 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr  9 2020 10:35:27) complex           
 executed on             LinuxGNU date 2021.04.07  22:00:53
 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   VRHFIN =Si: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =   103.0669 eV,    7.5752 Ry                                         
                                                                                
   TITEL  = PAW_PBE Si 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  322.069                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.950    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   RDEPT  =    1.837    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1785.8828   2.0000                                         
     2  0  0.50      -139.4969   2.0000                                         
     2  1  1.50       -95.5546   6.0000                                         
     3  0  0.50       -10.8127   2.0000                                         
     3  1  0.50        -4.0811   2.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -10.8127223     23  1.900                                             
     0     -7.6451159     23  1.900                                             
     1     -4.0811372     23  1.900                                             
     1      2.4879257     23  1.900                                             
     2     -4.0817478      7  1.900                                             
  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 Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0061 (will be added to EATOM!!)


 POSCAR: # Compound: Si. Old comment: Si         
  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  0.100  0.000  0.000-

  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.9000000000
  
  Lattice vectors:
  
 A1 = (   1.9500000000,   1.9500000000,   0.0000000000)
 A2 = (   0.0000000000,   1.9500000000,   1.9500000000)
 A3 = (   1.9500000000,   0.0000000000,   1.9500000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.
 The point group associated with its full space group is O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.
 The point group associated with its full space group is O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



 KPOINTS: # No comment                            

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.707107     0.707107    -0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    4    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
    5    -1.000000     0.000000     1.000000     0.000000     0.000000     0.200000     0.000000     0.000000
    6     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.100000     0.900000     0.000000
    7    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.100000     0.100000     0.000000
    8     1.000000   120.000000     0.577350     0.577350     0.577350     0.100000     0.000000     0.900000
    9    -1.000000   120.000000     0.577350     0.577350     0.577350     0.100000     0.000000     0.100000
   10     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.100000
   11    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.200000    -0.000000     0.900000
   12    -1.000000   180.000000     0.707107     0.707107    -0.000000     0.200000     0.000000     0.000000
   13     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.100000     0.000000
   14    -1.000000    90.000000     1.000000     0.000000     0.000000     0.200000     0.900000    -0.000000
   15     1.000000   180.000000    -0.000000    -1.000000    -0.000000     0.100000     0.900000     0.100000
   16    -1.000000   180.000000    -0.000000    -1.000000    -0.000000     0.100000     0.100000     0.900000
   17     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.100000
   18    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.200000    -0.000000     0.900000
   19     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.100000     0.000000     0.100000
   20    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.100000     0.000000     0.900000
   21     1.000000    90.000000    -0.000000     1.000000    -0.000000     0.100000     0.900000     0.000000
   22    -1.000000    90.000000    -0.000000     1.000000    -0.000000     0.100000     0.100000     0.000000
   23     1.000000    90.000000    -0.000000    -0.000000    -1.000000     0.100000     0.900000     0.100000
   24    -1.000000    90.000000    -0.000000    -0.000000    -1.000000     0.100000     0.100000     0.900000
   25     1.000000   180.000000    -0.000000     0.707107     0.707107     0.200000     0.900000    -0.000000
   26    -1.000000   180.000000    -0.000000     0.707107     0.707107     0.000000     0.100000     0.000000
   27     1.000000   120.000000    -0.577350     0.577350     0.577350     0.200000    -0.000000     0.900000
   28    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.100000
   29     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.200000     0.900000    -0.000000
   30    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.100000     0.000000
   31     1.000000   180.000000     0.000000     0.000000    -1.000000     0.200000     0.000000     0.000000
   32     1.000000    90.000000    -1.000000     0.000000     0.000000     0.100000     0.000000     0.900000
   33    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.100000     0.000000     0.100000
   34     1.000000   180.000000     0.707107     0.000000     0.707107     0.200000    -0.000000     0.900000
   35    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.100000
   36     1.000000    90.000000     0.000000     0.000000     1.000000     0.100000     0.100000     0.900000
   37    -1.000000    90.000000     0.000000     0.000000     1.000000     0.100000     0.900000     0.100000
   38     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.100000     0.000000
   39    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.200000     0.900000    -0.000000
   40     1.000000   180.000000     1.000000     0.000000     0.000000     0.100000     0.100000     0.900000
   41    -1.000000   180.000000     1.000000     0.000000     0.000000     0.100000     0.900000     0.100000
   42     1.000000   120.000000     0.577350    -0.577350     0.577350     0.100000     0.100000     0.000000
   43    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.100000     0.900000     0.000000
   44     1.000000   180.000000     0.707107    -0.707107     0.000000     0.200000     0.000000     0.000000
   45     1.000000   180.000000     0.707107     0.000000    -0.707107     0.100000     0.100000     0.000000
   46    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.100000     0.900000     0.000000
   47     1.000000   180.000000    -0.000000    -0.707107     0.707107     0.100000     0.000000     0.100000
   48    -1.000000   180.000000    -0.000000    -0.707107     0.707107     0.100000     0.000000     0.900000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     29 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      8.000000
  0.250000  0.000000  0.000000      8.000000
  0.375000  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.125000  0.125000  0.000000      6.000000
  0.250000  0.125000  0.000000     24.000000
  0.375000  0.125000  0.000000     24.000000
  0.500000  0.125000  0.000000     24.000000
 -0.375000  0.125000  0.000000     24.000000
 -0.250000  0.125000  0.000000     24.000000
 -0.125000  0.125000  0.000000     12.000000
  0.250000  0.250000  0.000000      6.000000
  0.375000  0.250000  0.000000     24.000000
  0.500000  0.250000  0.000000     24.000000
 -0.375000  0.250000  0.000000     24.000000
 -0.250000  0.250000  0.000000     12.000000
  0.375000  0.375000  0.000000      6.000000
  0.500000  0.375000  0.000000     24.000000
 -0.375000  0.375000  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.375000  0.250000  0.125000     24.000000
  0.500000  0.250000  0.125000     48.000000
 -0.375000  0.250000  0.125000     24.000000
  0.500000  0.375000  0.125000     24.000000
 -0.375000  0.375000  0.125000     48.000000
 -0.250000  0.375000  0.125000     24.000000
 -0.375000  0.500000  0.125000     12.000000
 -0.250000  0.500000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.032051  0.032051 -0.032051      8.000000
  0.064103  0.064103 -0.064103      8.000000
  0.096154  0.096154 -0.096154      8.000000
  0.128205  0.128205 -0.128205      4.000000
  0.000000  0.064103  0.000000      6.000000
  0.032051  0.096154 -0.032051     24.000000
  0.064103  0.128205 -0.064103     24.000000
  0.096154  0.160256 -0.096154     24.000000
 -0.128205 -0.064103  0.128205     24.000000
 -0.096154 -0.032051  0.096154     24.000000
 -0.064103  0.000000  0.064103     12.000000
  0.000000  0.128205  0.000000      6.000000
  0.032051  0.160256 -0.032051     24.000000
  0.064103  0.192308 -0.064103     24.000000
 -0.160256 -0.032051  0.160256     24.000000
 -0.128205  0.000000  0.128205     12.000000
  0.000000  0.192308  0.000000      6.000000
  0.032051  0.224359 -0.032051     24.000000
 -0.192308  0.000000  0.192308     12.000000
  0.000000  0.256410  0.000000      3.000000
  0.064103  0.128205  0.000000     24.000000
  0.096154  0.160256 -0.032051     48.000000
 -0.128205 -0.064103  0.192308     24.000000
  0.064103  0.192308  0.000000     24.000000
 -0.160256 -0.032051  0.224359     48.000000
 -0.128205  0.000000  0.192308     24.000000
 -0.192308  0.000000  0.256410     12.000000
 -0.128205  0.000000  0.256410      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     29   k-points in BZ     NKDIM =     29   number of bands    NBANDS=      6
   number of dos      NEDOS =    301   number of ions     NIONS =      1
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   1000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2454
   dimension x,y,z NGX =    10 NGY =   10 NGZ =   10
   dimension x,y,z NGXF=    20 NGYF=   20 NGZF=   20
   support grid    NGXF=    20 NGYF=   20 NGZF=   20
   ions per type =               1
   NGX,Y,Z   is equivalent  to a cutoff of   6.03,  6.03,  6.03 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  12.06, 12.06, 12.06 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  # Compound: Si. Old comment: Si         

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  240.0 eV  17.64 Ry    4.20 a.u.   3.48  3.48  3.48*2*pi/ulx,y,z
   ENINI  =  240.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     15;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-08   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-07   stopping-criterion for IOM
   NSW    =      5    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      5    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    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  = 0.1000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.174E-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 =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       4.0000    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 =  0.42E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.83       100.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.057751  1.998860 15.222711  1.118838
  Thomas-Fermi vector in A             =   2.193036

 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      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



