000
      4      -4.4790      2.00000
      5      -2.1063      2.00000
      6      -1.8956      2.00000
      7      -0.0456      2.00000
      8       1.3007      2.00000
      9       2.3142      2.00000
     10       2.5704      2.00000
     11       2.7469      2.00000
     12       3.4480      2.00000
     13       4.0978      2.00000
     14       4.3881      2.00000
     15       7.9854      2.00000
     16       9.7536      2.00000
     17      11.3501      0.00000
     18      13.6219      0.00000
     19      13.9560      0.00000
     20      14.4316      0.00000
     21      15.8695      0.00000
     22      16.0468      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3442      2.00000
      2      -8.8463      2.00000
      3      -8.2430      2.00000
      4      -5.4590      2.00000
      5      -2.0076      2.00000
      6      -0.4010      2.00000
      7       0.2878      2.00000
      8       1.3363      2.00000
      9       1.7695      2.00000
     10       2.9593      2.00000
     11       3.1193      2.00000
     12       3.6826      2.00000
     13       4.1434      2.00000
     14       6.8947      2.00000
     15       7.0721      2.00000
     16       8.3324      2.00000
     17      10.3264      0.00350
     18      11.2052      0.00000
     19      13.1721      0.00000
     20      16.0447      0.00000
     21      17.3181      0.00000
     22      18.9460      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9744      2.00000
      2      -7.8048      2.00000
      3      -6.8361      2.00000
      4      -5.6771      2.00000
      5      -4.0918      2.00000
      6      -3.9848      2.00000
      7      -1.0542      2.00000
      8      -0.9347      2.00000
      9       1.6709      2.00000
     10       2.5290      2.00000
     11       3.5401      2.00000
     12       4.0491      2.00000
     13       5.5939      2.00000
     14       6.2971      2.00000
     15       7.9373      2.00000
     16      10.7152      0.00000
     17      10.8914      0.00000
     18      13.2662      0.00000
     19      13.2948      0.00000
     20      15.8507      0.00000
     21      16.0409      0.00000
     22      17.3993      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1682      2.00000
      2      -7.6680      2.00000
      3      -7.1721      2.00000
      4      -5.3645      2.00000
      5      -3.8416      2.00000
      6      -3.0889      2.00000
      7      -1.7310      2.00000
      8      -1.4491      2.00000
      9       1.9658      2.00000
     10       2.6666      2.00000
     11       2.9121      2.00000
     12       4.3940      2.00000
     13       5.0530      2.00000
     14       5.1792      2.00000
     15       9.4334      2.00000
     16      10.8196      0.00000
     17      11.4463      0.00000
     18      13.7924      0.00000
     19      13.9974      0.00000
     20      14.5988      0.00000
     21      15.2219      0.00000
     22      17.4936      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4781      2.00000
      2      -8.6759      2.00000
      3      -8.3703      2.00000
      4      -5.3134      2.00000
      5      -1.6821      2.00000
      6      -0.3038      2.00000
      7       1.0606      2.00000
      8       1.2688      2.00000
      9       1.8467      2.00000
     10       1.9678      2.00000
     11       2.5756      2.00000
     12       3.1418      2.00000
     13       4.1798      2.00000
     14       5.2730      2.00000
     15       7.8980      2.00000
     16       9.9275      1.99350
     17      10.2769      0.02645
     18      12.0623      0.00000
     19      14.7686      0.00000
     20      14.8396      0.00000
     21      16.8719      0.00000
     22      16.8840      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1301      2.00000
      2      -7.5417      2.00000
      3      -7.2224      2.00000
      4      -7.0687      2.00000
      5      -1.6747      2.00000
      6      -1.3526      2.00000
      7      -1.0715      2.00000
      8       2.2821      2.00000
      9       2.7303      2.00000
     10       3.0454      2.00000
     11       3.3132      2.00000
     12       4.7601      2.00000
     13       5.2985      2.00000
     14       6.1454      2.00000
     15       6.4142      2.00000
     16       7.1696      2.00000
     17      11.3527      0.00000
     18      12.2464      0.00000
     19      12.3443      0.00000
     20      15.4307      0.00000
     21      15.8589      0.00000
     22      16.5528      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9192      2.00000
      2      -6.0772      2.00000
      3      -6.0702      2.00000
      4      -6.0373      2.00000
      5      -5.0143      2.00000
      6      -3.9054      2.00000
      7      -2.9429      2.00000
      8      -0.3814      2.00000
      9       2.3435      2.00000
     10       2.8895      2.00000
     11       3.6620      2.00000
     12       4.6240      2.00000
     13       5.5689      2.00000
     14       6.2002      2.00000
     15       7.5843      2.00000
     16      11.6188      0.00000
     17      11.9272      0.00000
     18      12.1673      0.00000
     19      13.8027      0.00000
     20      14.6046      0.00000
     21      14.9833      0.00000
     22      16.2481      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5645      2.00000
      2      -7.4695      2.00000
      3      -6.5592      2.00000
      4      -5.7802      2.00000
      5      -3.2698      2.00000
      6      -2.7427      2.00000
      7      -2.6015      2.00000
      8      -1.7263      2.00000
      9       1.1309      2.00000
     10       2.6689      2.00000
     11       3.4833      2.00000
     12       4.6283      2.00000
     13       5.2127      2.00000
     14       5.7723      2.00000
     15       9.3007      2.00000
     16      10.4565      0.00000
     17      11.5454      0.00000
     18      13.5016      0.00000
     19      14.8976      0.00000
     20      14.9002      0.00000
     21      15.9169      0.00000
     22      16.4468      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0635      2.00000
      2      -7.7300      2.00000
      3      -7.3868      2.00000
      4      -7.0928      2.00000
      5      -0.6538      2.00000
      6       0.1996      2.00000
      7       0.5184      2.00000
      8       1.0196      2.00000
      9       1.0704      2.00000
     10       1.2498      2.00000
     11       2.5393      2.00000
     12       3.3578      2.00000
     13       4.2560      2.00000
     14       8.0558      2.00000
     15       8.3308      2.00000
     16       8.7338      2.00000
     17       9.9344      1.99130
     18      11.3165      0.00000
     19      13.6915      0.00000
     20      15.3994      0.00000
     21      16.0427      0.00000
     22      17.8127      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6652      2.00000
      2      -8.3318      2.00000
      3      -5.5709      2.00000
      4      -5.2831      2.00000
      5      -3.4543      2.00000
      6      -2.5236      2.00000
      7       0.0302      2.00000
      8       0.6968      2.00000
      9       2.8310      2.00000
     10       3.0507      2.00000
     11       4.0371      2.00000
     12       4.6099      2.00000
     13       5.3850      2.00000
     14       5.7704      2.00000
     15       6.2876      2.00000
     16       7.7891      2.00000
     17      11.2958      0.00000
     18      11.7869      0.00000
     19      13.9831      0.00000
     20      15.5635      0.00000
     21      15.9710      0.00000
     22      16.1430      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2750      2.00000
      2      -7.0090      2.00000
      3      -6.4211      2.00000
      4      -5.4446      2.00000
      5      -3.5665      2.00000
      6      -2.7042      2.00000
      7      -2.2767      2.00000
      8       1.0590      2.00000
      9       1.2619      2.00000
     10       1.3662      2.00000
     11       1.5296      2.00000
     12       3.9271      2.00000
     13       4.4597      2.00000
     14       5.8352      2.00000
     15       8.0398      2.00000
     16      10.4700      0.00000
     17      12.1343      0.00000
     18      14.3614      0.00000
     19      15.1264      0.00000
     20      15.8079      0.00000
     21      16.6566      0.00000
     22      17.3717      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2183      2.00000
      2      -7.1077      2.00000
      3      -6.9580      2.00000
      4      -4.7810      2.00000
      5      -4.0980      2.00000
      6      -1.1875      2.00000
      7      -0.8960      2.00000
      8      -0.5828      2.00000
      9      -0.4095      2.00000
     10       2.3087      2.00000
     11       2.5267      2.00000
     12       2.9612      2.00000
     13       3.3956      2.00000
     14       4.5959      2.00000
     15       9.6988      2.00000
     16      10.8756      0.00000
     17      13.4285      0.00000
     18      14.0121      0.00000
     19      14.7676      0.00000
     20      15.7712      0.00000
     21      17.0876      0.00000
     22      18.2677      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6755      2.00000
      2      -8.2629      2.00000
      3      -5.9294      2.00000
      4      -5.5905      2.00000
      5      -3.2453      2.00000
      6      -0.2716      2.00000
      7       0.4884      2.00000
      8       1.3244      2.00000
      9       1.5179      2.00000
     10       2.1036      2.00000
     11       2.4309      2.00000
     12       2.5043      2.00000
     13       4.7164      2.00000
     14       6.0880      2.00000
     15       8.6948      2.00000
     16       9.0556      2.00000
     17      11.7621      0.00000
     18      12.2737      0.00000
     19      13.0651      0.00000
     20      15.6896      0.00000
     21      15.7074      0.00000
     22      17.0115      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
  9.490  12.603   0.000   0.000   0.000  -0.000   0.000   0.000
 12.603  16.737   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -3.710   0.001  -0.001   7.262  -0.001   0.001
  0.000   0.000   0.001  -3.703  -0.002  -0.001   7.253   0.003
  0.000   0.000  -0.001  -0.002  -3.710   0.001   0.003   7.262
 -0.000  -0.000   7.262  -0.001   0.001 -16.313   0.002  -0.000
  0.000   0.000  -0.001   7.253   0.003   0.002 -16.301  -0.004
  0.000   0.000   0.001   0.003   7.262  -0.000  -0.004 -16.315
 total augmentation occupancy for first ion, spin component:           1
  7.585  -3.329  -0.012  -0.071  -0.218  -0.001  -0.010  -0.033
 -3.329   1.545   0.007   0.041   0.123  -0.000   0.005   0.017
 -0.012   0.007   1.744  -0.051   0.074   0.158  -0.011   0.008
 -0.071   0.041  -0.051   1.281   0.088  -0.011   0.074   0.020
 -0.218   0.123   0.074   0.088   1.672   0.008   0.020   0.153
 -0.001  -0.000   0.158  -0.011   0.008   0.016  -0.001   0.001
 -0.010   0.005  -0.011   0.074   0.020  -0.001   0.006   0.002
 -0.033   0.017   0.008   0.020   0.153   0.001   0.002   0.015


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


    CHARGE:  cpu time    0.0804: real time    0.0804
    FORLOC:  cpu time    0.0041: real time    0.0041
    FORNL :  cpu time    0.1449: real time    0.1450
    STRESS:  cpu time    0.3287: real time    0.3287
    FORCOR:  cpu time    0.0355: real time    0.0355
    FORHAR:  cpu time    0.0086: real time    0.0086
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -322.79611  -292.82797  -734.55547    29.66006   -51.96568    95.91235
  Hartree    64.04105    71.15425   -18.58362     3.52623    -9.66734    17.82249
  E(xc)    -120.61926  -120.65288  -122.05885     0.02626    -0.14165     0.32171
  Local    -193.41854  -226.52557   258.21119   -28.04307    56.23393  -103.27161
  n-local   -24.32422   -26.38815   -28.66812    -1.18149    -1.03312     1.67181
  augment    -2.94837    -2.96006    -2.75758    -0.03141     0.02363    -0.04996
  Kinetic   476.14769   488.08478   568.57434    -0.36875    15.48767   -27.68778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.92785     0.87431    31.15180     3.58783     8.93744   -15.28099
  in kB    -437.27063    29.57253  1053.67583   121.35444   302.29935  -516.86306
  external pressure =      215.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.129E+02 0.153E+01 -.449E+01   0.130E+02 -.154E+01 0.453E+01   -.900E-01 0.118E-01 -.309E-01   -.338E-03 0.142E-03 -.195E-03
   0.129E+02 -.153E+01 0.449E+01   -.130E+02 0.154E+01 -.453E+01   0.900E-01 -.118E-01 0.309E-01   0.338E-03 -.142E-03 0.195E-03
   -.129E+02 0.153E+01 -.449E+01   0.130E+02 -.154E+01 0.453E+01   -.900E-01 0.118E-01 -.309E-01   -.338E-03 0.142E-03 -.195E-03
   0.129E+02 -.153E+01 0.449E+01   -.130E+02 0.154E+01 -.453E+01   0.900E-01 -.118E-01 0.309E-01   0.338E-03 -.142E-03 0.195E-03
   -.129E+02 0.153E+01 -.449E+01   0.130E+02 -.154E+01 0.453E+01   -.900E-01 0.118E-01 -.309E-01   -.338E-03 0.142E-03 -.195E-03
   0.129E+02 -.153E+01 0.449E+01   -.130E+02 0.154E+01 -.453E+01   0.900E-01 -.118E-01 0.309E-01   0.338E-03 -.142E-03 0.195E-03
   -.129E+02 0.153E+01 -.449E+01   0.130E+02 -.154E+01 0.453E+01   -.900E-01 0.118E-01 -.309E-01   -.338E-03 0.142E-03 -.195E-03
   0.129E+02 -.153E+01 0.449E+01   -.130E+02 0.154E+01 -.453E+01   0.900E-01 -.118E-01 0.309E-01   0.338E-03 -.142E-03 0.195E-03
 -----------------------------------------------------------------------------------------------
   -.372E-12 0.138E-11 0.404E-11   0.231E-13 -.466E-14 0.266E-14   0.694E-16 -.173E-17 0.139E-16   0.129E-13 -.320E-14 -.493E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80530     -2.01928     -1.18439         0.013560      0.005299      0.010350
      2.18555     -2.50888     -0.79736        -0.013560     -0.005299     -0.010350
      2.08656     -0.62676      1.15865         0.013560      0.005299      0.010350
      3.46681     -1.11636      1.54568        -0.013560     -0.005299     -0.010350
      1.63900      0.26573     -1.30940         0.013560      0.005299      0.010350
      3.01925     -0.22387     -0.92237        -0.013560     -0.005299     -0.010350
      3.27061     -1.62403     -0.64627         0.013560      0.005299      0.010350
      4.65086     -2.11363     -0.25924        -0.013560     -0.005299     -0.010350
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.70560269 eV

  energy  without entropy=      -66.70337737  energy(sigma->0) =      -66.70449003
 
 d Force = 0.9485098E-03[-0.255E-03, 0.215E-02]  d Energy = 0.9513617E-03-0.285E-05
 d Force =-0.1919470E+00[-0.194E+00,-0.190E+00]  d Ewald  =-0.1919552E+00 0.817E-05