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


 quasi-Newton-method for relaxation of ions
 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            4
 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  :      240.00
  volume of cell :       14.83
      direct lattice vectors                 reciprocal lattice vectors
     1.950000000  1.950000000  0.000000000     0.256410256  0.256410256 -0.256410256
     0.000000000  1.950000000  1.950000000    -0.256410256  0.256410256  0.256410256
     1.950000000  0.000000000  1.950000000     0.256410256 -0.256410256  0.256410256

  length of vectors
     2.757716447  2.757716447  2.757716447     0.444115592  0.444115592  0.444115592



 k-points in units of 2pi/SCALE and weight: # No comment                            
   0.00000000  0.00000000  0.00000000       0.002
   0.03205128  0.03205128 -0.03205128       0.016
   0.06410256  0.06410256 -0.06410256       0.016
   0.09615385  0.09615385 -0.09615385       0.016
   0.12820513  0.12820513 -0.12820513       0.008
   0.00000000  0.06410256  0.00000000       0.012
   0.03205128  0.09615385 -0.03205128       0.047
   0.06410256  0.12820513 -0.06410256       0.047
   0.09615385  0.16025641 -0.09615385       0.047
  -0.12820513 -0.06410256  0.12820513       0.047
  -0.09615385 -0.03205128  0.09615385       0.047
  -0.06410256  0.00000000  0.06410256       0.023
   0.00000000  0.12820513  0.00000000       0.012
   0.03205128  0.16025641 -0.03205128       0.047
   0.06410256  0.19230769 -0.06410256       0.047
  -0.16025641 -0.03205128  0.16025641       0.047
  -0.12820513  0.00000000  0.12820513       0.023
   0.00000000  0.19230769  0.00000000       0.012
   0.03205128  0.22435897 -0.03205128       0.047
  -0.19230769  0.00000000  0.19230769       0.023
   0.00000000  0.25641026  0.00000000       0.006
   0.06410256  0.12820513  0.00000000       0.047
   0.09615385  0.16025641 -0.03205128       0.094
  -0.12820513 -0.06410256  0.19230769       0.047
   0.06410256  0.19230769  0.00000000       0.047
  -0.16025641 -0.03205128  0.22435897       0.094
  -0.12820513  0.00000000  0.19230769       0.047
  -0.19230769  0.00000000  0.25641026       0.023
  -0.12820513  0.00000000  0.25641026       0.012

 k-points in reciprocal lattice and weights: # No comment                            
   0.00000000  0.00000000  0.00000000       0.002
   0.12500000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.016
   0.37500000  0.00000000  0.00000000       0.016
   0.50000000  0.00000000  0.00000000       0.008
   0.12500000  0.12500000  0.00000000       0.012
   0.25000000  0.12500000  0.00000000       0.047
   0.37500000  0.12500000  0.00000000       0.047
   0.50000000  0.12500000  0.00000000       0.047
  -0.37500000  0.12500000  0.00000000       0.047
  -0.25000000  0.12500000  0.00000000       0.047
  -0.12500000  0.12500000  0.00000000       0.023
   0.25000000  0.25000000  0.00000000       0.012
   0.37500000  0.25000000  0.00000000       0.047
   0.50000000  0.25000000  0.00000000       0.047
  -0.37500000  0.25000000  0.00000000       0.047
  -0.25000000  0.25000000  0.00000000       0.023
   0.37500000  0.37500000  0.00000000       0.012
   0.50000000  0.37500000  0.00000000       0.047
  -0.37500000  0.37500000  0.00000000       0.023
   0.50000000  0.50000000  0.00000000       0.006
   0.37500000  0.25000000  0.12500000       0.047
   0.50000000  0.25000000  0.12500000       0.094
  -0.37500000  0.25000000  0.12500000       0.047
   0.50000000  0.37500000  0.12500000       0.047
  -0.37500000  0.37500000  0.12500000       0.094
  -0.25000000  0.37500000  0.12500000       0.047
  -0.37500000  0.50000000  0.12500000       0.023
  -0.25000000  0.50000000  0.25000000       0.012

 position of ions in fractional coordinates (direct lattice) 
   0.10000000  0.00000000  0.00000000

 position of ions in cartesian coordinates  (Angst):
   0.19500000  0.19500000  0.00000000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     137
 k-point  2 :   0.1250 0.0000 0.0000  plane waves:     128
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:     132
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:     123
 k-point  5 :   0.5000 0.0000 0.0000  plane waves:     120
 k-point  6 :   0.1250 0.1250 0.0000  plane waves:     125
 k-point  7 :   0.2500 0.1250 0.0000  plane waves:     132
 k-point  8 :   0.3750 0.1250 0.0000  plane waves:     126
 k-point  9 :   0.5000 0.1250 0.0000  plane waves:     125
 k-point 10 :  -0.3750 0.1250 0.0000  plane waves:     126
 k-point 11 :  -0.2500 0.1250 0.0000  plane waves:     131
 k-point 12 :  -0.1250 0.1250 0.0000  plane waves:     133
 k-point 13 :   0.2500 0.2500 0.0000  plane waves:     133
 k-point 14 :   0.3750 0.2500 0.0000  plane waves:     128
 k-point 15 :   0.5000 0.2500 0.0000  plane waves:     124
 k-point 16 :  -0.3750 0.2500 0.0000  plane waves:     125
 k-point 17 :  -0.2500 0.2500 0.0000  plane waves:     125
 k-point 18 :   0.3750 0.3750 0.0000  plane waves:     129
 k-point 19 :   0.5000 0.3750 0.0000  plane waves:     121
 k-point 20 :  -0.3750 0.3750 0.0000  plane waves:     126
 k-point 21 :   0.5000 0.5000 0.0000  plane waves:     116
 k-point 22 :   0.3750 0.2500 0.1250  plane waves:     127
 k-point 23 :   0.5000 0.2500 0.1250  plane waves:     124
 k-point 24 :  -0.3750 0.2500 0.1250  plane waves:     122
 k-point 25 :   0.5000 0.3750 0.1250  plane waves:     124
 k-point 26 :  -0.3750 0.3750 0.1250  plane waves:     122
 k-point 27 :  -0.2500 0.3750 0.1250  plane waves:     121
 k-point 28 :  -0.3750 0.5000 0.1250  plane waves:     120
 k-point 29 :  -0.2500 0.5000 0.2500  plane waves:     116

 maximum and minimum number of plane-waves per node :       137      116

 maximum number of plane-waves:       137
 maximum index in each direction: 
   IXMAX=    3   IYMAX=    3   IZMAX=    3
   IXMIN=   -3   IYMIN=   -3   IZMIN=   -3


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    30856. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        258. kBytes
   fftplans  :        146. kBytes
   grid      :        246. kBytes
   one-center:          3. kBytes
   wavefun   :        203. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  7   NGY =  7   NGZ =  7
  (NGX  = 20   NGY  = 20   NGZ  = 20)
  gives a total of    343 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       4.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1077 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.721
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0000: real time    0.0004


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


    POTLOK:  cpu time    0.0000: real time    0.0028
    SETDIJ:  cpu time    0.0000: real time    0.0021
     EDDAV:  cpu time    0.0156: real time    0.0149
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0202

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.3939591E+01  (-0.9852099E+02)
 number of electron       4.0000000 magnetization 
 augmentation part        4.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.87078640
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00279078
  eigenvalues    EBANDS =        18.09072645
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.93959089 eV

  energy without entropy =       -3.93680010  energy(sigma->0) =       -3.93819549


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




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


     EDDAV:  cpu time    0.0156: real time    0.0156
       DOS:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0161

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.9063932E+00  (-0.8994597E+00)
 number of electron       4.0000000 magnetization 
 augmentation part        4.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.87078640
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00765153
  eigenvalues    EBANDS =        17.18919398
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.84598409 eV

  energy without entropy =       -4.83833257  energy(sigma->0) =       -4.84215833


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




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


     EDDAV:  cpu time    0.0156: real time    0.0150
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0152

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3614723E-02  (-0.3613864E-02)
 number of electron       4.0000000 magnetization 
 augmentation part        4.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.87078640
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00763100
  eigenvalues    EBANDS =        17.18555873
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.84959882 eV

  energy without entropy =       -4.84196782  energy(sigma->0) =       -4.84578332


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




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


     EDDAV:  cpu time    0.0156: real time    0.0149
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0151

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.3803865E-05  (-0.3803731E-05)
 number of electron       4.0000000 magnetization 
 augmentation part        4.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.87078640
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00763092
  eigenvalues    EBANDS =        17.18555485
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.84960262 eV

  energy without entropy =       -4.84197170  energy(sigma->0) =       -4.84578716


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




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


     EDDAV:  cpu time    0.0156: real time    0.0132
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0007
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0142

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1741583E-08  (-0.1633792E-08)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2404305 magnetization 

 Broyden mixing:
  rms(total) = 0.29450E+00    rms(broyden)= 0.29450E+00
  rms(prec ) = 0.42161E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.87078640
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00763092
  eigenvalues    EBANDS =        17.18555485
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.84960262 eV

  energy without entropy =       -4.84197170  energy(sigma->0) =       -4.84578716


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




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


    POTLOK:  cpu time    0.0000: real time    0.0022
    SETDIJ:  cpu time    0.0000: real time    0.0011
     EDDAV:  cpu time    0.0156: real time    0.0119
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0162

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.1336322E-01  (-0.4278863E-03)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2427611 magnetization 

 Broyden mixing:
  rms(total) = 0.16254E+00    rms(broyden)= 0.16254E+00
  rms(prec ) = 0.24223E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2209
  2.2209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.56977572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.85206656
  PAW double counting   =       179.52851424     -161.93267134
  entropy T*S    EENTRO =        -0.00776306
  eigenvalues    EBANDS =        17.09454390
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83623941 eV

  energy without entropy =       -4.82847635  energy(sigma->0) =       -4.83235788


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




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


    POTLOK:  cpu time    0.0000: real time    0.0018
    SETDIJ:  cpu time    0.0000: real time    0.0015
     EDDAV:  cpu time    0.0156: real time    0.0109
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0151

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.7558238E-02  (-0.8391824E-03)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2461005 magnetization 

 Broyden mixing:
  rms(total) = 0.13673E-01    rms(broyden)= 0.13673E-01
  rms(prec ) = 0.17966E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4361
  2.4361  2.4361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48155022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.82188607
  PAW double counting   =       356.89601725     -339.30103984
  entropy T*S    EENTRO =        -0.00792588
  eigenvalues    EBANDS =        16.98472445
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82868117 eV

  energy without entropy =       -4.82075529  energy(sigma->0) =       -4.82471823


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0000: real time    0.0165
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0000: real time    0.0206

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.3813465E-04  (-0.2564664E-05)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462058 magnetization 

 Broyden mixing:
  rms(total) = 0.15045E-02    rms(broyden)= 0.15044E-02
  rms(prec ) = 0.22602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0035
  0.9718  2.6431  2.3957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48269009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81800606
  PAW double counting   =       342.92972575     -325.34162413
  entropy T*S    EENTRO =        -0.00792924
  eigenvalues    EBANDS =        16.98890160
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864303 eV

  energy without entropy =       -4.82071379  energy(sigma->0) =       -4.82467841


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




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


    POTLOK:  cpu time    0.0000: real time    0.0020
    SETDIJ:  cpu time    0.0156: real time    0.0012
     EDDAV:  cpu time    0.0156: real time    0.0201
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0000: real time    0.0010
    MIXING:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0312: real time    0.0249

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.5682493E-06  (-0.3449594E-07)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462268 magnetization 

 Broyden mixing:
  rms(total) = 0.11974E-03    rms(broyden)= 0.11965E-03
  rms(prec ) = 0.20132E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0213
  1.0034  2.6676  2.3233  2.0908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48269159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81749194
  PAW double counting   =       341.25325843     -323.66586450
  entropy T*S    EENTRO =        -0.00793005
  eigenvalues    EBANDS =        16.98909691
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864360 eV

  energy without entropy =       -4.82071356  energy(sigma->0) =       -4.82467858


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




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


    POTLOK:  cpu time    0.0000: real time    0.0023
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0147
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0188

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.4601477E-06  (-0.1071327E-08)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462289 magnetization 

 Broyden mixing:
  rms(total) = 0.73182E-04    rms(broyden)= 0.73153E-04
  rms(prec ) = 0.87277E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9194
  2.6369  2.6369  2.3522  0.9856  0.9856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48262664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81759593
  PAW double counting   =       341.30599699     -323.71827919
  entropy T*S    EENTRO =        -0.00793015
  eigenvalues    EBANDS =        16.98881264
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864314 eV

  energy without entropy =       -4.82071299  energy(sigma->0) =       -4.82467807


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




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


    POTLOK:  cpu time    0.0000: real time    0.0019
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0105
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0144

 eigenvalue-minimisations  :   342
 total energy-change (2. order) : 0.7327242E-07  (-0.5776062E-10)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462290 magnetization 

 Broyden mixing:
  rms(total) = 0.12959E-04    rms(broyden)= 0.12820E-04
  rms(prec ) = 0.13827E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0558
  2.7137  2.7137  2.5739  2.3442  0.9945  0.9945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48264049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81761404
  PAW double counting   =       341.17752041     -323.58975105
  entropy T*S    EENTRO =        -0.00793015
  eigenvalues    EBANDS =        16.98879312
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864307 eV

  energy without entropy =       -4.82071291  energy(sigma->0) =       -4.82467799


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




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


    POTLOK:  cpu time    0.0000: real time    0.0018
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0103
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0007
    MIXING:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0142

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.2211544E-07  (-0.4254033E-11)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462288 magnetization 

 Broyden mixing:
  rms(total) = 0.19830E-05    rms(broyden)= 0.61844E-06
  rms(prec ) = 0.10635E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8831
  2.7455  2.5972  2.5330  2.3170  1.0132  1.0132  0.9625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48264482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81761129
  PAW double counting   =       341.19770858     -323.60995290
  entropy T*S    EENTRO =        -0.00793014
  eigenvalues    EBANDS =        16.98880835
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864309 eV

  energy without entropy =       -4.82071295  energy(sigma->0) =       -4.82467802


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




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


    POTLOK:  cpu time    0.0000: real time    0.0019
    SETDIJ:  cpu time    0.0000: real time    0.0013
     EDDAV:  cpu time    0.0156: real time    0.0088
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0130

 eigenvalue-minimisations  :   270
 total energy-change (2. order) : 0.1559272E-08  (-0.1466803E-12)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462288 magnetization 

 Broyden mixing:
  rms(total) = 0.18848E-05    rms(broyden)= 0.63477E-07
  rms(prec ) = 0.15449E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9093
  2.8391  2.5889  2.5030  2.3106  2.0691  0.9967  1.0150  0.9517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48264471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81761130
  PAW double counting   =       341.19692155     -323.60916546
  entropy T*S    EENTRO =        -0.00793015
  eigenvalues    EBANDS =        16.98880784
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864309 eV

  energy without entropy =       -4.82071294  energy(sigma->0) =       -4.82467802


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




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


    POTLOK:  cpu time    0.0000: real time    0.0022
    SETDIJ:  cpu time    0.0000: real time    0.0015
     EDDAV:  cpu time    0.0156: real time    0.0089
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0136

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1460450E-08  (-0.3589807E-13)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462288 magnetization 

 Broyden mixing:
  rms(total) = 0.18840E-05    rms(broyden)= 0.29037E-07
  rms(prec ) = 0.63616E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8721
  2.7257  2.7257  2.3025  2.5795  2.4970  1.1175  0.9952  0.9890  0.9169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48264478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81761122
  PAW double counting   =       341.19695750     -323.60920152
  entropy T*S    EENTRO =        -0.00793015
  eigenvalues    EBANDS =        16.98880794
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864309 eV

  energy without entropy =       -4.82071295  energy(sigma->0) =       -4.82467802


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




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


    POTLOK:  cpu time    0.0000: real time    0.0021
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0107
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0141

 eigenvalue-minimisations  :   228
 total energy-change (2. order) : 0.1427821E-08  (-0.2836802E-13)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462288 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48264475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81761122
  PAW double counting   =       341.19692216     -323.60916614
  entropy T*S    EENTRO =        -0.00793015
  eigenvalues    EBANDS =        16.98880787
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864309 eV

  energy without entropy =       -4.82071294  energy(sigma->0) =       -4.82467802


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -80.2619



 E-fermi :   9.9682     XC(G=0): -11.0979     alpha+bet :-16.1732


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3804      2.00000
      2      20.6898      0.00000
      3      20.6900      0.00000
      4      20.6900      0.00000
      5      21.7688      0.00000
      6      21.7688      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9330      2.00000
      2      16.2918      0.00000
      3      19.4710      0.00000
      4      19.4712      0.00000
      5      22.9419      0.00000
      6      23.4629      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5980      2.00000
      2      11.1434      0.00000
      3      18.5133      0.00000
      4      18.5134      0.00000
      5      22.7814      0.00000
      6      23.2219      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.3948      2.00000
      2       6.5636      2.00000
      3      18.1818      0.00000
      4      18.1820      0.00000
      5      21.4846      0.00000
      6      21.4851      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.3099      2.00000
      2       3.0555      2.00000
      3      18.1848      0.00000
      4      18.1849      0.00000
      5      20.7332      0.00000
      6      20.7338      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7839      2.00000
      2      17.6480      0.00000
      3      17.6481      0.00000
      4      19.3825      0.00000
      5      19.4589      0.00000
      6      24.0232      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.7453      2.00000
      2      13.1407      0.00000
      3      16.4804      0.00000
      4      18.0770      0.00000
      5      20.0185      0.00000
      6      22.5949      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.8311      2.00000
      2       8.3780      2.00000
      3      16.0706      0.00000
      4      16.6236      0.00000
      5      19.0474      0.00000
      6      24.7981      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       1.9014      2.00000
      2       4.3187      2.00000
      3      15.1892      0.00000
      4      16.4102      0.00000
      5      19.2025      0.00000
      6      23.2695      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       0.9112      2.00000
      2       5.5748      2.00000
      3      14.3330      0.00000
      4      17.4574      0.00000
      5      20.3618      0.00000
      6      22.4934      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.5653      2.00000
      2       9.8949      1.69981
      3      14.2291      0.00000
      4      19.0436      0.00000
      5      22.3094      0.00000
      6      22.6685      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.1900      2.00000
      2      14.6147      0.00000
      3      15.1224      0.00000
      4      20.5388      0.00000
      5      22.9464      0.00000
      6      24.0030      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.0059      2.00000
      2      15.0600      0.00000
      3      15.0601      0.00000
      4      15.6084      0.00000
      5      16.6731      0.00000
      6      19.0518      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.3896      2.00000
      2      10.9346      0.00000
      3      13.1818      0.00000
      4      14.4051      0.00000
      5      16.9569      0.00000
      6      20.3855      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.0727      2.00000
      2       6.6870      2.00000
      3      11.1875      0.00000
      4      14.5254      0.00000
      5      17.1612      0.00000
      6      24.3452      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       3.0573      2.00000
      2       5.4341      2.00000
      3       9.9730      0.94593
      4      15.4125      0.00000
      5      18.1540      0.00000
      6      26.3468      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.3378      2.00000
      2       9.1056      2.00000
      3       9.9241      1.46729
      4      17.0214      0.00000
      5      19.9410      0.00000
      6      25.8196      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       0.9234      2.00000
      2      10.0331      0.35873
      3      13.4927      0.00000
      4      13.4928      0.00000
      5      14.9260      0.00000
      6      17.1205      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.0814      2.00000
      2       7.6693      2.00000
      3       9.9262      1.44718
      4      13.3595      0.00000
      5      15.7648      0.00000
      6      19.3392      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       5.7390      2.00000
      2       5.8099      2.00000
      3       6.8456      2.00000
      4      14.0054      0.00000
      5      16.5873      0.00000
      6      23.9366      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       4.6128      2.00000
      2       5.3491      2.00000
      3      12.9680      0.00000
      4      12.9681      0.00000
      5      14.3383      0.00000
      6      16.5507      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.4170      2.00000
      2      11.8816      0.00000
      3      12.5370      0.00000
      4      16.4998      0.00000
      5      20.9150      0.00000
      6      21.8046      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       0.7735      2.00000
      2       7.6639      2.00000
      3      12.0835      0.00000
      4      14.3689      0.00000
      5      21.1177      0.00000
      6      23.3388      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       3.4823      2.00000
      2       4.1722      2.00000
      3      12.4269      0.00000
      4      13.2270      0.00000
      5      21.3140      0.00000
      6      22.5641      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.5022      2.00000
      2      10.2177      0.00042
      3      10.2900      0.00001
      4      11.3742      0.00000
      5      19.2911      0.00000
      6      20.3728      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       4.2006      2.00000
      2       6.5232      2.00000
      3       8.8496      2.00000
      4      11.1591      0.00000
      5      20.1738      0.00000
      6      24.1646      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       3.2181      2.00000
      2       7.4259      2.00000
      3       8.2556      2.00000
      4      12.3502      0.00000
      5      21.3270      0.00000
      6      25.2781      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       5.1758      2.00000
      2       5.8907      2.00000
      3       9.6599      1.99999
      4      10.5416      0.00000
      5      18.7320      0.00000
      6      19.8860      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       6.8642      2.00000
      2       6.8643      2.00000
      3       7.0015      2.00000
      4       8.4303      2.00000
      5      23.9781      0.00000
      6      24.7765      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
 18.008  25.122   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.122  35.052   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.101  -0.000  -0.000   7.641  -0.000  -0.000
 -0.000  -0.000  -0.000   4.101  -0.000  -0.000   7.641  -0.000
  0.000   0.000  -0.000  -0.000   4.101  -0.000  -0.000   7.641
  0.000   0.000   7.641  -0.000  -0.000  14.245  -0.000  -0.000
 -0.000  -0.000  -0.000   7.641  -0.000  -0.000  14.245  -0.000
  0.000   0.000  -0.000  -0.000   7.641  -0.000  -0.000  14.245
 total augmentation occupancy for first ion, spin component:           1
  5.131  -2.100   0.000   0.000   0.000   0.000   0.000  -0.000
 -2.100   1.275   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   2.573   0.000   0.000  -0.656   0.000  -0.000
  0.000  -0.000   0.000   2.573   0.000   0.000  -0.656   0.000
 -0.000   0.000  -0.000   0.000   2.573  -0.000   0.000  -0.656
  0.000  -0.000  -0.656  -0.000   0.000   0.180   0.000   0.000
  0.000   0.000   0.000  -0.656   0.000   0.000   0.180  -0.000
  0.000   0.000  -0.000   0.000  -0.656   0.000   0.000   0.180