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


    POTLOK:  cpu time    0.0382: real time    0.0382


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000951  1 .order   -0.000949   -0.002152    0.000255
  (g-gl).g = 0.686E-02      g.g   = 0.738E-02  gl.gl    = 0.198E-01
 g(Force)  = 0.738E-02   g(Stress)= 0.000E+00 ortho     = 0.677E-04
 gamma     =   0.34711
 trial     =   0.29060
 opt step  =   0.25981  (harmonic =   0.25981) maximal distance =0.00165347
 next E    =   -66.705613   (d E  =  -0.00096)


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


    WAVPRE:  cpu time    0.0081: real time    0.0081
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0298: real time    0.0298
     LOOP+:  cpu time    4.3211: real time    4.3224


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0367
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.7604: real time    0.7604
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0722: real time    0.0722
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.8741: real time    0.8741

 eigenvalue-minimisations  :  1564
 total energy-change (2. order) :-0.1309662E-04  (-0.1063069E-03)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7424375 magnetization 

 Broyden mixing:
  rms(total) = 0.58153E-03    rms(broyden)= 0.58124E-03
  rms(prec ) = 0.10674E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.19826174
  -Hartree energ DENC   =      -116.60365150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11710760
  PAW double counting   =      3131.60608100    -3137.03018082
  entropy T*S    EENTRO =        -0.00221070
  eigenvalues    EBANDS =         5.21329036
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70561559 eV

  energy without entropy =      -66.70340489  energy(sigma->0) =      -66.70451024


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0407
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.8098: real time    0.8101
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0516: real time    0.0516
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.9068: real time    0.9071

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.6721079E-06  (-0.1424783E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7424308 magnetization 

 Broyden mixing:
  rms(total) = 0.39878E-03    rms(broyden)= 0.39875E-03
  rms(prec ) = 0.73220E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7951
  1.7951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.19826174
  -Hartree energ DENC   =      -116.60199463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11697319
  PAW double counting   =      3131.51873322    -3136.94277614
  entropy T*S    EENTRO =        -0.00221141
  eigenvalues    EBANDS =         5.21171103
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70561626 eV

  energy without entropy =      -66.70340485  energy(sigma->0) =      -66.70451056


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0291: real time    0.0291
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.4092: real time    0.4092
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4411: real time    0.4411

 eigenvalue-minimisations  :   962
 total energy-change (2. order) : 0.4868102E-06  (-0.1022992E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7424308 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.19826174
  -Hartree energ DENC   =      -116.59973200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11679255
  PAW double counting   =      3131.29132290    -3136.71527884
  entropy T*S    EENTRO =        -0.00221249
  eigenvalues    EBANDS =         5.20954364
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70561578 eV

  energy without entropy =      -66.70340328  energy(sigma->0) =      -66.70450953


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2580       2 -46.2580       3 -46.2580       4 -46.2580       5 -46.2580
       6 -46.2580       7 -46.2580       8 -46.2580
 
 
 