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


    CHARGE:  cpu time    0.0000: real time    0.0006
    FORLOC:  cpu time    0.0000: real time    0.0001
    FORNL :  cpu time    0.0000: real time    0.0012
    STRESS:  cpu time    0.0156: real time    0.0120
    FORCOR:  cpu time    0.0000: real time    0.0017
    FORHAR:  cpu time    0.0000: real time    0.0004
    MIXING:  cpu time    0.0000: real time    0.0002
    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     2.26997     2.26997     2.26997
  Ewald     -45.14259   -45.14259   -45.14259    -0.00000     0.00000    -0.00000
  Hartree     0.16088     0.16088     0.16088    -0.00000    -0.00000    -0.00000
  E(xc)     -12.62687   -12.62687   -12.62687    -0.00000    -0.00000    -0.00000
  Local      -5.23959    -5.23959    -5.23959     0.00003     0.00003     0.00004
  n-local    38.92989    36.82017    39.39984    -0.65024     0.62122     0.83224
  augment    -6.27627    -6.27627    -6.27627    -0.00005    -0.00005    -0.00005
  Kinetic    20.86453    40.59305    23.22312     9.30656    -8.44387   -16.41687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24427    -0.24427    -0.24427    -0.00000     0.00000    -0.00000
  in kB     -26.39051   -26.39051   -26.39051    -0.00000     0.00000    -0.00000
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       14.83
      direct lattice vectors                 reciprocal lattice vectors
     1.950000000  1.950000000  0.000000000     0.256410256  0.256410256 -0.256410256
     0.000000000  1.950000000  1.950000000    -0.256410256  0.256410256  0.256410256
     1.950000000  0.000000000  1.950000000     0.256410256 -0.256410256  0.256410256

  length of vectors
     2.757716447  2.757716447  2.757716447     0.444115592  0.444115592  0.444115592


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.529E-12 -.532E-12 -.171E-15   0.349E-16 0.215E-15 -.250E-15   0.485E-26 0.129E-25 0.485E-26   -.548E-16 0.683E-16 -.141E-15
 -----------------------------------------------------------------------------------------------
   -.529E-12 -.532E-12 -.171E-15   0.349E-16 0.215E-15 -.250E-15   0.485E-26 0.129E-25 0.485E-26   -.548E-16 0.683E-16 -.141E-15


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19500      0.19500      0.00000         0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -4.82864309 eV

  energy  without entropy=       -4.82071294  energy(sigma->0) =       -4.82467802



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


    POTLOK:  cpu time    0.0000: real time    0.0033


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.303E-59   g(Stress)= 0.173E-02

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.0156: real time    0.0098
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0000: real time    0.0003
    ORTHCH:  cpu time    0.0000: real time    0.0007
     LOOP+:  cpu time    0.2656: real time    0.2804


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


    POTLOK:  cpu time    0.0000: real time    0.0022
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0107
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0149

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1670062E-02  (-0.5487952E-03)
 number of electron       4.0000009 magnetization 
 augmentation part       -0.2455031 magnetization 

 Broyden mixing:
  rms(total) = 0.68267E-02    rms(broyden)= 0.68251E-02
  rms(prec ) = 0.21268E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.28609883
  Ewald energy   TEWEN  =      -135.74770753
  -Hartree energ DENC   =        -0.48378497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.79955523
  PAW double counting   =       341.19692711     -323.60917109
  entropy T*S    EENTRO =        -0.00770734
  eigenvalues    EBANDS =        17.27381049
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83031315 eV

  energy without entropy =       -4.82260581  energy(sigma->0) =       -4.82645948


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0014
     EDDAV:  cpu time    0.0156: real time    0.0104
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0144

 eigenvalue-minimisations  :   366
 total energy-change (2. order) : 0.6502862E-04  (-0.2765507E-05)
 number of electron       4.0000009 magnetization 
 augmentation part       -0.2456185 magnetization 

 Broyden mixing:
  rms(total) = 0.37157E-02    rms(broyden)= 0.37156E-02
  rms(prec ) = 0.12487E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1270
  2.1270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.28609883
  Ewald energy   TEWEN  =      -135.74770753
  -Hartree energ DENC   =        -0.47847803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.79868423
  PAW double counting   =       343.76211325     -326.17441759
  entropy T*S    EENTRO =        -0.00771669
  eigenvalues    EBANDS =        17.26776728
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83024812 eV

  energy without entropy =       -4.82253144  energy(sigma->0) =       -4.82638978


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0124
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0161

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.3451959E-04  (-0.4107331E-05)
 number of electron       4.0000009 magnetization 
 augmentation part       -0.2458501 magnetization 

 Broyden mixing:
  rms(total) = 0.13285E-02    rms(broyden)= 0.13285E-02
  rms(prec ) = 0.13508E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2640
  2.0527  0.4753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.28609883
  Ewald energy   TEWEN  =      -135.74770753
  -Hartree energ DENC   =        -0.47111630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.79729286
  PAW double counting   =       346.81368853     -329.22641948
  entropy T*S    EENTRO =        -0.00772977
  eigenvalues    EBANDS =        17.25948840
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83021360 eV

  energy without entropy =       -4.82248383  energy(sigma->0) =       -4.82634872


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




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


    POTLOK:  cpu time    0.0000: real time    0.0018
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0129
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0165

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4577723E-07  (-0.6899136E-08)
 number of electron       4.0000009 magnetization 
 augmentation part       -0.2458502 magnetization 

 Broyden mixing:
  rms(total) = 0.10663E-02    rms(broyden)= 0.10663E-02
  rms(prec ) = 0.10918E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1207
  0.9884  2.3795  2.9942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.28609883
  Ewald energy   TEWEN  =      -135.74770753
  -Hartree energ DENC   =        -0.47113534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.79726341
  PAW double counting   =       346.44608312     -328.85892182
  entropy T*S    EENTRO =        -0.00772973
  eigenvalues    EBANDS =        17.25958566
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83021365 eV

  energy without entropy =       -4.82248392  energy(sigma->0) =       -4.82634878


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0123
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0160

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4582679E-06  (-0.1077669E-08)
 number of electron       4.0000009 magnetization 
 augmentation part       -0.2458525 magnetization 

 Broyden mixing:
  rms(total) = 0.13944E-03    rms(broyden)= 0.13943E-03
  rms(prec ) = 0.14094E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6961
  2.6064  2.3424  1.0401  0.7956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.28609883
  Ewald energy   TEWEN  =      -135.74770753
  -Hartree energ DENC   =        -0.47106873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.79713005
  PAW double counting   =       344.91647974     -327.32975345
  entropy T*S    EENTRO =        -0.00772983
  eigenvalues    EBANDS =        17.25982034
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83021411 eV

  energy without entropy =       -4.82248428  energy(sigma->0) =       -4.82634919


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




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


    POTLOK:  cpu time    0.0000: real time    0.0018
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0076
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0113

 eigenvalue-minimisations  :   234
 total energy-change (2. order) : 0.5591758E-07  (-0.1380796E-10)
 number of electron       4.0000009 magnetization 
 augmentation part       -0.2458525 magnetization 

 Broyden mixing:
  rms(total) = 0.20105E-04    rms(broyden)= 0.20011E-04
  rms(prec ) = 0.20646E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0526
  3.3018  2.6146  2.3363  1.0119  0.9985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.28609883
  Ewald energy   TEWEN  =      -135.74770753
  -Hartree energ DENC   =        -0.47107051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.79714037
  PAW double counting   =       345.07558122     -327.48881240
  entropy T*S    EENTRO =        -0.00772983
  eigenvalues    EBANDS =        17.25978996
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83021405 eV

  energy without entropy =       -4.82248422  energy(sigma->0) =       -4.82634914


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




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


    POTLOK:  cpu time    0.0000: real time    0.0020
    SETDIJ:  cpu time    0.0000: real time    0.0012
     EDDAV:  cpu time    0.0000: real time    0.0077
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0000: real time    0.0011
    MIXING:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0000: real time    0.0125

 eigenvalue-minimisations  :   246
 total energy-change (2. order) : 0.3533273E-08  (-0.8258664E-12)
 number of electron       4.0000009 magnetization 
 augmentation part       -0.2458525 magnetization 

 Broyden mixing:
  rms(total) = 0.63267E-05    rms(broyden)= 0.60225E-05
  rms(prec ) = 0.62685E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7168
  2.2905  2.5729  2.5221  1.0620  0.9914  0.8621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.28609883
  Ewald energy   TEWEN  =      -135.74770753
  -Hartree energ DENC   =        -0.47107225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.79713862
  PAW double counting   =       345.09455352     -327.50778217
  entropy T*S    EENTRO =        -0.00772984
  eigenvalues    EBANDS =        17.25978742
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83021405 eV

  energy without entropy =       -4.82248421  energy(sigma->0) =       -4.82634913


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




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


    POTLOK:  cpu time    0.0156: real time    0.0018
    SETDIJ:  cpu time    0.0000: real time    0.0011
     EDDAV:  cpu time    0.0000: real time    0.0066
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0104

 eigenvalue-minimisations  :   198
 total energy-change (2. order) : 0.1480686E-08  (-0.4951870E-13)
 number of electron       4.0000009 magnetization 
 augmentation part       -0.2458525 magnetization 

 Broyden mixing:
  rms(total) = 0.23474E-05    rms(broyden)= 0.13244E-05
  rms(prec ) = 0.13837E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7501
  2.5905  2.4295  2.0963  2.0963  1.0013  1.0184  1.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.28609883
  Ewald energy   TEWEN  =      -135.74770753
  -Hartree energ DENC   =        -0.47107295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.79713816
  PAW double counting   =       345.10139670     -327.51462440
  entropy T*S    EENTRO =        -0.00772984
  eigenvalues    EBANDS =        17.25978671
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83021405 eV

  energy without entropy =       -4.82248421  energy(sigma->0) =       -4.82634913


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0082
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0111

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.4483809E-09  (-0.7338820E-14)
 number of electron       4.0000009 magnetization 
 augmentation part       -0.2458525 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.28609883
  Ewald energy   TEWEN  =      -135.74770753
  -Hartree energ DENC   =        -0.47107301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.79713806
  PAW double counting   =       345.10253746     -327.51576510
  entropy T*S    EENTRO =        -0.00772984
  eigenvalues    EBANDS =        17.25978661
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83021405 eV

  energy without entropy =       -4.82248421  energy(sigma->0) =       -4.82634913


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -80.1686



 E-fermi :  10.0629     XC(G=0): -11.1264     alpha+bet :-16.2881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3530      2.00000
      2      20.8661      0.00000
      3      20.8663      0.00000
      4      20.8663      0.00000
      5      21.8868      0.00000
      6      21.8868      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9034      2.00000
      2      16.4157      0.00000
      3      19.6207      0.00000
      4      19.6209      0.00000
      5      23.0941      0.00000
      6      23.6116      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5619      2.00000
      2      11.2412      0.00000
      3      18.6589      0.00000
      4      18.6591      0.00000
      5      22.9363      0.00000
      6      23.3605      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.3477      2.00000
      2       6.6396      2.00000
      3      18.3316      0.00000
      4      18.3317      0.00000
      5      21.6060      0.00000
      6      21.6066      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.3826      2.00000
      2       3.1024      2.00000
      3      18.3404      0.00000
      4      18.3406      0.00000
      5      20.8449      0.00000
      6      20.8455      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7537      2.00000
      2      17.7830      0.00000
      3      17.7831      0.00000
      4      19.5583      0.00000
      5      19.5637      0.00000
      6      24.1523      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.7100      2.00000
      2      13.2481      0.00000
      3      16.6097      0.00000
      4      18.2290      0.00000
      5      20.1380      0.00000
      6      22.7321      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.7863      2.00000
      2       8.4628      2.00000
      3      16.1988      0.00000
      4      16.7671      0.00000
      5      19.1551      0.00000
      6      24.9465      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       1.9619      2.00000
      2       4.3818      2.00000
      3      15.3173      0.00000
      4      16.5420      0.00000
      5      19.3193      0.00000
      6      23.4085      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       0.9652      2.00000
      2       5.6455      2.00000
      3      14.4531      0.00000
      4      17.5979      0.00000
      5      20.4881      0.00000
      6      22.6253      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.5242      2.00000
      2       9.9863      1.72169
      3      14.3475      0.00000
      4      19.1997      0.00000
      5      22.4470      0.00000
      6      22.7945      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.1568      2.00000
      2      14.7209      0.00000
      3      15.2523      0.00000
      4      20.7158      0.00000
      5      23.0699      0.00000
      6      24.1652      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9670      2.00000
      2      15.1818      0.00000
      3      15.1819      0.00000
      4      15.7550      0.00000
      5      16.7640      0.00000
      6      19.1730      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.3429      2.00000
      2      11.0334      0.00000
      3      13.2975      0.00000
      4      14.5242      0.00000
      5      17.0614      0.00000
      6      20.5248      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.1318      2.00000
      2       6.7640      2.00000
      3      11.2909      0.00000
      4      14.6455      0.00000
      5      17.2723      0.00000
      6      24.5026      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       3.1234      2.00000
      2       5.5019      2.00000
      3      10.0704      0.91516
      4      15.5376      0.00000
      5      18.2719      0.00000
      6      26.5025      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.3884      2.00000
      2       9.1838      2.00000
      3      10.0304      1.35395
      4      17.1567      0.00000
      5      20.0679      0.00000
      6      25.9805      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       0.9761      2.00000
      2      10.1360      0.30101
      3      13.6075      0.00000
      4      13.6076      0.00000
      5      15.0084      0.00000
      6      17.2521      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.1439      2.00000
      2       7.7619      2.00000
      3      10.0122      1.52686
      4      13.4738      0.00000
      5      15.8678      0.00000
      6      19.4765      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       5.8019      2.00000
      2       5.9068      2.00000
      3       6.9162      2.00000
      4      14.1229      0.00000
      5      16.6976      0.00000
      6      24.0914      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       4.6707      2.00000
      2       5.4397      2.00000
      3      13.0805      0.00000
      4      13.0806      0.00000
      5      14.4179      0.00000
      6      16.6827      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.3752      2.00000
      2      11.9736      0.00000
      3      12.6567      0.00000
      4      16.6296      0.00000
      5      21.0407      0.00000
      6      21.9520      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       0.8262      2.00000
      2       7.7447      2.00000
      3      12.1939      0.00000
      4      14.4815      0.00000
      5      21.2558      0.00000
      6      23.4851      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       3.5605      2.00000
      2       4.2244      2.00000
      3      12.5477      0.00000
      4      13.3241      0.00000
      5      21.4590      0.00000
      6      22.6990      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.5579      2.00000
      2      10.3018      0.00073
      3      10.4094      0.00000
      4      11.4623      0.00000
      5      19.4095      0.00000
      6      20.5208      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       4.2707      2.00000
      2       6.5994      2.00000
      3       8.9423      2.00000
      4      11.2540      0.00000
      5      20.3070      0.00000
      6      24.3218      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       3.2835      2.00000
      2       7.4964      2.00000
      3       8.3545      2.00000
      4      12.4524      0.00000
      5      21.4688      0.00000
      6      25.4253      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       5.2362      2.00000
      2       5.9868      2.00000
      3       9.7412      1.99999
      4      10.6402      0.00000
      5      18.8480      0.00000
      6      20.0329      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       6.9322      2.00000
      2       6.9322      2.00000
      3       7.1238      2.00000
      4       8.4980      2.00000
      5      24.1478      0.00000
      6      24.9213      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
 17.997  25.108   0.000   0.000   0.000   0.000   0.000   0.000
 25.108  35.032   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.100  -0.000  -0.000   7.638  -0.000  -0.000
  0.000   0.000  -0.000   4.100  -0.000  -0.000   7.638  -0.000
  0.000   0.000  -0.000  -0.000   4.100  -0.000  -0.000   7.638
  0.000   0.000   7.638  -0.000  -0.000  14.240  -0.000  -0.000
  0.000   0.000  -0.000   7.638  -0.000  -0.000  14.240  -0.000
  0.000   0.000  -0.000  -0.000   7.638  -0.000  -0.000  14.240
 total augmentation occupancy for first ion, spin component:           1
  5.171  -2.126   0.000   0.000   0.000   0.000   0.000   0.000
 -2.126   1.288  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   2.592   0.000   0.000  -0.662  -0.000  -0.000
  0.000   0.000   0.000   2.592  -0.000   0.000  -0.662   0.000
  0.000  -0.000   0.000  -0.000   2.592   0.000   0.000  -0.662
 -0.000   0.000  -0.662   0.000   0.000   0.182  -0.000  -0.000
  0.000   0.000   0.000  -0.662  -0.000   0.000   0.182   0.000
 -0.000   0.000   0.000   0.000  -0.662  -0.000  -0.000   0.182