 E-fermi :  10.1212     XC(G=0): -13.0741     alpha+bet :-16.9267

 Fermi energy:        10.1212015178

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5549      2.00000
      2      -7.3430      2.00000
      3      -5.7770      2.00000
      4      -3.8928      2.00000
      5      -2.8910      2.00000
      6      -1.9726      2.00000
      7      -1.7405      2.00000
      8       0.8458      2.00000
      9       1.4696      2.00000
     10       3.4296      2.00000
     11       3.9009      2.00000
     12       4.8928      2.00000
     13       5.6647      2.00000
     14       5.9046      2.00000
     15       6.4814      2.00000
     16       8.4740      2.00000
     17       9.0780      2.00000
     18      10.6789      0.00000
     19      14.6790      0.00000
     20      15.5519      0.00000
     21      16.1631      0.00000
     22      16.6529      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0295      2.00000
      2      -7.3917      2.00000
      3      -6.4844      2.00000
      4      -4.5249      2.00000
      5      -3.2210      2.00000
      6      -1.3757      2.00000
      7      -0.6254      2.00000
      8      -0.0021      2.00000
      9       1.8593      2.00000
     10       2.0951      2.00000
     11       2.2530      2.00000
     12       3.0649      2.00000
     13       4.2841      2.00000
     14       4.9847      2.00000
     15       5.5613      2.00000
     16       6.0688      2.00000
     17      13.1476      0.00000
     18      14.2163      0.00000
     19      14.4092      0.00000
     20      16.6507      0.00000
     21      17.9091      0.00000
     22      18.5186      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1606      2.00000
      2      -7.2281      2.00000
      3      -5.6791      2.00000
      4      -5.6292      2.00000
      5      -2.9688      2.00000
      6      -0.9243      2.00000
      7      -0.4186      2.00000
      8       0.7544      2.00000
      9       0.8703      2.00000
     10       1.7226      2.00000
     11       2.1255      2.00000
     12       2.3334      2.00000
     13       4.0154      2.00000
     14       4.0522      2.00000
     15       6.8367      2.00000
     16       7.0919      2.00000
     17      12.2428      0.00000
     18      15.5389      0.00000
     19      15.8859      0.00000
     20      16.4780      0.00000
     21      16.6502      0.00000
     22      17.1524      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6017      2.00000
      2      -7.1150      2.00000
      3      -5.9416      2.00000
      4      -3.9445      2.00000
      5      -3.2882      2.00000
      6      -1.4788      2.00000
      7      -1.0708      2.00000
      8       0.7710      2.00000
      9       1.7584      2.00000
     10       2.7587      2.00000
     11       3.3390      2.00000
     12       3.8166      2.00000
     13       4.7486      2.00000
     14       5.5020      2.00000
     15       8.8393      2.00000
     16       8.9826      2.00000
     17       9.0662      2.00000
     18      12.7272      0.00000
     19      13.5563      0.00000
     20      14.4967      0.00000
     21      15.3059      0.00000
     22      16.5375      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6318      2.00000
      2      -9.4646      2.00000
      3      -5.5542      2.00000
      4      -3.9240      2.00000
      5      -2.1849      2.00000
      6      -1.5612      2.00000
      7       0.5855      2.00000
      8       0.6282      2.00000
      9       1.1198      2.00000
     10       2.3178      2.00000
     11       3.2581      2.00000
     12       4.2235      2.00000
     13       4.6095      2.00000
     14       5.5510      2.00000
     15       6.4980      2.00000
     16       9.2548      2.00000
     17      10.6516      0.00000
     18      10.7077      0.00000
     19      13.8918      0.00000
     20      16.3003      0.00000
     21      17.5883      0.00000
     22      17.5902      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0616      2.00000
      2      -8.3041      2.00000
      3      -6.8065      2.00000
      4      -5.0797      2.00000
      5      -3.8472      2.00000
      6      -1.0460      2.00000
      7       0.5201      2.00000
      8       0.9193      2.00000
      9       1.3573      2.00000
     10       1.9944      2.00000
     11       2.6592      2.00000
     12       2.8298      2.00000
     13       3.4626      2.00000
     14       3.7684      2.00000
     15       7.7253      2.00000
     16       8.1391      2.00000
     17      12.0942      0.00000
     18      12.1046      0.00000
     19      14.6575      0.00000
     20      16.6059      0.00000
     21      16.8661      0.00000
     22      19.2702      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3869      2.00000
      2      -7.7517      2.00000
      3      -6.5733      2.00000
      4      -6.2239      2.00000
      5      -1.5975      2.00000
      6      -0.8904      2.00000
      7      -0.2692      2.00000
      8       0.5668      2.00000
      9       0.7416      2.00000
     10       0.9722      2.00000
     11       1.1870      2.00000
     12       3.5188      2.00000
     13       3.7507      2.00000
     14       5.9491      2.00000
     15       6.7381      2.00000
     16       8.7671      2.00000
     17      10.4007      0.00008
     18      14.2767      0.00000
     19      15.2009      0.00000
     20      15.7047      0.00000
     21      17.1937      0.00000
     22      17.6676      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7381      2.00000
      2      -9.3138      2.00000
      3      -5.9578      2.00000
      4      -3.1671      2.00000
      5      -2.0812      2.00000
      6      -0.7075      2.00000
      7      -0.3654      2.00000
      8      -0.1257      2.00000
      9       1.8878      2.00000
     10       2.4270      2.00000
     11       3.0451      2.00000
     12       3.0817      2.00000
     13       3.8720      2.00000
     14       5.5207      2.00000
     15       8.6483      2.00000
     16       8.6870      2.00000
     17       9.1868      2.00000
     18      13.6125      0.00000
     19      14.4992      0.00000
     20      16.0035      0.00000
     21      16.6500      0.00000
     22      17.1351      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9512      2.00000
      2      -8.9276      2.00000
      3      -4.6732      2.00000
      4      -4.2873      2.00000
      5      -3.1508      2.00000
      6      -2.5325      2.00000
      7      -0.8941      2.00000
      8       1.5258      2.00000
      9       2.3958      2.00000
     10       3.5958      2.00000
     11       3.6302      2.00000
     12       3.9883      2.00000
     13       5.3814      2.00000
     14       5.6767      2.00000
     15       6.1732      2.00000
     16       8.1882      2.00000
     17       9.9626      1.97506
     18      12.1574      0.00000
     19      13.5301      0.00000
     20      15.2502      0.00000
     21      16.3209      0.00000
     22      16.4453      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6090      2.00000
      2      -7.3517      2.00000
      3      -6.4483      2.00000
      4      -5.6527      2.00000
      5      -2.9577      2.00000
      6      -2.6847      2.00000
      7      -1.4208      2.00000
      8       1.9031      2.00000
      9       2.1345      2.00000
     10       2.1571      2.00000
     11       2.5728      2.00000
     12       3.2617      2.00000
     13       4.2414      2.00000
     14       5.0523      2.00000
     15       5.8840      2.00000
     16       9.2636      2.00000
     17      10.7816      0.00000
     18      13.3158      0.00000
     19      15.0187      0.00000
     20      15.6223      0.00000
     21      16.3134      0.00000
     22      16.8731      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3276      2.00000
      2      -7.8813      2.00000
      3      -7.2762      2.00000
      4      -4.7303      2.00000
      5      -2.5059      2.00000
      6      -0.5215      2.00000
      7      -0.3588      2.00000
      8      -0.2852      2.00000
      9       0.0126      2.00000
     10       1.4448      2.00000
     11       2.3506      2.00000
     12       3.0854      2.00000
     13       4.2950      2.00000
     14       5.3860      2.00000
     15       6.2621      2.00000
     16       9.9037      1.99790
     17      11.0971      0.00000
     18      14.0910      0.00000
     19      15.6857      0.00000
     20      16.4672      0.00000
     21      16.6982      0.00000
     22      17.2176      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8750      2.00000
      2      -9.0978      2.00000
      3      -5.5129      2.00000
      4      -4.1534      2.00000
      5      -2.2592      2.00000
      6      -0.2915      2.00000
      7      -0.1853      2.00000
      8       0.5013      2.00000
      9       1.3214      2.00000
     10       2.3274      2.00000
     11       2.5709      2.00000
     12       2.6617      2.00000
     13       4.1406      2.00000
     14       6.9895      2.00000
     15       8.4555      2.00000
     16       8.9628      2.00000
     17       9.4027      2.00000
     18      12.3032      0.00000
     19      14.5927      0.00000
     20      14.9247      0.00000
     21      16.2265      0.00000
     22      17.7713      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6607      2.00000
      2      -6.6872      2.00000
      3      -5.3004      2.00000
      4      -3.8618      2.00000
      5      -3.5812      2.00000
      6      -3.1167      2.00000
      7      -2.7659      2.00000
      8       1.9203      2.00000
      9       2.6033      2.00000
     10       3.2106      2.00000
     11       4.8855      2.00000
     12       4.9464      2.00000
     13       5.6323      2.00000
     14       6.5067      2.00000
     15       6.5955      2.00000
     16       7.2305      2.00000
     17       8.7865      2.00000
     18      11.7994      0.00000
     19      13.4108      0.00000
     20      14.4431      0.00000
     21      15.2378      0.00000
     22      16.0372      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2075      2.00000
      2      -7.2783      2.00000
      3      -5.3857      2.00000
      4      -4.4431      2.00000
      5      -3.5635      2.00000
      6      -3.2817      2.00000
      7      -1.4098      2.00000
      8       0.8172      2.00000
      9       1.6992      2.00000
     10       2.7927      2.00000
     11       3.3440      2.00000
     12       3.5322      2.00000
     13       3.7497      2.00000
     14       4.9390      2.00000
     15       5.3665      2.00000
     16       6.9966      2.00000
     17      11.7167      0.00000
     18      15.2891      0.00000
     19      15.6434      0.00000
     20      15.7477      0.00000
     21      15.9381      0.00000
     22      17.0510      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1436      2.00000
      2      -7.5587      2.00000
      3      -5.8496      2.00000
      4      -4.6738      2.00000
      5      -2.4680      2.00000
      6      -1.9234      2.00000
      7      -0.6149      2.00000
      8      -0.1839      2.00000
      9       1.2194      2.00000
     10       1.3174      2.00000
     11       2.6833      2.00000
     12       3.3004      2.00000
     13       3.5184      2.00000
     14       4.3510      2.00000
     15       5.6540      2.00000
     16       8.6780      2.00000
     17      13.4291      0.00000
     18      14.1496      0.00000
     19      14.9790      0.00000
     20      15.7045      0.00000
     21      16.5916      0.00000
     22      17.6576      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6482      2.00000
      2      -6.8760      2.00000
      3      -5.3290      2.00000
      4      -4.8133      2.00000
      5      -3.5426      2.00000
      6      -2.1433      2.00000
      7       0.0489      2.00000
      8       1.5462      2.00000
      9       1.6179      2.00000
     10       1.8744      2.00000
     11       2.1790      2.00000
     12       4.1970      2.00000
     13       5.8042      2.00000
     14       5.8995      2.00000
     15       8.5251      2.00000
     16       9.3688      2.00000
     17      10.3423      0.00177
     18      10.6179      0.00000
     19      13.0833      0.00000
     20      13.6548      0.00000
     21      16.4795      0.00000
     22      17.6541      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4038      2.00000
      2      -8.6767      2.00000
      3      -6.9553      2.00000
      4      -3.7642      2.00000
      5      -2.8805      2.00000
      6      -1.3736      2.00000
      7      -1.0358      2.00000
      8       0.6194      2.00000
      9       2.7160      2.00000
     10       2.7415      2.00000
     11       3.4063      2.00000
     12       3.8264      2.00000
     13       4.5633      2.00000
     14       6.6127      2.00000
     15       7.1139      2.00000
     16       7.8596      2.00000
     17      10.2034      0.24477
     18      12.3984      0.00000
     19      13.8232      0.00000
     20      15.6018      0.00000
     21      17.3006      0.00000
     22      17.6929      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9132      2.00000
      2      -7.2902      2.00000
      3      -6.6968      2.00000
      4      -6.3525      2.00000
      5      -2.4047      2.00000
      6      -2.3524      2.00000
      7      -0.4694      2.00000
      8       0.0641      2.00000
      9       0.2579      2.00000
     10       0.9964      2.00000
     11       1.5524      2.00000
     12       3.9238      2.00000
     13       4.6275      2.00000
     14       4.9702      2.00000
     15       8.9837      2.00000
     16       9.2974      2.00000
     17      12.6806      0.00000
     18      14.0216      0.00000
     19      14.0517      0.00000
     20      17.1402      0.00000
     21      17.9937      0.00000
     22      18.1413      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0826      2.00000
      2      -7.5746      2.00000
      3      -6.4155      2.00000
      4      -5.3133      2.00000
      5      -4.3264      2.00000
      6      -0.7718      2.00000
      7      -0.5347      2.00000
      8      -0.1433      2.00000
      9       0.0947      2.00000
     10       1.9587      2.00000
     11       2.2402      2.00000
     12       2.4547      2.00000
     13       3.6982      2.00000
     14       3.9813      2.00000
     15      10.0373      1.76468
     16      10.5594      0.00000
     17      13.5381      0.00000
     18      13.6917      0.00000
     19      14.2680      0.00000
     20      16.5917      0.00000
     21      16.8079      0.00000
     22      17.3944      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4783      2.00000
      2      -8.6880      2.00000
      3      -6.6367      2.00000
      4      -4.4775      2.00000
      5      -2.1082      2.00000
      6      -1.8985      2.00000
      7      -0.0433      2.00000
      8       1.3033      2.00000
      9       2.3168      2.00000
     10       2.5740      2.00000
     11       2.7468      2.00000
     12       3.4475      2.00000
     13       4.0944      2.00000
     14       4.3860      2.00000
     15       7.9851      2.00000
     16       9.7536      2.00000
     17      11.3503      0.00000
     18      13.6231      0.00000
     19      13.9569      0.00000
     20      14.4331      0.00000
     21      15.8706      0.00000
     22      16.0461      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3440      2.00000
      2      -8.8460      2.00000
      3      -8.2427      2.00000
      4      -5.4586      2.00000
      5      -2.0064      2.00000
      6      -0.3994      2.00000
      7       0.2867      2.00000
      8       1.3343      2.00000
      9       1.7679      2.00000
     10       2.9582      2.00000
     11       3.1180      2.00000
     12       3.6858      2.00000
     13       4.1470      2.00000
     14       6.8937      2.00000
     15       7.0711      2.00000
     16       8.3357      2.00000
     17      10.3284      0.00339
     18      11.2006      0.00000
     19      13.1745      0.00000
     20      16.0477      0.00000
     21      17.3195      0.00000
     22      18.9452      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9741      2.00000
      2      -7.8046      2.00000
      3      -6.8359      2.00000
      4      -5.6771      2.00000
      5      -4.0908      2.00000
      6      -3.9831      2.00000
      7      -1.0541      2.00000
      8      -0.9361      2.00000
      9       1.6696      2.00000
     10       2.5282      2.00000
     11       3.5367      2.00000
     12       4.0521      2.00000
     13       5.5983      2.00000
     14       6.3002      2.00000
     15       7.9376      2.00000
     16      10.7093      0.00000
     17      10.8906      0.00000
     18      13.2660      0.00000
     19      13.2965      0.00000
     20      15.8555      0.00000
     21      16.0414      0.00000
     22      17.3992      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1679      2.00000
      2      -7.6677      2.00000
      3      -7.1719      2.00000
      4      -5.3634      2.00000
      5      -3.8408      2.00000
      6      -3.0909      2.00000
      7      -1.7295      2.00000
      8      -1.4490      2.00000
      9       1.9653      2.00000
     10       2.6650      2.00000
     11       2.9146      2.00000
     12       4.3938      2.00000
     13       5.0549      2.00000
     14       5.1795      2.00000
     15       9.4342      2.00000
     16      10.8155      0.00000
     17      11.4471      0.00000
     18      13.7913      0.00000
     19      13.9964      0.00000
     20      14.5986      0.00000
     21      15.2271      0.00000
     22      17.4902      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4779      2.00000
      2      -8.6757      2.00000
      3      -8.3700      2.00000
      4      -5.3126      2.00000
      5      -1.6841      2.00000
      6      -0.3039      2.00000
      7       1.0630      2.00000
      8       1.2703      2.00000
      9       1.8471      2.00000
     10       1.9685      2.00000
     11       2.5745      2.00000
     12       3.1452      2.00000
     13       4.1757      2.00000
     14       5.2734      2.00000
     15       7.8977      2.00000
     16       9.9269      1.99401
     17      10.2777      0.02685
     18      12.0619      0.00000
     19      14.7700      0.00000
     20      14.8412      0.00000
     21      16.8719      0.00000
     22      16.8886      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1299      2.00000
      2      -7.5414      2.00000
      3      -7.2221      2.00000
      4      -7.0684      2.00000
      5      -1.6738      2.00000
      6      -1.3542      2.00000
      7      -1.0699      2.00000
      8       2.2807      2.00000
      9       2.7297      2.00000
     10       3.0481      2.00000
     11       3.3136      2.00000
     12       4.7589      2.00000
     13       5.2997      2.00000
     14       6.1464      2.00000
     15       6.4133      2.00000
     16       7.1684      2.00000
     17      11.3554      0.00000
     18      12.2443      0.00000
     19      12.3463      0.00000
     20      15.4342      0.00000
     21      15.8592      0.00000
     22      16.5529      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9190      2.00000
      2      -6.0775      2.00000
      3      -6.0695      2.00000
      4      -6.0372      2.00000
      5      -5.0129      2.00000
      6      -3.9039      2.00000
      7      -2.9447      2.00000
      8      -0.3812      2.00000
      9       2.3421      2.00000
     10       2.8889      2.00000
     11       3.6646      2.00000
     12       4.6259      2.00000
     13       5.5642      2.00000
     14       6.2052      2.00000
     15       7.5844      2.00000
     16      11.6175      0.00000
     17      11.9230      0.00000
     18      12.1690      0.00000
     19      13.8032      0.00000
     20      14.6109      0.00000
     21      14.9832      0.00000
     22      16.2483      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5643      2.00000
      2      -7.4691      2.00000
      3      -6.5589      2.00000
      4      -5.7795      2.00000
      5      -3.2687      2.00000
      6      -2.7444      2.00000
      7      -2.6006      2.00000
      8      -1.7263      2.00000
      9       1.1299      2.00000
     10       2.6713      2.00000
     11       3.4825      2.00000
     12       4.6251      2.00000
     13       5.2164      2.00000
     14       5.7747      2.00000
     15       9.3015      2.00000
     16      10.4517      0.00000
     17      11.5460      0.00000
     18      13.5006      0.00000
     19      14.8997      0.00000
     20      14.9016      0.00000
     21      15.9170      0.00000
     22      16.4466      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0633      2.00000
      2      -7.7297      2.00000
      3      -7.3864      2.00000
      4      -7.0924      2.00000
      5      -0.6553      2.00000
      6       0.1978      2.00000
      7       0.5204      2.00000
      8       1.0199      2.00000
      9       1.0715      2.00000
     10       1.2522      2.00000
     11       2.5394      2.00000
     12       3.3575      2.00000
     13       4.2553      2.00000
     14       8.0589      2.00000
     15       8.3305      2.00000
     16       8.7304      2.00000
     17       9.9352      1.99149
     18      11.3160      0.00000
     19      13.6932      0.00000
     20      15.4005      0.00000
     21      16.0430      0.00000
     22      17.8140      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6650      2.00000
      2      -8.3315      2.00000
      3      -5.5694      2.00000
      4      -5.2825      2.00000
      5      -3.4571      2.00000
      6      -2.5232      2.00000
      7       0.0325      2.00000
      8       0.6965      2.00000
      9       2.8337      2.00000
     10       3.0485      2.00000
     11       4.0374      2.00000
     12       4.6109      2.00000
     13       5.3885      2.00000
     14       5.7666      2.00000
     15       6.2868      2.00000
     16       7.7873      2.00000
     17      11.2978      0.00000
     18      11.7906      0.00000
     19      13.9827      0.00000
     20      15.5633      0.00000
     21      15.9739      0.00000
     22      16.1427      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2747      2.00000
      2      -7.0087      2.00000
      3      -6.4209      2.00000
      4      -5.4435      2.00000
      5      -3.5652      2.00000
      6      -2.7065      2.00000
      7      -2.2746      2.00000
      8       1.0570      2.00000
      9       1.2624      2.00000
     10       1.3652      2.00000
     11       1.5299      2.00000
     12       3.9302      2.00000
     13       4.4560      2.00000
     14       5.8400      2.00000
     15       8.0396      2.00000
     16      10.4702      0.00000
     17      12.1342      0.00000
     18      14.3624      0.00000
     19      15.1241      0.00000
     20      15.8105      0.00000
     21      16.6564      0.00000
     22      17.3702      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2181      2.00000
      2      -7.1074      2.00000
      3      -6.9576      2.00000
      4      -4.7812      2.00000
      5      -4.0961      2.00000
      6      -1.1887      2.00000
      7      -0.8943      2.00000
      8      -0.5826      2.00000
      9      -0.4109      2.00000
     10       2.3058      2.00000
     11       2.5274      2.00000
     12       2.9596      2.00000
     13       3.3977      2.00000
     14       4.6000      2.00000
     15       9.6994      2.00000
     16      10.8760      0.00000
     17      13.4277      0.00000
     18      14.0097      0.00000
     19      14.7673      0.00000
     20      15.7699      0.00000
     21      17.0896      0.00000
     22      18.2672      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6753      2.00000
      2      -8.2627      2.00000
      3      -5.9288      2.00000
      4      -5.5892      2.00000
      5      -3.2479      2.00000
      6      -0.2694      2.00000
      7       0.4862      2.00000
      8       1.3243      2.00000
      9       1.5190      2.00000
     10       2.1063      2.00000
     11       2.4335      2.00000
     12       2.5039      2.00000
     13       4.7139      2.00000
     14       6.0877      2.00000
     15       8.6947      2.00000
     16       9.0554      2.00000
     17      11.7626      0.00000
     18      12.2742      0.00000
     19      13.0663      0.00000
     20      15.6910      0.00000
     21      15.7067      0.00000
     22      17.0125      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
  9.490  12.603   0.000   0.000   0.000  -0.000   0.000   0.000
 12.603  16.737   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -3.710   0.001  -0.001   7.262  -0.001   0.001
  0.000   0.000   0.001  -3.703  -0.002  -0.001   7.253   0.003
  0.000   0.000  -0.001  -0.002  -3.710   0.001   0.003   7.262
 -0.000  -0.000   7.262  -0.001   0.001 -16.313   0.002  -0.000
  0.000   0.000  -0.001   7.253   0.003   0.002 -16.301  -0.004
  0.000   0.000   0.001   0.003   7.262  -0.000  -0.004 -16.315
 total augmentation occupancy for first ion, spin component:           1
  7.584  -3.328  -0.013  -0.071  -0.217  -0.001  -0.010  -0.033
 -3.328   1.545   0.007   0.041   0.122  -0.000   0.005   0.017
 -0.013   0.007   1.743  -0.051   0.074   0.158  -0.011   0.008
 -0.071   0.041  -0.051   1.281   0.088  -0.011   0.074   0.020
 -0.217   0.122   0.074   0.088   1.673   0.008   0.020   0.153
 -0.001  -0.000   0.158  -0.011   0.008   0.016  -0.001   0.001
 -0.010   0.005  -0.011   0.074   0.020  -0.001   0.006   0.002
 -0.033   0.017   0.008   0.020   0.153   0.001   0.002   0.015


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


    CHARGE:  cpu time    0.0496: real time    0.0496
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1187: real time    0.1187
    STRESS:  cpu time    0.2619: real time    0.2619
    FORCOR:  cpu time    0.0281: real time    0.0281
    FORHAR:  cpu time    0.0072: real time    0.0072
    MIXING:  cpu time    0.0009: real time    0.0009
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.98991   110.98991   110.98991
  Ewald    -322.59784  -293.10469  -734.49758    29.49441   -51.94760    96.02184
  Hartree    64.06592    71.11050   -18.57610     3.50080    -9.66365    17.84303
  E(xc)    -120.61764  -120.65264  -122.05750     0.02574    -0.14149     0.32220
  Local    -193.61156  -226.25588   258.15843   -27.88031    56.21620  -103.38572
  n-local   -24.32151   -26.39001   -28.66725    -1.18287    -1.03295     1.67275
  augment    -2.94834    -2.95952    -2.75750    -0.03122     0.02360    -0.05006
  Kinetic   476.11222   488.11682   568.55995    -0.34462    15.48427   -27.70929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.92884     0.85449    31.15236     3.58194     8.93838   -15.28524
  in kB    -437.30410    28.90214  1053.69469   121.15516   302.33115  -517.00664
  external pressure =      215.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.129E+02 0.151E+01 -.450E+01   0.130E+02 -.152E+01 0.454E+01   -.936E-01 0.134E-01 -.379E-01   0.361E-03 -.109E-03 0.220E-03
   0.129E+02 -.151E+01 0.450E+01   -.130E+02 0.152E+01 -.454E+01   0.936E-01 -.134E-01 0.379E-01   -.361E-03 0.109E-03 -.220E-03
   -.129E+02 0.151E+01 -.450E+01   0.130E+02 -.152E+01 0.454E+01   -.936E-01 0.134E-01 -.379E-01   0.361E-03 -.109E-03 0.220E-03
   0.129E+02 -.151E+01 0.450E+01   -.130E+02 0.152E+01 -.454E+01   0.936E-01 -.134E-01 0.379E-01   -.361E-03 0.109E-03 -.220E-03
   -.129E+02 0.151E+01 -.450E+01   0.130E+02 -.152E+01 0.454E+01   -.936E-01 0.134E-01 -.379E-01   0.361E-03 -.109E-03 0.220E-03
   0.129E+02 -.151E+01 0.450E+01   -.130E+02 0.152E+01 -.454E+01   0.936E-01 -.134E-01 0.379E-01   -.361E-03 0.109E-03 -.220E-03
   -.129E+02 0.151E+01 -.450E+01   0.130E+02 -.152E+01 0.454E+01   -.936E-01 0.134E-01 -.379E-01   0.361E-03 -.109E-03 0.220E-03
   0.129E+02 -.151E+01 0.450E+01   -.130E+02 0.152E+01 -.454E+01   0.936E-01 -.134E-01 0.379E-01   -.361E-03 0.109E-03 -.220E-03
 -----------------------------------------------------------------------------------------------
   -.723E-13 0.288E-12 -.131E-12   0.124E-13 0.122E-13 -.888E-15   0.694E-16 0.694E-17 0.694E-17   -.451E-14 0.336E-13 0.764E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80542     -2.01934     -1.18419         0.000665      0.011624      0.002806
      2.18543     -2.50882     -0.79755        -0.000665     -0.011624     -0.002806
      2.08668     -0.62682      1.15885         0.000665      0.011624      0.002806
      3.46668     -1.11630      1.54549        -0.000665     -0.011624     -0.002806
      1.63912      0.26567     -1.30920         0.000665      0.011624      0.002806
      3.01913     -0.22381     -0.92256        -0.000665     -0.011624     -0.002806
      3.27074     -1.62409     -0.64607         0.000665      0.011624      0.002806
      4.65074     -2.11357     -0.25943        -0.000665     -0.011624     -0.002806
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.70561578 eV

  energy  without entropy=      -66.70340328  energy(sigma->0) =      -66.70450953
 
 d Force = 0.1330916E-04[-0.390E-06, 0.270E-04]  d Energy = 0.1309201E-04 0.217E-06
 d Force = 0.2055730E-01[ 0.205E-01, 0.206E-01]  d Ewald  = 0.2055731E-01-0.974E-08


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


    POTLOK:  cpu time    0.0289: real time    0.0289


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




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


    WAVPRE:  cpu time    0.0062: real time    0.0062
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0222: real time    0.0222
     LOOP+:  cpu time    2.7526: real time    2.7530


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0274: real time    0.0274
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5420: real time    0.5420
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0793: real time    0.0814
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6522: real time    0.6544

 eigenvalue-minimisations  :  1558
 total energy-change (2. order) :-0.5823873E-05  (-0.5828623E-04)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7424209 magnetization 

 Broyden mixing:
  rms(total) = 0.51324E-03    rms(broyden)= 0.51297E-03
  rms(prec ) = 0.95343E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.20230014
  -Hartree energ DENC   =      -116.59956840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11674259
  PAW double counting   =      3131.29902668    -3136.72299358
  entropy T*S    EENTRO =        -0.00218136
  eigenvalues    EBANDS =         5.21344192
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70562209 eV

  energy without entropy =      -66.70344073  energy(sigma->0) =      -66.70453141


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0312: real time    0.0312
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.8023: real time    0.8023
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.8366: real time    0.8366

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) :-0.3843036E-06  (-0.9508388E-06)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7424209 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.20230014
  -Hartree energ DENC   =      -116.59918426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11670219
  PAW double counting   =      3131.25777834    -3136.68172371
  entropy T*S    EENTRO =        -0.00218290
  eigenvalues    EBANDS =         5.21307780
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70562247 eV

  energy without entropy =      -66.70343958  energy(sigma->0) =      -66.70453102


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2579       2 -46.2579       3 -46.2579       4 -46.2579       5 -46.2579
       6 -46.2579       7 -46.2579       8 -46.2579
 
 
 