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


    CHARGE:  cpu time    0.0000: real time    0.0007
    FORLOC:  cpu time    0.0000: real time    0.0001
    FORNL :  cpu time    0.0000: real time    0.0013
    STRESS:  cpu time    0.0156: real time    0.0127
    FORCOR:  cpu time    0.0000: real time    0.0018
    FORHAR:  cpu time    0.0000: real time    0.0004
    MIXING:  cpu time    0.0000: real time    0.0001
    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     2.28610     2.28610     2.28610
  Ewald     -45.24924   -45.24924   -45.24924     0.00000    -0.00000     0.00000
  Hartree     0.15702     0.15702     0.15702    -0.00000    -0.00000    -0.00000
  E(xc)     -12.64845   -12.64845   -12.64845    -0.00000    -0.00000    -0.00000
  Local      -5.17484    -5.17485    -5.17484     0.00003     0.00003     0.00003
  n-local    38.92124    36.79341    39.39598    -0.67386     0.64097     0.87151
  augment    -6.26607    -6.26607    -6.26607    -0.00005    -0.00005    -0.00005
  Kinetic    20.96823    40.68506    23.32470     9.37993    -8.51653   -16.55133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19928    -0.19928    -0.19928     0.00000     0.00000     0.00000
  in kB     -21.68247   -21.68247   -21.68247     0.00000     0.00000     0.00000
  external pressure =      -21.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       14.73
      direct lattice vectors                 reciprocal lattice vectors
     1.945404140  1.945404140  0.000000000     0.257016005  0.257016005 -0.257016005
     0.000000000  1.945404140  1.945404140    -0.257016005  0.257016005  0.257016005
     1.945404140  0.000000000  1.945404140     0.257016005 -0.257016005  0.257016005

  length of vectors
     2.751216919  2.751216919  2.751216919     0.445164779  0.445164779  0.445164779


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.528E-12 -.523E-12 -.664E-14   0.883E-16 -.539E-17 0.259E-15   0.162E-26 -.485E-26 0.000E+00   0.373E-16 -.715E-16 0.102E-15
 -----------------------------------------------------------------------------------------------
   -.528E-12 -.523E-12 -.664E-14   0.883E-16 -.539E-17 0.259E-15   0.162E-26 -.485E-26 0.000E+00   0.373E-16 -.715E-16 0.102E-15


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19454      0.19454      0.00000         0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -4.83021405 eV

  energy  without entropy=       -4.82248421  energy(sigma->0) =       -4.82634913

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1570959E-02-0.157E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.3199372E+00-0.320E+00


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


    POTLOK:  cpu time    0.0000: real time    0.0029


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.473E-59   g(Stress)= 0.115E-02

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.3730
 eigenvalue spectrum of G is  5.3730


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


    WAVPRE:  cpu time    0.0000: real time    0.0023
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0000: real time    0.0004
    ORTHCH:  cpu time    0.0000: real time    0.0007
     LOOP+:  cpu time    0.1406: real time    0.1517


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


    POTLOK:  cpu time    0.0000: real time    0.0020
    SETDIJ:  cpu time    0.0000: real time    0.0011
     EDDAV:  cpu time    0.0000: real time    0.0101
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0156: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0141

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.4857505E-02  (-0.1062435E-01)
 number of electron       4.0000003 magnetization 
 augmentation part       -0.2427845 magnetization 

 Broyden mixing:
  rms(total) = 0.30500E-01    rms(broyden)= 0.30494E-01
  rms(prec ) = 0.93175E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35843984
  Ewald energy   TEWEN  =      -137.16472512
  -Hartree energ DENC   =        -0.47599037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71749312
  PAW double counting   =       345.10317234     -327.51639995
  entropy T*S    EENTRO =        -0.00620725
  eigenvalues    EBANDS =        18.52335549
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83507155 eV

  energy without entropy =       -4.82886430  energy(sigma->0) =       -4.83196793


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




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


    POTLOK:  cpu time    0.0000: real time    0.0021
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0000: real time    0.0104
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0000: real time    0.0144

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.1199600E-02  (-0.5006578E-04)
 number of electron       4.0000003 magnetization 
 augmentation part       -0.2432663 magnetization 

 Broyden mixing:
  rms(total) = 0.16550E-01    rms(broyden)= 0.16549E-01
  rms(prec ) = 0.54785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1183
  2.1183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35843984
  Ewald energy   TEWEN  =      -137.16472512
  -Hartree energ DENC   =        -0.45390051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71335846
  PAW double counting   =       356.99771992     -339.41141795
  entropy T*S    EENTRO =        -0.00626051
  eigenvalues    EBANDS =        18.49885427
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83387195 eV

  energy without entropy =       -4.82761144  energy(sigma->0) =       -4.83074170


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




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


    POTLOK:  cpu time    0.0156: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0000: real time    0.0115
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0008
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0154

 eigenvalue-minimisations  :   378
 total energy-change (2. order) : 0.6773495E-03  (-0.7508229E-04)
 number of electron       4.0000003 magnetization 
 augmentation part       -0.2442420 magnetization 

 Broyden mixing:
  rms(total) = 0.59609E-02    rms(broyden)= 0.59609E-02
  rms(prec ) = 0.60689E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2719
  2.0383  0.5055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35843984
  Ewald energy   TEWEN  =      -137.16472512
  -Hartree energ DENC   =        -0.42479646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.70651251
  PAW double counting   =       371.36321148     -353.77901530
  entropy T*S    EENTRO =        -0.00633695
  eigenvalues    EBANDS =        18.46576384
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83319460 eV

  energy without entropy =       -4.82685765  energy(sigma->0) =       -4.83002613


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




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


    POTLOK:  cpu time    0.0156: real time    0.0018
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0000: real time    0.0123
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0160

 eigenvalue-minimisations  :   414
 total energy-change (2. order) : 0.4503446E-06  (-0.1301758E-06)
 number of electron       4.0000003 magnetization 
 augmentation part       -0.2442424 magnetization 

 Broyden mixing:
  rms(total) = 0.46859E-02    rms(broyden)= 0.46859E-02
  rms(prec ) = 0.48116E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1094
  0.9911  2.3839  2.9533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35843984
  Ewald energy   TEWEN  =      -137.16472512
  -Hartree energ DENC   =        -0.42489267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.70637280
  PAW double counting   =       369.53926094     -351.95555186
  entropy T*S    EENTRO =        -0.00633674
  eigenvalues    EBANDS =        18.46620767
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83319415 eV

  energy without entropy =       -4.82685741  energy(sigma->0) =       -4.83002578


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




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


    POTLOK:  cpu time    0.0156: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0000: real time    0.0117
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0154

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.5537202E-06  (-0.2054547E-07)
 number of electron       4.0000003 magnetization 
 augmentation part       -0.2442535 magnetization 

 Broyden mixing:
  rms(total) = 0.56452E-03    rms(broyden)= 0.56451E-03
  rms(prec ) = 0.57114E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7003
  2.6051  2.3497  1.0405  0.8061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35843984
  Ewald energy   TEWEN  =      -137.16472512
  -Hartree energ DENC   =        -0.42467240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.70576287
  PAW double counting   =       362.71368582     -345.13177777
  entropy T*S    EENTRO =        -0.00633756
  eigenvalues    EBANDS =        18.46717877
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83319471 eV

  energy without entropy =       -4.82685714  energy(sigma->0) =       -4.83002593


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




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


    POTLOK:  cpu time    0.0156: real time    0.0019
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0000: real time    0.0127
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0010
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0312: real time    0.0170

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.2384770E-06  (-0.2328164E-09)
 number of electron       4.0000003 magnetization 
 augmentation part       -0.2442534 magnetization 

 Broyden mixing:
  rms(total) = 0.76311E-04    rms(broyden)= 0.76280E-04
  rms(prec ) = 0.78488E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1237
  3.6507  2.6090  2.3558  1.0142  0.9888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35843984
  Ewald energy   TEWEN  =      -137.16472512
  -Hartree energ DENC   =        -0.42467445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.70580729
  PAW double counting   =       363.38170757     -345.79963193
  entropy T*S    EENTRO =        -0.00633756
  eigenvalues    EBANDS =        18.46705791
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83319447 eV

  energy without entropy =       -4.82685691  energy(sigma->0) =       -4.83002569


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




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


    POTLOK:  cpu time    0.0000: real time    0.0020
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0000: real time    0.0080
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0000: real time    0.0010
    MIXING:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0000: real time    0.0127

 eigenvalue-minimisations  :   234
 total energy-change (2. order) : 0.1160512E-07  (-0.8945095E-11)
 number of electron       4.0000003 magnetization 
 augmentation part       -0.2442535 magnetization 

 Broyden mixing:
  rms(total) = 0.17587E-04    rms(broyden)= 0.17452E-04
  rms(prec ) = 0.19059E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7267
  2.2915  2.5517  2.5517  1.0624  0.9949  0.9077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35843984
  Ewald energy   TEWEN  =      -137.16472512
  -Hartree energ DENC   =        -0.42468026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.70579994
  PAW double counting   =       363.46075832     -345.87867075
  entropy T*S    EENTRO =        -0.00633758
  eigenvalues    EBANDS =        18.46704446
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83319446 eV

  energy without entropy =       -4.82685687  energy(sigma->0) =       -4.83002567


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




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


    POTLOK:  cpu time    0.0156: real time    0.0028
    SETDIJ:  cpu time    0.0000: real time    0.0014
     EDDAV:  cpu time    0.0000: real time    0.0106
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0159

 eigenvalue-minimisations  :   252
 total energy-change (2. order) : 0.3115503E-08  (-0.6411804E-12)
 number of electron       4.0000003 magnetization 
 augmentation part       -0.2442535 magnetization 