 E-fermi :  10.1236     XC(G=0): -13.0741     alpha+bet :-16.9267

 Fermi energy:        10.1236325139

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5549      2.00000
      2      -7.3428      2.00000
      3      -5.7770      2.00000
      4      -3.8921      2.00000
      5      -2.8911      2.00000
      6      -1.9732      2.00000
      7      -1.7402      2.00000
      8       0.8452      2.00000
      9       1.4707      2.00000
     10       3.4298      2.00000
     11       3.8994      2.00000
     12       4.8964      2.00000
     13       5.6643      2.00000
     14       5.9012      2.00000
     15       6.4822      2.00000
     16       8.4745      2.00000
     17       9.0808      2.00000
     18      10.6771      0.00000
     19      14.6778      0.00000
     20      15.5534      0.00000
     21      16.1612      0.00000
     22      16.6544      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0294      2.00000
      2      -7.3916      2.00000
      3      -6.4842      2.00000
      4      -4.5253      2.00000
      5      -3.2201      2.00000
      6      -1.3761      2.00000
      7      -0.6257      2.00000
      8      -0.0017      2.00000
      9       1.8596      2.00000
     10       2.0947      2.00000
     11       2.2532      2.00000
     12       3.0679      2.00000
     13       4.2812      2.00000
     14       4.9846      2.00000
     15       5.5619      2.00000
     16       6.0692      2.00000
     17      13.1481      0.00000
     18      14.2144      0.00000
     19      14.4076      0.00000
     20      16.6501      0.00000
     21      17.9109      0.00000
     22      18.5154      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1606      2.00000
      2      -7.2279      2.00000
      3      -5.6788      2.00000
      4      -5.6292      2.00000
      5      -2.9679      2.00000
      6      -0.9251      2.00000
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      8       0.7547      2.00000
      9       0.8726      2.00000
     10       1.7244      2.00000
     11       2.1232      2.00000
     12       2.3340      2.00000
     13       4.0151      2.00000
     14       4.0522      2.00000
     15       6.8369      2.00000
     16       7.0923      2.00000
     17      12.2429      0.00000
     18      15.5381      0.00000
     19      15.8846      0.00000
     20      16.4777      0.00000
     21      16.6492      0.00000
     22      17.1542      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6017      2.00000
      2      -7.1148      2.00000
      3      -5.9415      2.00000
      4      -3.9440      2.00000
      5      -3.2881      2.00000
      6      -1.4797      2.00000
      7      -1.0696      2.00000
      8       0.7696      2.00000
      9       1.7583      2.00000
     10       2.7602      2.00000
     11       3.3376      2.00000
     12       3.8168      2.00000
     13       4.7512      2.00000
     14       5.4997      2.00000
     15       8.8386      2.00000
     16       8.9852      2.00000
     17       9.0668      2.00000
     18      12.7263      0.00000
     19      13.5576      0.00000
     20      14.4956      0.00000
     21      15.3073      0.00000
     22      16.5410      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6318      2.00000
      2      -9.4646      2.00000
      3      -5.5542      2.00000
      4      -3.9229      2.00000
      5      -2.1867      2.00000
      6      -1.5606      2.00000
      7       0.5856      2.00000
      8       0.6280      2.00000
      9       1.1210      2.00000
     10       2.3189      2.00000
     11       3.2574      2.00000
     12       4.2236      2.00000
     13       4.6086      2.00000
     14       5.5508      2.00000
     15       6.4979      2.00000
     16       9.2552      2.00000
     17      10.6534      0.00000
     18      10.7076      0.00000
     19      13.8913      0.00000
     20      16.3014      0.00000
     21      17.5891      0.00000
     22      17.5902      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0616      2.00000
      2      -8.3040      2.00000
      3      -6.8063      2.00000
      4      -5.0808      2.00000
      5      -3.8448      2.00000
      6      -1.0471      2.00000
      7       0.5190      2.00000
      8       0.9209      2.00000
      9       1.3571      2.00000
     10       1.9931      2.00000
     11       2.6603      2.00000
     12       2.8283      2.00000
     13       3.4642      2.00000
     14       3.7688      2.00000
     15       7.7261      2.00000
     16       8.1402      2.00000
     17      12.0922      0.00000
     18      12.1030      0.00000
     19      14.6580      0.00000
     20      16.6072      0.00000
     21      16.8711      0.00000
     22      19.2682      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3868      2.00000
      2      -7.7517      2.00000
      3      -6.5731      2.00000
      4      -6.2238      2.00000
      5      -1.5957      2.00000
      6      -0.8890      2.00000
      7      -0.2693      2.00000
      8       0.5655      2.00000
      9       0.7397      2.00000
     10       0.9705      2.00000
     11       1.1857      2.00000
     12       3.5206      2.00000
     13       3.7529      2.00000
     14       5.9494      2.00000
     15       6.7384      2.00000
     16       8.7675      2.00000
     17      10.4001      0.00009
     18      14.2759      0.00000
     19      15.2028      0.00000
     20      15.7074      0.00000
     21      17.1925      0.00000
     22      17.6677      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7381      2.00000
      2      -9.3137      2.00000
      3      -5.9576      2.00000
      4      -3.1665      2.00000
      5      -2.0812      2.00000
      6      -0.7078      2.00000
      7      -0.3661      2.00000
      8      -0.1247      2.00000
      9       1.8874      2.00000
     10       2.4261      2.00000
     11       3.0466      2.00000
     12       3.0809      2.00000
     13       3.8730      2.00000
     14       5.5187      2.00000
     15       8.6512      2.00000
     16       8.6875      2.00000
     17       9.1864      2.00000
     18      13.6130      0.00000
     19      14.5003      0.00000
     20      16.0028      0.00000
     21      16.6513      0.00000
     22      17.1396      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9512      2.00000
      2      -8.9276      2.00000
      3      -4.6733      2.00000
      4      -4.2862      2.00000
      5      -3.1528      2.00000
      6      -2.5311      2.00000
      7      -0.8938      2.00000
      8       1.5248      2.00000
      9       2.3973      2.00000
     10       3.5956      2.00000
     11       3.6301      2.00000
     12       3.9896      2.00000
     13       5.3801      2.00000
     14       5.6755      2.00000
     15       6.1734      2.00000
     16       8.1878      2.00000
     17       9.9648      1.97535
     18      12.1579      0.00000
     19      13.5309      0.00000
     20      15.2493      0.00000
     21      16.3216      0.00000
     22      16.4466      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6089      2.00000
      2      -7.3517      2.00000
      3      -6.4484      2.00000
      4      -5.6522      2.00000
      5      -2.9564      2.00000
      6      -2.6862      2.00000
      7      -1.4202      2.00000
      8       1.9025      2.00000
      9       2.1331      2.00000
     10       2.1573      2.00000
     11       2.5741      2.00000
     12       3.2622      2.00000
     13       4.2383      2.00000
     14       5.0556      2.00000
     15       5.8843      2.00000
     16       9.2637      2.00000
     17      10.7814      0.00000
     18      13.3148      0.00000
     19      15.0199      0.00000
     20      15.6255      0.00000
     21      16.3135      0.00000
     22      16.8724      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3275      2.00000
      2      -7.8812      2.00000
      3      -7.2760      2.00000
      4      -4.7302      2.00000
      5      -2.5055      2.00000
      6      -0.5234      2.00000
      7      -0.3571      2.00000
      8      -0.2854      2.00000
      9       0.0125      2.00000
     10       1.4470      2.00000
     11       2.3490      2.00000
     12       3.0835      2.00000
     13       4.2972      2.00000
     14       5.3862      2.00000
     15       6.2629      2.00000
     16       9.9043      1.99808
     17      11.0952      0.00000
     18      14.0900      0.00000
     19      15.6843      0.00000
     20      16.4685      0.00000
     21      16.7012      0.00000
     22      17.2162      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8749      2.00000
      2      -9.0977      2.00000
      3      -5.5126      2.00000
      4      -4.1530      2.00000
      5      -2.2606      2.00000
      6      -0.2918      2.00000
      7      -0.1839      2.00000
      8       0.5014      2.00000
      9       1.3204      2.00000
     10       2.3280      2.00000
     11       2.5739      2.00000
     12       2.6622      2.00000
     13       4.1376      2.00000
     14       6.9894      2.00000
     15       8.4555      2.00000
     16       8.9626      2.00000
     17       9.4028      2.00000
     18      12.3048      0.00000
     19      14.5927      0.00000
     20      14.9232      0.00000
     21      16.2267      0.00000
     22      17.7746      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6606      2.00000
      2      -6.6870      2.00000
      3      -5.3002      2.00000
      4      -3.8618      2.00000
      5      -3.5823      2.00000
      6      -3.1143      2.00000
      7      -2.7668      2.00000
      8       1.9191      2.00000
      9       2.6048      2.00000
     10       3.2106      2.00000
     11       4.8835      2.00000
     12       4.9466      2.00000
     13       5.6365      2.00000
     14       6.5024      2.00000
     15       6.5950      2.00000
     16       7.2310      2.00000
     17       8.7897      2.00000
     18      11.7983      0.00000
     19      13.4099      0.00000
     20      14.4445      0.00000
     21      15.2391      0.00000
     22      16.0369      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2074      2.00000
      2      -7.2782      2.00000
      3      -5.3855      2.00000
      4      -4.4415      2.00000
      5      -3.5659      2.00000
      6      -3.2817      2.00000
      7      -1.4086      2.00000
      8       0.8184      2.00000
      9       1.6991      2.00000
     10       2.7913      2.00000
     11       3.3441      2.00000
     12       3.5330      2.00000
     13       3.7500      2.00000
     14       4.9392      2.00000
     15       5.3659      2.00000
     16       6.9962      2.00000
     17      11.7172      0.00000
     18      15.2866      0.00000
     19      15.6433      0.00000
     20      15.7464      0.00000
     21      15.9377      0.00000
     22      17.0532      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1436      2.00000
      2      -7.5585      2.00000
      3      -5.8493      2.00000
      4      -4.6736      2.00000
      5      -2.4693      2.00000
      6      -1.9245      2.00000
      7      -0.6135      2.00000
      8      -0.1827      2.00000
      9       1.2212      2.00000
     10       1.3175      2.00000
     11       2.6835      2.00000
     12       3.3005      2.00000
     13       3.5181      2.00000
     14       4.3492      2.00000
     15       5.6542      2.00000
     16       8.6784      2.00000
     17      13.4281      0.00000
     18      14.1479      0.00000
     19      14.9776      0.00000
     20      15.7051      0.00000
     21      16.5907      0.00000
     22      17.6567      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6482      2.00000
      2      -6.8759      2.00000
      3      -5.3289      2.00000
      4      -4.8129      2.00000
      5      -3.5428      2.00000
      6      -2.1443      2.00000
      7       0.0500      2.00000
      8       1.5478      2.00000
      9       1.6171      2.00000
     10       1.8746      2.00000
     11       2.1778      2.00000
     12       4.2000      2.00000
     13       5.8048      2.00000
     14       5.8964      2.00000
     15       8.5246      2.00000
     16       9.3693      2.00000
     17      10.3444      0.00179
     18      10.6162      0.00000
     19      13.0820      0.00000
     20      13.6557      0.00000
     21      16.4812      0.00000
     22      17.6556      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4038      2.00000
      2      -8.6768      2.00000
      3      -6.9551      2.00000
      4      -3.7631      2.00000
      5      -2.8812      2.00000
      6      -1.3734      2.00000
      7      -1.0359      2.00000
      8       0.6200      2.00000
      9       2.7157      2.00000
     10       2.7418      2.00000
     11       3.4056      2.00000
     12       3.8275      2.00000
     13       4.5625      2.00000
     14       6.6107      2.00000
     15       7.1145      2.00000
     16       7.8607      2.00000
     17      10.2068      0.23959
     18      12.3966      0.00000
     19      13.8216      0.00000
     20      15.6031      0.00000
     21      17.3022      0.00000
     22      17.6976      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9132      2.00000
      2      -7.2903      2.00000
      3      -6.6965      2.00000
      4      -6.3523      2.00000
      5      -2.4049      2.00000
      6      -2.3513      2.00000
      7      -0.4695      2.00000
      8       0.0644      2.00000
      9       0.2578      2.00000
     10       0.9953      2.00000
     11       1.5528      2.00000
     12       3.9240      2.00000
     13       4.6275      2.00000
     14       4.9701      2.00000
     15       8.9839      2.00000
     16       9.2989      2.00000
     17      12.6803      0.00000
     18      14.0202      0.00000
     19      14.0490      0.00000
     20      17.1426      0.00000
     21      17.9957      0.00000
     22      18.1420      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0826      2.00000
      2      -7.5745      2.00000
      3      -6.4153      2.00000
      4      -5.3146      2.00000
      5      -4.3239      2.00000
      6      -0.7717      2.00000
      7      -0.5359      2.00000
      8      -0.1434      2.00000
      9       0.0949      2.00000
     10       1.9585      2.00000
     11       2.2407      2.00000
     12       2.4533      2.00000
     13       3.6982      2.00000
     14       3.9826      2.00000
     15      10.0392      1.76773
     16      10.5601      0.00000
     17      13.5369      0.00000
     18      13.6919      0.00000
     19      14.2645      0.00000
     20      16.5932      0.00000
     21      16.8102      0.00000
     22      17.3959      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4783      2.00000
      2      -8.6880      2.00000
      3      -6.6366      2.00000
      4      -4.4770      2.00000
      5      -2.1072      2.00000
      6      -1.8984      2.00000
      7      -0.0443      2.00000
      8       1.3032      2.00000
      9       2.3163      2.00000
     10       2.5739      2.00000
     11       2.7459      2.00000
     12       3.4474      2.00000
     13       4.0949      2.00000
     14       4.3872      2.00000
     15       7.9843      2.00000
     16       9.7552      2.00000
     17      11.3525      0.00000
     18      13.6248      0.00000
     19      13.9545      0.00000
     20      14.4321      0.00000
     21      15.8728      0.00000
     22      16.0478      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3440      2.00000
      2      -8.8459      2.00000
      3      -8.2427      2.00000
      4      -5.4583      2.00000
      5      -2.0077      2.00000
      6      -0.3980      2.00000
      7       0.2882      2.00000
      8       1.3347      2.00000
      9       1.7689      2.00000
     10       2.9581      2.00000
     11       3.1165      2.00000
     12       3.6856      2.00000
     13       4.1461      2.00000
     14       6.8923      2.00000
     15       7.0712      2.00000
     16       8.3363      2.00000
     17      10.3308      0.00339
     18      11.1998      0.00000
     19      13.1745      0.00000
     20      16.0461      0.00000
     21      17.3181      0.00000
     22      18.9496      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9739      2.00000
      2      -7.8045      2.00000
      3      -6.8363      2.00000
      4      -5.6763      2.00000
      5      -4.0893      2.00000
      6      -3.9847      2.00000
      7      -1.0541      2.00000
      8      -0.9359      2.00000
      9       1.6710      2.00000
     10       2.5268      2.00000
     11       3.5364      2.00000
     12       4.0521      2.00000
     13       5.5986      2.00000
     14       6.3012      2.00000
     15       7.9382      2.00000
     16      10.7074      0.00000
     17      10.8923      0.00000
     18      13.2650      0.00000
     19      13.2943      0.00000
     20      15.8569      0.00000
     21      16.0424      0.00000
     22      17.3982      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1679      2.00000
      2      -7.6676      2.00000
      3      -7.1721      2.00000
      4      -5.3632      2.00000
      5      -3.8394      2.00000
      6      -3.0909      2.00000
      7      -1.7304      2.00000
      8      -1.4491      2.00000
      9       1.9639      2.00000
     10       2.6666      2.00000
     11       2.9147      2.00000
     12       4.3905      2.00000
     13       5.0551      2.00000
     14       5.1830      2.00000
     15       9.4362      2.00000
     16      10.8147      0.00000
     17      11.4475      0.00000
     18      13.7875      0.00000
     19      13.9961      0.00000
     20      14.6000      0.00000
     21      15.2288      0.00000
     22      17.4911      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4779      2.00000
      2      -8.6756      2.00000
      3      -8.3700      2.00000
      4      -5.3125      2.00000
      5      -1.6839      2.00000
      6      -0.3019      2.00000
      7       1.0631      2.00000
      8       1.2688      2.00000
      9       1.8479      2.00000
     10       1.9663      2.00000
     11       2.5766      2.00000
     12       3.1440      2.00000
     13       4.1764      2.00000
     14       5.2722      2.00000
     15       7.8973      2.00000
     16       9.9289      1.99411
     17      10.2798      0.02720
     18      12.0595      0.00000
     19      14.7706      0.00000
     20      14.8408      0.00000
     21      16.8738      0.00000
     22      16.8897      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1299      2.00000
      2      -7.5413      2.00000
      3      -7.2221      2.00000
      4      -7.0683      2.00000
      5      -1.6724      2.00000
      6      -1.3540      2.00000
      7      -1.0707      2.00000
      8       2.2822      2.00000
      9       2.7281      2.00000
     10       3.0481      2.00000
     11       3.3145      2.00000
     12       4.7615      2.00000
     13       5.2964      2.00000
     14       6.1459      2.00000
     15       6.4128      2.00000
     16       7.1685      2.00000
     17      11.3555      0.00000
     18      12.2456      0.00000
     19      12.3474      0.00000
     20      15.4319      0.00000
     21      15.8586      0.00000
     22      16.5542      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9189      2.00000
      2      -6.0788      2.00000
      3      -6.0693      2.00000
      4      -6.0368      2.00000
      5      -5.0104      2.00000
      6      -3.9051      2.00000
      7      -2.9446      2.00000
      8      -0.3812      2.00000
      9       2.3436      2.00000
     10       2.8874      2.00000
     11       3.6647      2.00000
     12       4.6260      2.00000
     13       5.5633      2.00000
     14       6.2061      2.00000
     15       7.5852      2.00000
     16      11.6168      0.00000
     17      11.9222      0.00000
     18      12.1698      0.00000
     19      13.8022      0.00000
     20      14.6110      0.00000
     21      14.9834      0.00000
     22      16.2476      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5643      2.00000
      2      -7.4689      2.00000
      3      -6.5586      2.00000
      4      -5.7794      2.00000
      5      -3.2699      2.00000
      6      -2.7444      2.00000
      7      -2.5993      2.00000
      8      -1.7264      2.00000
      9       1.1314      2.00000
     10       2.6716      2.00000
     11       3.4809      2.00000
     12       4.6236      2.00000
     13       5.2181      2.00000
     14       5.7754      2.00000
     15       9.3031      2.00000
     16      10.4498      0.00000
     17      11.5467      0.00000
     18      13.4974      0.00000
     19      14.8989      0.00000
     20      14.8993      0.00000
     21      15.9186      0.00000
     22      16.4453      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0633      2.00000
      2      -7.7296      2.00000
      3      -7.3862      2.00000
      4      -7.0924      2.00000
      5      -0.6567      2.00000
      6       0.1972      2.00000
      7       0.5222      2.00000
      8       1.0202      2.00000
      9       1.0735      2.00000
     10       1.2533      2.00000
     11       2.5411      2.00000
     12       3.3554      2.00000
     13       4.2531      2.00000
     14       8.0601      2.00000
     15       8.3306      2.00000
     16       8.7291      2.00000
     17       9.9340      1.99267
     18      11.3176      0.00000
     19      13.6929      0.00000
     20      15.3999      0.00000
     21      16.0430      0.00000
     22      17.8126      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6650      2.00000
      2      -8.3316      2.00000
      3      -5.5691      2.00000
      4      -5.2825      2.00000
      5      -3.4571      2.00000
      6      -2.5216      2.00000
      7       0.0319      2.00000
      8       0.6951      2.00000
      9       2.8339      2.00000
     10       3.0497      2.00000
     11       4.0367      2.00000
     12       4.6133      2.00000
     13       5.3866      2.00000
     14       5.7664      2.00000
     15       6.2855      2.00000
     16       7.7885      2.00000
     17      11.3003      0.00000
     18      11.7887      0.00000
     19      13.9845      0.00000
     20      15.5647      0.00000
     21      15.9731      0.00000
     22      16.1417      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2747      2.00000
      2      -7.0087      2.00000
      3      -6.4211      2.00000
      4      -5.4432      2.00000
      5      -3.5639      2.00000
      6      -2.7065      2.00000
      7      -2.2751      2.00000
      8       1.0579      2.00000
      9       1.2626      2.00000
     10       1.3640      2.00000
     11       1.5298      2.00000
     12       3.9302      2.00000
     13       4.4561      2.00000
     14       5.8398      2.00000
     15       8.0407      2.00000
     16      10.4695      0.00000
     17      12.1351      0.00000
     18      14.3599      0.00000
     19      15.1241      0.00000
     20      15.8092      0.00000
     21      16.6580      0.00000
     22      17.3744      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2180      2.00000
      2      -7.1072      2.00000
      3      -6.9575      2.00000
      4      -4.7795      2.00000
      5      -4.0984      2.00000
      6      -1.1878      2.00000
      7      -0.8930      2.00000
      8      -0.5827      2.00000
      9      -0.4110      2.00000
     10       2.3061      2.00000
     11       2.5280      2.00000
     12       2.9582      2.00000
     13       3.3977      2.00000
     14       4.5999      2.00000
     15       9.7007      2.00000
     16      10.8775      0.00000
     17      13.4254      0.00000
     18      14.0082      0.00000
     19      14.7648      0.00000
     20      15.7684      0.00000
     21      17.0894      0.00000
     22      18.2660      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6752      2.00000
      2      -8.2627      2.00000
      3      -5.9285      2.00000
      4      -5.5889      2.00000
      5      -3.2482      2.00000
      6      -0.2691      2.00000
      7       0.4875      2.00000
      8       1.3239      2.00000
      9       1.5172      2.00000
     10       2.1049      2.00000
     11       2.4354      2.00000
     12       2.5062      2.00000
     13       4.7121      2.00000
     14       6.0883      2.00000
     15       8.6934      2.00000
     16       9.0561      2.00000
     17      11.7608      0.00000
     18      12.2764      0.00000
     19      13.0683      0.00000
     20      15.6896      0.00000
     21      15.7050      0.00000
     22      17.0151      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
  9.490  12.603   0.000   0.000   0.000  -0.000   0.000   0.000
 12.603  16.737   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -3.710   0.001  -0.001   7.262  -0.001   0.001
  0.000   0.000   0.001  -3.703  -0.002  -0.001   7.253   0.003
  0.000   0.000  -0.001  -0.002  -3.710   0.001   0.003   7.262
 -0.000  -0.000   7.262  -0.001   0.001 -16.313   0.002  -0.000
  0.000   0.000  -0.001   7.253   0.003   0.002 -16.301  -0.004
  0.000   0.000   0.001   0.003   7.262  -0.000  -0.004 -16.315
 total augmentation occupancy for first ion, spin component:           1
  7.584  -3.328  -0.011  -0.071  -0.216  -0.000  -0.011  -0.033
 -3.328   1.545   0.006   0.041   0.122  -0.000   0.005   0.016
 -0.011   0.006   1.744  -0.051   0.074   0.158  -0.011   0.008
 -0.071   0.041  -0.051   1.281   0.088  -0.011   0.074   0.020
 -0.216   0.122   0.074   0.088   1.672   0.008   0.020   0.153
 -0.000  -0.000   0.158  -0.011   0.008   0.016  -0.001   0.001
 -0.011   0.005  -0.011   0.074   0.020  -0.001   0.006   0.002
 -0.033   0.016   0.008   0.020   0.153   0.001   0.002   0.015


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


    CHARGE:  cpu time    0.0741: real time    0.0741
    FORLOC:  cpu time    0.0034: real time    0.0034
    FORNL :  cpu time    0.1647: real time    0.1647
    STRESS:  cpu time    0.4039: real time    0.4039
    FORCOR:  cpu time    0.0397: real time    0.0397
    FORHAR:  cpu time    0.0101: real time    0.0101
    MIXING:  cpu time    0.0014: real time    0.0014
    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   110.98991   110.98991   110.98991
  Ewald    -322.76635  -292.97824  -734.45955    29.31603   -52.01163    96.02061
  Hartree    64.04133    71.12443   -18.56726     3.47417    -9.67347    17.84384
  E(xc)    -120.61798  -120.65221  -122.05717     0.02533    -0.14161     0.32225
  Local    -193.44917  -226.37495   258.11753   -27.70547    56.27996  -103.38575
  n-local   -24.32264   -26.38804   -28.66634    -1.18440    -1.03344     1.67285
  augment    -2.94797    -2.95965    -2.75749    -0.03089     0.02370    -0.05005
  Kinetic   476.13807   488.09289   568.55189    -0.31856    15.49127   -27.71350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.93481     0.85414    31.15152     3.57623     8.93477   -15.28975
  in kB    -437.50582    28.89019  1053.66649   120.96195   302.20904  -517.15909
  external pressure =      215.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.129E+02 0.155E+01 -.451E+01   0.130E+02 -.156E+01 0.456E+01   -.945E-01 0.819E-02 -.403E-01   -.114E-02 -.260E-02 -.218E-03
   0.129E+02 -.155E+01 0.451E+01   -.130E+02 0.156E+01 -.456E+01   0.945E-01 -.819E-02 0.403E-01   0.114E-02 0.260E-02 0.218E-03
   -.129E+02 0.155E+01 -.451E+01   0.130E+02 -.156E+01 0.456E+01   -.945E-01 0.819E-02 -.403E-01   -.114E-02 -.260E-02 -.218E-03
   0.129E+02 -.155E+01 0.451E+01   -.130E+02 0.156E+01 -.456E+01   0.945E-01 -.819E-02 0.403E-01   0.114E-02 0.260E-02 0.218E-03
   -.129E+02 0.155E+01 -.451E+01   0.130E+02 -.156E+01 0.456E+01   -.945E-01 0.819E-02 -.403E-01   -.114E-02 -.260E-02 -.218E-03
   0.129E+02 -.155E+01 0.451E+01   -.130E+02 0.156E+01 -.456E+01   0.945E-01 -.819E-02 0.403E-01   0.114E-02 0.260E-02 0.218E-03
   -.129E+02 0.155E+01 -.451E+01   0.130E+02 -.156E+01 0.456E+01   -.945E-01 0.819E-02 -.403E-01   -.114E-02 -.260E-02 -.218E-03
   0.129E+02 -.155E+01 0.451E+01   -.130E+02 0.156E+01 -.456E+01   0.945E-01 -.819E-02 0.403E-01   0.114E-02 0.260E-02 0.218E-03
 -----------------------------------------------------------------------------------------------
   -.226E-12 -.252E-13 -.126E-11   -.142E-13 -.600E-14 -.533E-14   0.125E-15 0.000E+00 -.208E-16   0.279E-13 0.660E-13 0.216E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80545     -2.01919     -1.18412        -0.004362     -0.002078      0.001994
      2.18540     -2.50897     -0.79763         0.004362      0.002078     -0.001994
      2.08671     -0.62667      1.15892        -0.004362     -0.002078      0.001994
      3.46665     -1.11645      1.54541         0.004362      0.002078     -0.001994
      1.63915      0.26582     -1.30913        -0.004362     -0.002078      0.001994
      3.01910     -0.22396     -0.92264         0.004362      0.002078     -0.001994
      3.27077     -1.62394     -0.64600        -0.004362     -0.002078      0.001994
      4.65071     -2.11372     -0.25951         0.004362      0.002078     -0.001994
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.70562247 eV

  energy  without entropy=      -66.70343958  energy(sigma->0) =      -66.70453102
 
 d Force = 0.6644778E-05[-0.239E-05, 0.157E-04]  d Energy = 0.6694987E-05-0.502E-07
 d Force = 0.4038397E-02[ 0.401E-02, 0.406E-02]  d Ewald  = 0.4038397E-02 0.655E-10


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


    POTLOK:  cpu time    0.0554: real time    0.0555


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000007  1 .order   -0.000007   -0.000016    0.000002
  (g-gl).g =-0.142E-03      g.g   = 0.554E-04  gl.gl    = 0.738E-02
 g(Force)  = 0.554E-04   g(Stress)= 0.000E+00 ortho     = 0.127E-04
 gamma     =  -0.01925
 trial     =   0.28444
 opt step  =   0.24686  (harmonic =   0.24686) maximal distance =0.00012940
 next E    =   -66.705623   (d E  =  -0.00001)


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


    WAVPRE:  cpu time    0.0092: real time    0.0092
    FEWALD:  cpu time    0.0002: real time    0.0001
    ORTHCH:  cpu time    0.0368: real time    0.0368
     LOOP+:  cpu time    2.2940: real time    2.2962


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0420
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.7552: real time    0.7566
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8547: real time    0.8561

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2445245E-06  (-0.1418581E-05)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7424231 magnetization 

 Broyden mixing:
  rms(total) = 0.79968E-04    rms(broyden)= 0.79948E-04
  rms(prec ) = 0.17170E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.20176947
  -Hartree energ DENC   =      -116.59866544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11665252
  PAW double counting   =      3131.17475283    -3136.59866777
  entropy T*S    EENTRO =        -0.00218920
  eigenvalues    EBANDS =         5.21205397
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70562233 eV

  energy without entropy =      -66.70343313  energy(sigma->0) =      -66.70452773


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0299: real time    0.0299
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.3841: real time    0.3842
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4168: real time    0.4168

 eigenvalue-minimisations  :   794
 total energy-change (2. order) :-0.2686579E-07  (-0.4724942E-07)
 number of electron      32.0000001 magnetization 
 augmentation part        0.7424231 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.98990814
  Ewald energy   TEWEN  =     -1350.20176947
  -Hartree energ DENC   =      -116.59874873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.11666047
  PAW double counting   =      3131.17372576    -3136.59764470
  entropy T*S    EENTRO =        -0.00218889
  eigenvalues    EBANDS =         5.21213299
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.70562236 eV

  energy without entropy =      -66.70343347  energy(sigma->0) =      -66.70452791


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -46.2580       2 -46.2580       3 -46.2580       4 -46.2580       5 -46.2580
       6 -46.2580       7 -46.2580       8 -46.2580
 
 
 