 Broyden mixing:
  rms(total) = 0.46424E-05    rms(broyden)= 0.41017E-05
  rms(prec ) = 0.42904E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7769
  2.5996  2.4057  2.1953  2.1953  0.9959  1.0232  1.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35843984
  Ewald energy   TEWEN  =      -137.16472512
  -Hartree energ DENC   =        -0.42468411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.70579860
  PAW double counting   =       363.48065348     -345.89856299
  entropy T*S    EENTRO =        -0.00633758
  eigenvalues    EBANDS =        18.46704404
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83319445 eV

  energy without entropy =       -4.82685687  energy(sigma->0) =       -4.83002566


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




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


    POTLOK:  cpu time    0.0156: real time    0.0020
    SETDIJ:  cpu time    0.0000: real time    0.0011
     EDDAV:  cpu time    0.0000: real time    0.0070
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0103

 eigenvalue-minimisations  :   228
 total energy-change (2. order) : 0.3126388E-11  (-0.4452804E-13)
 number of electron       4.0000003 magnetization 
 augmentation part       -0.2442535 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35843984
  Ewald energy   TEWEN  =      -137.16472512
  -Hartree energ DENC   =        -0.42468402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.70579831
  PAW double counting   =       363.48386975     -345.90177922
  entropy T*S    EENTRO =        -0.00633758
  eigenvalues    EBANDS =        18.46704364
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83319445 eV

  energy without entropy =       -4.82685687  energy(sigma->0) =       -4.83002566


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -79.7514



 E-fermi :  10.4901     XC(G=0): -11.2524     alpha+bet :-16.8036


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2301      2.00000
      2      21.6548      0.00000
      3      21.6550      0.00000
      4      21.6550      0.00000
      5      22.4133      0.00000
      6      22.4134      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7708      2.00000
      2      16.9661      0.00000
      3      20.2844      0.00000
      4      20.2846      0.00000
      5      23.7766      0.00000
      6      24.2823      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4003      2.00000
      2      11.6771      0.00000
      3      19.3064      0.00000
      4      19.3066      0.00000
      5      23.6282      0.00000
      6      23.9824      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1374      2.00000
      2       6.9792      2.00000
      3      18.9989      0.00000
      4      18.9991      0.00000
      5      22.1502      0.00000
      6      22.1509      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.7065      2.00000
      2       3.3127      2.00000
      3      19.0368      0.00000
      4      19.0369      0.00000
      5      21.3434      0.00000
      6      21.3441      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6179      2.00000
      2      18.3838      0.00000
      3      18.3839      0.00000
      4      20.0312      0.00000
      5      20.3457      0.00000
      6      24.7287      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.5517      2.00000
      2      13.7259      0.00000
      3      17.1857      0.00000
      4      18.9044      0.00000
      5      20.6741      0.00000
      6      23.3474      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.5864      2.00000
      2       8.8408      2.00000
      3      16.7708      0.00000
      4      17.4075      0.00000
      5      19.6372      0.00000
      6      25.6110      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       2.2304      2.00000
      2       4.6652      2.00000
      3      15.8875      0.00000
      4      17.1292      0.00000
      5      19.8443      0.00000
      6      24.0313      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       1.2053      2.00000
      2       5.9621      2.00000
      3      14.9887      0.00000
      4      18.2235      0.00000
      5      21.0546      0.00000
      6      23.2167      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.3403      2.00000
      2      10.3933      1.82913
      3      14.8756      0.00000
      4      19.8952      0.00000
      5      23.0633      0.00000
      6      23.3582      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.0081      2.00000
      2      15.1934      0.00000
      3      15.8310      0.00000
      4      21.5077      0.00000
      5      23.6215      0.00000
      6      24.8917      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.7930      2.00000
      2      15.7256      0.00000
      3      15.7257      0.00000
      4      16.4051      0.00000
      5      17.1700      0.00000
      6      19.7214      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.1345      2.00000
      2      11.4720      0.00000
      3      13.8135      0.00000
      4      15.0557      0.00000
      5      17.5307      0.00000
      6      21.1506      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.3948      2.00000
      2       7.1077      2.00000
      3      11.7528      0.00000
      4      15.1816      0.00000
      5      17.7713      0.00000
      6      25.2067      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       3.4162      2.00000
      2       5.8060      2.00000
      3      10.5063      0.81898
      4      16.0959      0.00000
      5      18.8009      0.00000
      6      27.1989      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.6136      2.00000
      2       9.5331      2.00000
      3      10.5053      0.82937
      4      17.7595      0.00000
      5      20.6367      0.00000
      6      26.7018      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.2113      2.00000
      2      10.5932      0.14488
      3      14.1204      0.00000
      4      14.1205      0.00000
      5      15.3762      0.00000
      6      17.8461      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.4214      2.00000
      2       8.1738      2.00000
      3      10.3976      1.80928
      4      13.9848      0.00000
      5      16.3296      0.00000
      6      20.0931      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       6.0835      2.00000
      2       6.3317      2.00000
      3       7.2378      2.00000
      4      14.6481      0.00000
      5      17.1923      0.00000
      6      24.7844      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       4.9304      2.00000
      2       5.8408      2.00000
      3      13.5835      0.00000
      4      13.5837      0.00000
      5      14.7728      0.00000
      6      17.2780      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.1884      2.00000
      2      12.3836      0.00000
      3      13.1900      0.00000
      4      17.2077      0.00000
      5      21.6019      0.00000
      6      22.6149      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.0609      2.00000
      2       8.1049      2.00000
      3      12.6868      0.00000
      4      14.9847      0.00000
      5      21.8729      0.00000
      6      24.1393      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       3.9086      2.00000
      2       4.4581      2.00000
      3      13.0886      0.00000
      4      13.7566      0.00000
      5      22.1082      0.00000
      6      23.3016      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.8062      2.00000
      2      10.6765      0.00837
      3      10.9414      0.00000
      4      11.8575      0.00000
      5      19.9388      0.00000
      6      21.1844      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       4.5808      2.00000
      2       6.9397      2.00000
      3       9.3575      2.00000
      4      11.6808      0.00000
      5      20.9021      0.00000
      6      25.0253      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       3.5734      2.00000
      2       7.8116      2.00000
      3       8.7961      2.00000
      4      12.9104      0.00000
      5      22.1026      0.00000
      6      26.0821      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       5.5068      2.00000
      2       6.4113      2.00000
      3      10.1044      2.00000
      4      11.0844      0.00000
      5      19.3665      0.00000
      6      20.6915      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       7.2362      2.00000
      2       7.2362      2.00000
      3       7.6706      2.00000
      4       8.7997      2.00000
      5      24.9074      0.00000
      6      25.5676      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
 17.950  25.042   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.042  34.939   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.094  -0.000  -0.000   7.626  -0.000  -0.000
 -0.000  -0.000  -0.000   4.094  -0.000  -0.000   7.626  -0.000
  0.000   0.000  -0.000  -0.000   4.094  -0.000  -0.000   7.626
  0.000   0.000   7.626  -0.000  -0.000  14.216  -0.000  -0.000
 -0.000  -0.000  -0.000   7.626  -0.000  -0.000  14.216  -0.000
  0.000   0.000  -0.000  -0.000   7.626  -0.000  -0.000  14.216
 total augmentation occupancy for first ion, spin component:           1
  5.360  -2.243   0.000   0.000   0.000   0.000  -0.000   0.000
 -2.243   1.350  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   2.678  -0.000   0.000  -0.689   0.000  -0.000
  0.000   0.000  -0.000   2.678   0.000  -0.000  -0.689  -0.000
  0.000   0.000   0.000  -0.000   2.678  -0.000   0.000  -0.689
 -0.000   0.000  -0.689   0.000   0.000   0.191   0.000  -0.000
 -0.000   0.000   0.000  -0.689   0.000   0.000   0.191  -0.000
  0.000   0.000  -0.000  -0.000  -0.689   0.000   0.000   0.191


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


    CHARGE:  cpu time    0.0000: real time    0.0006
    FORLOC:  cpu time    0.0000: real time    0.0001
    FORNL :  cpu time    0.0000: real time    0.0013
    STRESS:  cpu time    0.0156: real time    0.0123
    FORCOR:  cpu time    0.0000: real time    0.0021
    FORHAR:  cpu time    0.0000: real time    0.0004
    MIXING:  cpu time    0.0000: real time    0.0001
    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     2.35844     2.35844     2.35844
  Ewald     -45.72158   -45.72158   -45.72158    -0.00000     0.00000    -0.00000
  Hartree     0.14156     0.14156     0.14156    -0.00000    -0.00000    -0.00000
  E(xc)     -12.74600   -12.74600   -12.74600    -0.00000    -0.00000    -0.00000
  Local      -4.89663    -4.89664    -4.89663     0.00003     0.00003     0.00003
  n-local    38.89080    36.69072    39.39144    -0.77846     0.72740     1.05222
  augment    -6.22243    -6.22243    -6.22243    -0.00004    -0.00004    -0.00004
  Kinetic    21.40348    41.16468    23.75595     9.69250    -8.82362   -17.10419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01239     0.01239     0.01239     0.00000     0.00000     0.00000
  in kB       1.39027     1.39027     1.39027     0.00000     0.00000     0.00000
  external pressure =        1.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       14.27
      direct lattice vectors                 reciprocal lattice vectors
     1.925306612  1.925306612  0.000000000     0.259698895  0.259698895 -0.259698895
     0.000000000  1.925306612  1.925306612    -0.259698895  0.259698895  0.259698895
     1.925306612  0.000000000  1.925306612     0.259698895 -0.259698895  0.259698895

  length of vectors
     2.722794722  2.722794722  2.722794722     0.449811681  0.449811681  0.449811681