 E-fermi :  10.1232     XC(G=0): -13.0741     alpha+bet :-16.9267

 Fermi energy:        10.1232043015

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.5549      2.00000
      2      -7.3428      2.00000
      3      -5.7770      2.00000
      4      -3.8923      2.00000
      5      -2.8911      2.00000
      6      -1.9731      2.00000
      7      -1.7402      2.00000
      8       0.8453      2.00000
      9       1.4705      2.00000
     10       3.4297      2.00000
     11       3.8997      2.00000
     12       4.8957      2.00000
     13       5.6644      2.00000
     14       5.9019      2.00000
     15       6.4820      2.00000
     16       8.4744      2.00000
     17       9.0803      2.00000
     18      10.6775      0.00000
     19      14.6781      0.00000
     20      15.5531      0.00000
     21      16.1615      0.00000
     22      16.6540      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0294      2.00000
      2      -7.3916      2.00000
      3      -6.4843      2.00000
      4      -4.5252      2.00000
      5      -3.2203      2.00000
      6      -1.3760      2.00000
      7      -0.6256      2.00000
      8      -0.0018      2.00000
      9       1.8595      2.00000
     10       2.0948      2.00000
     11       2.2532      2.00000
     12       3.0672      2.00000
     13       4.2818      2.00000
     14       4.9847      2.00000
     15       5.5618      2.00000
     16       6.0692      2.00000
     17      13.1480      0.00000
     18      14.2148      0.00000
     19      14.4078      0.00000
     20      16.6504      0.00000
     21      17.9106      0.00000
     22      18.5160      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1606      2.00000
      2      -7.2279      2.00000
      3      -5.6789      2.00000
      4      -5.6292      2.00000
      5      -2.9682      2.00000
      6      -0.9249      2.00000
      7      -0.4200      2.00000
      8       0.7546      2.00000
      9       0.8720      2.00000
     10       1.7240      2.00000
     11       2.1237      2.00000
     12       2.3338      2.00000
     13       4.0151      2.00000
     14       4.0522      2.00000
     15       6.8369      2.00000
     16       7.0922      2.00000
     17      12.2429      0.00000
     18      15.5383      0.00000
     19      15.8848      0.00000
     20      16.4779      0.00000
     21      16.6494      0.00000
     22      17.1538      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6017      2.00000
      2      -7.1149      2.00000
      3      -5.9416      2.00000
      4      -3.9442      2.00000
      5      -3.2881      2.00000
      6      -1.4795      2.00000
      7      -1.0699      2.00000
      8       0.7700      2.00000
      9       1.7583      2.00000
     10       2.7599      2.00000
     11       3.3379      2.00000
     12       3.8168      2.00000
     13       4.7506      2.00000
     14       5.5002      2.00000
     15       8.8387      2.00000
     16       8.9847      2.00000
     17       9.0667      2.00000
     18      12.7265      0.00000
     19      13.5575      0.00000
     20      14.4959      0.00000
     21      15.3069      0.00000
     22      16.5403      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6318      2.00000
      2      -9.4646      2.00000
      3      -5.5543      2.00000
      4      -3.9233      2.00000
      5      -2.1862      2.00000
      6      -1.5607      2.00000
      7       0.5856      2.00000
      8       0.6280      2.00000
      9       1.1207      2.00000
     10       2.3187      2.00000
     11       3.2575      2.00000
     12       4.2235      2.00000
     13       4.6088      2.00000
     14       5.5509      2.00000
     15       6.4979      2.00000
     16       9.2551      2.00000
     17      10.6531      0.00000
     18      10.7076      0.00000
     19      13.8913      0.00000
     20      16.3013      0.00000
     21      17.5890      0.00000
     22      17.5902      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0616      2.00000
      2      -8.3041      2.00000
      3      -6.8063      2.00000
      4      -5.0805      2.00000
      5      -3.8455      2.00000
      6      -1.0469      2.00000
      7       0.5192      2.00000
      8       0.9205      2.00000
      9       1.3572      2.00000
     10       1.9934      2.00000
     11       2.6600      2.00000
     12       2.8287      2.00000
     13       3.4638      2.00000
     14       3.7688      2.00000
     15       7.7260      2.00000
     16       8.1400      2.00000
     17      12.0926      0.00000
     18      12.1033      0.00000
     19      14.6579      0.00000
     20      16.6069      0.00000
     21      16.8703      0.00000
     22      19.2678      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3869      2.00000
      2      -7.7517      2.00000
      3      -6.5731      2.00000
      4      -6.2238      2.00000
      5      -1.5962      2.00000
      6      -0.8894      2.00000
      7      -0.2693      2.00000
      8       0.5658      2.00000
      9       0.7402      2.00000
     10       0.9708      2.00000
     11       1.1860      2.00000
     12       3.5202      2.00000
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     14       5.9494      2.00000
     15       6.7384      2.00000
     16       8.7674      2.00000
     17      10.4002      0.00009
     18      14.2760      0.00000
     19      15.2024      0.00000
     20      15.7069      0.00000
     21      17.1927      0.00000
     22      17.6677      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.7381      2.00000
      2      -9.3137      2.00000
      3      -5.9577      2.00000
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     11       3.0463      2.00000
     12       3.0811      2.00000
     13       3.8728      2.00000
     14       5.5191      2.00000
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     16       8.6874      2.00000
     17       9.1864      2.00000
     18      13.6129      0.00000
     19      14.5002      0.00000
     20      16.0029      0.00000
     21      16.6509      0.00000
     22      17.1389      0.00000

 k-point     9 :       0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.9512      2.00000
      2      -8.9276      2.00000
      3      -4.6733      2.00000
      4      -4.2866      2.00000
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     11       3.6301      2.00000
     12       3.9894      2.00000
     13       5.3803      2.00000
     14       5.6758      2.00000
     15       6.1734      2.00000
     16       8.1879      2.00000
     17       9.9644      1.97531
     18      12.1579      0.00000
     19      13.5308      0.00000
     20      15.2496      0.00000
     21      16.3215      0.00000
     22      16.4463      0.00000

 k-point    10 :       0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.6089      2.00000
      2      -7.3517      2.00000
      3      -6.4483      2.00000
      4      -5.6524      2.00000
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      8       1.9027      2.00000
      9       2.1334      2.00000
     10       2.1572      2.00000
     11       2.5738      2.00000
     12       3.2621      2.00000
     13       4.2389      2.00000
     14       5.0549      2.00000
     15       5.8842      2.00000
     16       9.2637      2.00000
     17      10.7814      0.00000
     18      13.3150      0.00000
     19      15.0196      0.00000
     20      15.6249      0.00000
     21      16.3134      0.00000
     22      16.8726      0.00000

 k-point    11 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.3275      2.00000
      2      -7.8813      2.00000
      3      -7.2760      2.00000
      4      -4.7302      2.00000
      5      -2.5056      2.00000
      6      -0.5230      2.00000
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      8      -0.2853      2.00000
      9       0.0125      2.00000
     10       1.4465      2.00000
     11       2.3493      2.00000
     12       3.0840      2.00000
     13       4.2967      2.00000
     14       5.3862      2.00000
     15       6.2628      2.00000
     16       9.9042      1.99805
     17      11.0955      0.00000
     18      14.0902      0.00000
     19      15.6846      0.00000
     20      16.4682      0.00000
     21      16.7006      0.00000
     22      17.2164      0.00000

 k-point    12 :      -0.1250   -0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8750      2.00000
      2      -9.0977      2.00000
      3      -5.5127      2.00000
      4      -4.1531      2.00000
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      8       0.5014      2.00000
      9       1.3206      2.00000
     10       2.3279      2.00000
     11       2.5732      2.00000
     12       2.6621      2.00000
     13       4.1382      2.00000
     14       6.9894      2.00000
     15       8.4555      2.00000
     16       8.9627      2.00000
     17       9.4028      2.00000
     18      12.3045      0.00000
     19      14.5927      0.00000
     20      14.9236      0.00000
     21      16.2267      0.00000
     22      17.7741      0.00000

 k-point    13 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6607      2.00000
      2      -6.6870      2.00000
      3      -5.3003      2.00000
      4      -3.8618      2.00000
      5      -3.5819      2.00000
      6      -3.1150      2.00000
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      8       1.9193      2.00000
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     10       3.2106      2.00000
     11       4.8839      2.00000
     12       4.9466      2.00000
     13       5.6356      2.00000
     14       6.5032      2.00000
     15       6.5951      2.00000
     16       7.2309      2.00000
     17       8.7891      2.00000
     18      11.7985      0.00000
     19      13.4102      0.00000
     20      14.4443      0.00000
     21      15.2388      0.00000
     22      16.0369      0.00000

 k-point    14 :       0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.2074      2.00000
      2      -7.2783      2.00000
      3      -5.3856      2.00000
      4      -4.4420      2.00000
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      8       0.8182      2.00000
      9       1.6991      2.00000
     10       2.7916      2.00000
     11       3.3441      2.00000
     12       3.5328      2.00000
     13       3.7500      2.00000
     14       4.9392      2.00000
     15       5.3660      2.00000
     16       6.9963      2.00000
     17      11.7171      0.00000
     18      15.2871      0.00000
     19      15.6434      0.00000
     20      15.7466      0.00000
     21      15.9378      0.00000
     22      17.0527      0.00000

 k-point    15 :      -0.3750   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1436      2.00000
      2      -7.5586      2.00000
      3      -5.8494      2.00000
      4      -4.6737      2.00000
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     10       1.3174      2.00000
     11       2.6835      2.00000
     12       3.3005      2.00000
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     14       4.3496      2.00000
     15       5.6541      2.00000
     16       8.6784      2.00000
     17      13.4283      0.00000
     18      14.1482      0.00000
     19      14.9779      0.00000
     20      15.7051      0.00000
     21      16.5908      0.00000
     22      17.6569      0.00000

 k-point    16 :      -0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6482      2.00000
      2      -6.8759      2.00000
      3      -5.3290      2.00000
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     10       1.8745      2.00000
     11       2.1780      2.00000
     12       4.1994      2.00000
     13       5.8047      2.00000
     14       5.8970      2.00000
     15       8.5247      2.00000
     16       9.3692      2.00000
     17      10.3440      0.00179
     18      10.6166      0.00000
     19      13.0823      0.00000
     20      13.6556      0.00000
     21      16.4808      0.00000
     22      17.6553      0.00000

 k-point    17 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4038      2.00000
      2      -8.6768      2.00000
      3      -6.9552      2.00000
      4      -3.7634      2.00000
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      8       0.6199      2.00000
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     10       2.7417      2.00000
     11       3.4058      2.00000
     12       3.8273      2.00000
     13       4.5626      2.00000
     14       6.6111      2.00000
     15       7.1144      2.00000
     16       7.8605      2.00000
     17      10.2062      0.24066
     18      12.3970      0.00000
     19      13.8219      0.00000
     20      15.6029      0.00000
     21      17.3018      0.00000
     22      17.6968      0.00000

 k-point    18 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -8.9132      2.00000
      2      -7.2903      2.00000
      3      -6.6966      2.00000
      4      -6.3524      2.00000
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      8       0.0644      2.00000
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     10       0.9956      2.00000
     11       1.5527      2.00000
     12       3.9239      2.00000
     13       4.6275      2.00000
     14       4.9701      2.00000
     15       8.9839      2.00000
     16       9.2986      2.00000
     17      12.6803      0.00000
     18      14.0204      0.00000
     19      14.0495      0.00000
     20      17.1422      0.00000
     21      17.9954      0.00000
     22      18.1418      0.00000

 k-point    19 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.0826      2.00000
      2      -7.5746      2.00000
      3      -6.4153      2.00000
      4      -5.3142      2.00000
      5      -4.3246      2.00000
      6      -0.7717      2.00000
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      9       0.0948      2.00000
     10       1.9586      2.00000
     11       2.2406      2.00000
     12       2.4537      2.00000
     13       3.6982      2.00000
     14       3.9823      2.00000
     15      10.0389      1.76698
     16      10.5600      0.00000
     17      13.5372      0.00000
     18      13.6919      0.00000
     19      14.2651      0.00000
     20      16.5928      0.00000
     21      16.8098      0.00000
     22      17.3956      0.00000

 k-point    20 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.4783      2.00000
      2      -8.6880      2.00000
      3      -6.6366      2.00000
      4      -4.4771      2.00000
      5      -2.1075      2.00000
      6      -1.8984      2.00000
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     10       2.5739      2.00000
     11       2.7461      2.00000
     12       3.4474      2.00000
     13       4.0948      2.00000
     14       4.3870      2.00000
     15       7.9844      2.00000
     16       9.7550      2.00000
     17      11.3521      0.00000
     18      13.6246      0.00000
     19      13.9549      0.00000
     20      14.4323      0.00000
     21      15.8723      0.00000
     22      16.0474      0.00000

 k-point    21 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.3440      2.00000
      2      -8.8459      2.00000
      3      -8.2427      2.00000
      4      -5.4584      2.00000
      5      -2.0073      2.00000
      6      -0.3984      2.00000
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      8       1.3347      2.00000
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     10       2.9581      2.00000
     11       3.1168      2.00000
     12       3.6856      2.00000
     13       4.1463      2.00000
     14       6.8926      2.00000
     15       7.0711      2.00000
     16       8.3362      2.00000
     17      10.3304      0.00340
     18      11.1999      0.00000
     19      13.1745      0.00000
     20      16.0463      0.00000
     21      17.3185      0.00000
     22      18.9490      0.00000

 k-point    22 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -7.9740      2.00000
      2      -7.8045      2.00000
      3      -6.8361      2.00000
      4      -5.6766      2.00000
      5      -4.0897      2.00000
      6      -3.9842      2.00000
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      8      -0.9359      2.00000
      9       1.6706      2.00000
     10       2.5271      2.00000
     11       3.5365      2.00000
     12       4.0521      2.00000
     13       5.5985      2.00000
     14       6.3010      2.00000
     15       7.9381      2.00000
     16      10.7077      0.00000
     17      10.8920      0.00000
     18      13.2651      0.00000
     19      13.2947      0.00000
     20      15.8566      0.00000
     21      16.0421      0.00000
     22      17.3985      0.00000

 k-point    23 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.1679      2.00000
      2      -7.6676      2.00000
      3      -7.1720      2.00000
      4      -5.3632      2.00000
      5      -3.8398      2.00000
      6      -3.0909      2.00000
      7      -1.7302      2.00000
      8      -1.4491      2.00000
      9       1.9642      2.00000
     10       2.6663      2.00000
     11       2.9147      2.00000
     12       4.3912      2.00000
     13       5.0551      2.00000
     14       5.1823      2.00000
     15       9.4359      2.00000
     16      10.8148      0.00000
     17      11.4474      0.00000
     18      13.7881      0.00000
     19      13.9962      0.00000
     20      14.5996      0.00000
     21      15.2285      0.00000
     22      17.4911      0.00000

 k-point    24 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4779      2.00000
      2      -8.6756      2.00000
      3      -8.3700      2.00000
      4      -5.3126      2.00000
      5      -1.6839      2.00000
      6      -0.3024      2.00000
      7       1.0631      2.00000
      8       1.2692      2.00000
      9       1.8477      2.00000
     10       1.9668      2.00000
     11       2.5761      2.00000
     12       3.1443      2.00000
     13       4.1763      2.00000
     14       5.2725      2.00000
     15       7.8974      2.00000
     16       9.9285      1.99410
     17      10.2794      0.02713
     18      12.0599      0.00000
     19      14.7705      0.00000
     20      14.8409      0.00000
     21      16.8734      0.00000
     22      16.8894      0.00000

 k-point    25 :       0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1299      2.00000
      2      -7.5414      2.00000
      3      -7.2221      2.00000
      4      -7.0683      2.00000
      5      -1.6728      2.00000
      6      -1.3540      2.00000
      7      -1.0705      2.00000
      8       2.2819      2.00000
      9       2.7284      2.00000
     10       3.0481      2.00000
     11       3.3142      2.00000
     12       4.7610      2.00000
     13       5.2970      2.00000
     14       6.1460      2.00000
     15       6.4129      2.00000
     16       7.1685      2.00000
     17      11.3555      0.00000
     18      12.2454      0.00000
     19      12.3472      0.00000
     20      15.4324      0.00000
     21      15.8588      0.00000
     22      16.5539      0.00000

 k-point    26 :       0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.9189      2.00000
      2      -6.0784      2.00000
      3      -6.0694      2.00000
      4      -6.0369      2.00000
      5      -5.0112      2.00000
      6      -3.9048      2.00000
      7      -2.9446      2.00000
      8      -0.3812      2.00000
      9       2.3433      2.00000
     10       2.8877      2.00000
     11       3.6646      2.00000
     12       4.6260      2.00000
     13       5.5635      2.00000
     14       6.2059      2.00000
     15       7.5851      2.00000
     16      11.6169      0.00000
     17      11.9223      0.00000
     18      12.1696      0.00000
     19      13.8023      0.00000
     20      14.6110      0.00000
     21      14.9832      0.00000
     22      16.2478      0.00000

 k-point    27 :      -0.3750   -0.3750    0.3750
  band No.  band energies     occupation 
      1      -8.5643      2.00000
      2      -7.4690      2.00000
      3      -6.5588      2.00000
      4      -5.7794      2.00000
      5      -3.2696      2.00000
      6      -2.7444      2.00000
      7      -2.5996      2.00000
      8      -1.7264      2.00000
      9       1.1311      2.00000
     10       2.6715      2.00000
     11       3.4812      2.00000
     12       4.6239      2.00000
     13       5.2178      2.00000
     14       5.7753      2.00000
     15       9.3029      2.00000
     16      10.4501      0.00000
     17      11.5466      0.00000
     18      13.4979      0.00000
     19      14.8991      0.00000
     20      14.8998      0.00000
     21      15.9182      0.00000
     22      16.4457      0.00000

 k-point    28 :      -0.1250   -0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.0633      2.00000
      2      -7.7297      2.00000
      3      -7.3863      2.00000
      4      -7.0925      2.00000
      5      -0.6563      2.00000
      6       0.1974      2.00000
      7       0.5217      2.00000
      8       1.0201      2.00000
      9       1.0730      2.00000
     10       1.2530      2.00000
     11       2.5408      2.00000
     12       3.3558      2.00000
     13       4.2536      2.00000
     14       8.0599      2.00000
     15       8.3306      2.00000
     16       8.7293      2.00000
     17       9.9342      1.99249
     18      11.3174      0.00000
     19      13.6930      0.00000
     20      15.4000      0.00000
     21      16.0431      0.00000
     22      17.8129      0.00000

 k-point    29 :       0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6650      2.00000
      2      -8.3316      2.00000
      3      -5.5692      2.00000
      4      -5.2825      2.00000
      5      -3.4571      2.00000
      6      -2.5221      2.00000
      7       0.0320      2.00000
      8       0.6954      2.00000
      9       2.8339      2.00000
     10       3.0495      2.00000
     11       4.0368      2.00000
     12       4.6128      2.00000
     13       5.3870      2.00000
     14       5.7665      2.00000
     15       6.2858      2.00000
     16       7.7883      2.00000
     17      11.2998      0.00000
     18      11.7891      0.00000
     19      13.9842      0.00000
     20      15.5643      0.00000
     21      15.9732      0.00000
     22      16.1420      0.00000

 k-point    30 :       0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2747      2.00000
      2      -7.0087      2.00000
      3      -6.4210      2.00000
      4      -5.4433      2.00000
      5      -3.5643      2.00000
      6      -2.7065      2.00000
      7      -2.2750      2.00000
      8       1.0577      2.00000
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     10       1.3643      2.00000
     11       1.5299      2.00000
     12       3.9302      2.00000
     13       4.4561      2.00000
     14       5.8399      2.00000
     15       8.0405      2.00000
     16      10.4697      0.00000
     17      12.1349      0.00000
     18      14.3603      0.00000
     19      15.1241      0.00000
     20      15.8094      0.00000
     21      16.6576      0.00000
     22      17.3738      0.00000

 k-point    31 :      -0.3750   -0.1250    0.3750
  band No.  band energies     occupation 
      1      -9.2180      2.00000
      2      -7.1072      2.00000
      3      -6.9576      2.00000
      4      -4.7801      2.00000
      5      -4.0977      2.00000
      6      -1.1880      2.00000
      7      -0.8933      2.00000
      8      -0.5827      2.00000
      9      -0.4110      2.00000
     10       2.3060      2.00000
     11       2.5279      2.00000
     12       2.9585      2.00000
     13       3.3977      2.00000
     14       4.5999      2.00000
     15       9.7005      2.00000
     16      10.8772      0.00000
     17      13.4258      0.00000
     18      14.0085      0.00000
     19      14.7652      0.00000
     20      15.7686      0.00000
     21      17.0895      0.00000
     22      18.2663      0.00000

 k-point    32 :      -0.1250   -0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6753      2.00000
      2      -8.2627      2.00000
      3      -5.9286      2.00000
      4      -5.5890      2.00000
      5      -3.2481      2.00000
      6      -0.2692      2.00000
      7       0.4872      2.00000
      8       1.3240      2.00000
      9       1.5176      2.00000
     10       2.1053      2.00000
     11       2.4350      2.00000
     12       2.5057      2.00000
     13       4.7125      2.00000
     14       6.0882      2.00000
     15       8.6936      2.00000
     16       9.0560      2.00000
     17      11.7612      0.00000
     18      12.2761      0.00000
     19      13.0680      0.00000
     20      15.6899      0.00000
     21      15.7054      0.00000
     22      17.0146      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
  9.490  12.603   0.000   0.000   0.000  -0.000   0.000   0.000
 12.603  16.737   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -3.710   0.001  -0.001   7.262  -0.001   0.001
  0.000   0.000   0.001  -3.703  -0.002  -0.001   7.253   0.003
  0.000   0.000  -0.001  -0.002  -3.710   0.001   0.003   7.262
 -0.000  -0.000   7.262  -0.001   0.001 -16.313   0.002  -0.000
  0.000   0.000  -0.001   7.253   0.003   0.002 -16.301  -0.004
  0.000   0.000   0.001   0.003   7.262  -0.000  -0.004 -16.315
 total augmentation occupancy for first ion, spin component:           1
  7.584  -3.328  -0.012  -0.071  -0.216  -0.000  -0.011  -0.033
 -3.328   1.545   0.007   0.041   0.122  -0.000   0.005   0.016
 -0.012   0.007   1.744  -0.051   0.074   0.158  -0.011   0.008
 -0.071   0.041  -0.051   1.281   0.088  -0.011   0.074   0.020
 -0.216   0.122   0.074   0.088   1.672   0.008   0.020   0.153
 -0.000  -0.000   0.158  -0.011   0.008   0.016  -0.001   0.001
 -0.011   0.005  -0.011   0.074   0.020  -0.001   0.006   0.002
 -0.033   0.016   0.008   0.020   0.153   0.001   0.002   0.015


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


    CHARGE:  cpu time    0.0521: real time    0.0521
    FORLOC:  cpu time    0.0023: real time    0.0023
    FORNL :  cpu time    0.1181: real time    0.1181
    STRESS:  cpu time    0.2709: real time    0.2709
    FORCOR:  cpu time    0.0278: real time    0.0278
    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   110.98991   110.98991   110.98991
  Ewald    -322.74409  -292.99495  -734.46458    29.33960   -52.00317    96.02078
  Hartree    64.04583    71.12200   -18.56884     3.47912    -9.67162    17.84381
  E(xc)    -120.61794  -120.65213  -122.05714     0.02529    -0.14161     0.32224
  Local    -193.47478  -226.35632   258.12420   -27.73371    56.26966  -103.38605
  n-local   -24.32231   -26.38874   -28.66666    -1.18371    -1.03322     1.67285
  augment    -2.94808    -2.95959    -2.75749    -0.03101     0.02366    -0.05006
  Kinetic   476.13231   488.09859   568.55373    -0.32541    15.48907   -27.71308
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.93915     0.85877    31.15312     3.57019     8.93278   -15.28951
  in kB    -437.65268    29.04688  1053.72057   120.75788   302.14173  -517.15125
  external pressure =      215.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.37
      direct lattice vectors                 reciprocal lattice vectors
     2.017757324  1.287749323 -1.929930381     0.225941058  0.125540040 -0.198163455
     2.912869823 -0.497239401  3.006172028     0.179400566 -0.057285094  0.149341120
     0.350357698 -3.282279756 -1.679912896     0.061466551 -0.246734451 -0.100370221

  length of vectors
     3.074780352  4.215344338  3.703811314     0.325696820  0.240351649  0.273368263


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.129E+02 0.155E+01 -.451E+01   0.130E+02 -.156E+01 0.455E+01   -.945E-01 0.882E-02 -.397E-01   0.279E-03 0.567E-03 0.418E-04
   0.129E+02 -.155E+01 0.451E+01   -.130E+02 0.156E+01 -.455E+01   0.945E-01 -.882E-02 0.397E-01   -.279E-03 -.567E-03 -.418E-04
   -.129E+02 0.155E+01 -.451E+01   0.130E+02 -.156E+01 0.455E+01   -.945E-01 0.882E-02 -.397E-01   0.279E-03 0.567E-03 0.418E-04
   0.129E+02 -.155E+01 0.451E+01   -.130E+02 0.156E+01 -.455E+01   0.945E-01 -.882E-02 0.397E-01   -.279E-03 -.567E-03 -.418E-04
   -.129E+02 0.155E+01 -.451E+01   0.130E+02 -.156E+01 0.455E+01   -.945E-01 0.882E-02 -.397E-01   0.279E-03 0.567E-03 0.418E-04
   0.129E+02 -.155E+01 0.451E+01   -.130E+02 0.156E+01 -.455E+01   0.945E-01 -.882E-02 0.397E-01   -.279E-03 -.567E-03 -.418E-04
   -.129E+02 0.155E+01 -.451E+01   0.130E+02 -.156E+01 0.455E+01   -.945E-01 0.882E-02 -.397E-01   0.279E-03 0.567E-03 0.418E-04
   0.129E+02 -.155E+01 0.451E+01   -.130E+02 0.156E+01 -.455E+01   0.945E-01 -.882E-02 0.397E-01   -.279E-03 -.567E-03 -.418E-04
 -----------------------------------------------------------------------------------------------
   -.190E-12 -.474E-12 -.244E-11   -.888E-14 0.933E-14 0.266E-14   0.000E+00 0.000E+00 0.694E-17   -.153E-13 0.108E-12 0.277E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.80545     -2.01921     -1.18413        -0.004013     -0.000746      0.002193
      2.18540     -2.50895     -0.79762         0.004013      0.000746     -0.002193
      2.08671     -0.62669      1.15891        -0.004013     -0.000746      0.002193
      3.46666     -1.11643      1.54542         0.004013      0.000746     -0.002193
      1.63915      0.26580     -1.30914        -0.004013     -0.000746      0.002193
      3.01910     -0.22394     -0.92263         0.004013      0.000746     -0.002193
      3.27076     -1.62396     -0.64601        -0.004013     -0.000746      0.002193
      4.65071     -2.11370     -0.25950         0.004013      0.000746     -0.002193
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.70562236 eV

  energy  without entropy=      -66.70343347  energy(sigma->0) =      -66.70452791
 
 d Force = 0.1969345E-06[ 0.785E-07, 0.315E-06]  d Energy =-0.1129133E-06 0.310E-06
 d Force =-0.5306746E-03[-0.531E-03,-0.530E-03]  d Ewald  =-0.5306746E-03-0.250E-11


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


    POTLOK:  cpu time    0.0300: real time    0.0300


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.7851: real time    1.7865
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    54295. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3464. kBytes
   fftplans  :       4321. kBytes
   grid      :       7160. kBytes
   one-center:         24. kBytes
   wavefun   :       9326. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      202.585
                            User time (sec):      200.118
                          System time (sec):        2.467
                         Elapsed time (sec):      203.035
  
                   Maximum memory used (kb):      123452.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       449601
                          Major page faults:            4
                 Voluntary context switches:          591