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.479E-12 -.478E-12 -.223E-14   0.217E-15 -.487E-15 -.183E-15   0.565E-26 -.184E-25 0.505E-26   0.503E-16 -.173E-16 0.259E-15
 -----------------------------------------------------------------------------------------------
   -.479E-12 -.478E-12 -.223E-14   0.217E-15 -.487E-15 -.183E-15   0.565E-26 -.184E-25 0.505E-26   0.503E-16 -.173E-16 0.259E-15


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19253      0.19253      0.00000        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -4.83319445 eV

  energy  without entropy=       -4.82685687  energy(sigma->0) =       -4.83002566

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2980406E-02-0.298E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.1417018E+01-0.142E+01


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


    POTLOK:  cpu time    0.0000: real time    0.0031


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.857E-59   g(Stress)= 0.444E-05

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.0616
 eigenvalue spectrum of G is  5.0616


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


    WAVPRE:  cpu time    0.0000: real time    0.0033
    FEWALD:  cpu time    0.0000: real time    0.0001
    GENKIN:  cpu time    0.0000: real time    0.0004
    ORTHCH:  cpu time    0.0000: real time    0.0008
     LOOP+:  cpu time    0.1406: real time    0.1613


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


    POTLOK:  cpu time    0.0000: real time    0.0020
    SETDIJ:  cpu time    0.0000: real time    0.0011
     EDDAV:  cpu time    0.0156: real time    0.0148
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0008
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0190

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.1690917E-04  (-0.3534686E-04)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2444259 magnetization 

 Broyden mixing:
  rms(total) = 0.17662E-02    rms(broyden)= 0.17659E-02
  rms(prec ) = 0.53465E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35416528
  Ewald energy   TEWEN  =      -137.08180692
  -Hartree energ DENC   =        -0.42442747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71049398
  PAW double counting   =       363.48614496     -345.90405428
  entropy T*S    EENTRO =        -0.00643725
  eigenvalues    EBANDS =        18.39292171
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83321136 eV

  energy without entropy =       -4.82677412  energy(sigma->0) =       -4.82999274


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




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


    POTLOK:  cpu time    0.0000: real time    0.0022
    SETDIJ:  cpu time    0.0000: real time    0.0015
     EDDAV:  cpu time    0.0156: real time    0.0126
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0173

 eigenvalue-minimisations  :   366
 total energy-change (2. order) : 0.3675259E-05  (-0.1647712E-06)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443988 magnetization 

 Broyden mixing:
  rms(total) = 0.96305E-03    rms(broyden)= 0.96303E-03
  rms(prec ) = 0.31449E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1361
  2.1361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35416528
  Ewald energy   TEWEN  =      -137.08180692
  -Hartree energ DENC   =        -0.42556733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71074172
  PAW double counting   =       362.77472432     -345.19259764
  entropy T*S    EENTRO =        -0.00643412
  eigenvalues    EBANDS =        18.39427386
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83320769 eV

  energy without entropy =       -4.82677357  energy(sigma->0) =       -4.82999063


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0014
     EDDAV:  cpu time    0.0156: real time    0.0111
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0151

 eigenvalue-minimisations  :   390
 total energy-change (2. order) : 0.2677343E-05  (-0.2458725E-06)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443428 magnetization 

 Broyden mixing:
  rms(total) = 0.33429E-03    rms(broyden)= 0.33428E-03
  rms(prec ) = 0.34019E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2788
  2.0568  0.5008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35416528
  Ewald energy   TEWEN  =      -137.08180692
  -Hartree energ DENC   =        -0.42718216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71113106
  PAW double counting   =       361.91700716     -344.33474630
  entropy T*S    EENTRO =        -0.00642968
  eigenvalues    EBANDS =        18.39614210
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83320501 eV

  energy without entropy =       -4.82677533  energy(sigma->0) =       -4.82999017


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




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


    POTLOK:  cpu time    0.0000: real time    0.0018
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0125
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0162

 eigenvalue-minimisations  :   426
 total energy-change (2. order) : 0.2414006E-07  (-0.4295841E-09)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443428 magnetization 

 Broyden mixing:
  rms(total) = 0.26637E-03    rms(broyden)= 0.26636E-03
  rms(prec ) = 0.27328E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1205
  0.9904  2.3866  2.9845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35416528
  Ewald energy   TEWEN  =      -137.08180692
  -Hartree energ DENC   =        -0.42717684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71113833
  PAW double counting   =       362.01449949     -344.43221197
  entropy T*S    EENTRO =        -0.00642970
  eigenvalues    EBANDS =        18.39611742
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83320499 eV

  energy without entropy =       -4.82677529  energy(sigma->0) =       -4.82999014


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0147
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0183

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1380509E-06  (-0.6685971E-10)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443422 magnetization 

 Broyden mixing:
  rms(total) = 0.34665E-04    rms(broyden)= 0.34598E-04
  rms(prec ) = 0.35009E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7002
  2.6035  2.3495  1.0403  0.8077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35416528
  Ewald energy   TEWEN  =      -137.08180692
  -Hartree energ DENC   =        -0.42718990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71117209
  PAW double counting   =       362.40640395     -344.82401116
  entropy T*S    EENTRO =        -0.00642965
  eigenvalues    EBANDS =        18.39605907
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83320485 eV

  energy without entropy =       -4.82677519  energy(sigma->0) =       -4.82999002


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




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


    POTLOK:  cpu time    0.0000: real time    0.0021
    SETDIJ:  cpu time    0.0156: real time    0.0014
     EDDAV:  cpu time    0.0000: real time    0.0074
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0118

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1357984E-07  (-0.1007799E-11)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443422 magnetization 

 Broyden mixing:
  rms(total) = 0.52019E-05    rms(broyden)= 0.47319E-05
  rms(prec ) = 0.48772E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2021
  4.0524  2.6058  2.3532  0.9996  0.9996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35416528
  Ewald energy   TEWEN  =      -137.08180692
  -Hartree energ DENC   =        -0.42718968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71116949
  PAW double counting   =       362.36565687     -344.78327435
  entropy T*S    EENTRO =        -0.00642965
  eigenvalues    EBANDS =        18.39606651
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83320486 eV

  energy without entropy =       -4.82677521  energy(sigma->0) =       -4.82999003


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




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


    POTLOK:  cpu time    0.0000: real time    0.0018
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0074
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0104

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.4070273E-09  (-0.5348199E-13)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443422 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35416528
  Ewald energy   TEWEN  =      -137.08180692
  -Hartree energ DENC   =        -0.42718940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71116992
  PAW double counting   =       362.36116181     -344.77877991
  entropy T*S    EENTRO =        -0.00642965
  eigenvalues    EBANDS =        18.39606727
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83320486 eV

  energy without entropy =       -4.82677521  energy(sigma->0) =       -4.82999004


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -79.7760



 E-fermi :  10.4648     XC(G=0): -11.2451     alpha+bet :-16.7731


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2374      2.00000
      2      21.6083      0.00000
      3      21.6085      0.00000
      4      21.6085      0.00000
      5      22.3823      0.00000
      6      22.3824      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7786      2.00000
      2      16.9338      0.00000
      3      20.2455      0.00000
      4      20.2458      0.00000
      5      23.7363      0.00000
      6      24.2425      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4099      2.00000
      2      11.6514      0.00000
      3      19.2684      0.00000
      4      19.2686      0.00000
      5      23.5874      0.00000
      6      23.9457      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1498      2.00000
      2       6.9592      2.00000
      3      18.9597      0.00000
      4      18.9598      0.00000
      5      22.1180      0.00000
      6      22.1187      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.6875      2.00000
      2       3.3003      2.00000
      3      18.9957      0.00000
      4      18.9958      0.00000
      5      21.3140      0.00000
      6      21.3147      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6259      2.00000
      2      18.3485      0.00000
      3      18.3486      0.00000
      4      20.0037      0.00000
      5      20.2992      0.00000
      6      24.6948      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.5611      2.00000
      2      13.6979      0.00000
      3      17.1518      0.00000
      4      18.8648      0.00000
      5      20.6424      0.00000
      6      23.3110      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.5982      2.00000
      2       8.8185      2.00000
      3      16.7372      0.00000
      4      17.3698      0.00000
      5      19.6088      0.00000
      6      25.5718      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       2.2147      2.00000
      2       4.6485      2.00000
      3      15.8540      0.00000
      4      17.0947      0.00000
      5      19.8132      0.00000
      6      23.9946      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       1.1912      2.00000
      2       5.9434      2.00000
      3      14.9572      0.00000
      4      18.1867      0.00000
      5      21.0211      0.00000
      6      23.1818      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.3511      2.00000
      2      10.3693      1.82286
      3      14.8446      0.00000
      4      19.8543      0.00000
      5      23.0269      0.00000
      6      23.3250      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.0169      2.00000
      2      15.1656      0.00000
      3      15.7969      0.00000
      4      21.4610      0.00000
      5      23.5890      0.00000
      6      24.8488      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.8033      2.00000
      2      15.6936      0.00000
      3      15.6937      0.00000
      4      16.3670      0.00000
      5      17.1461      0.00000
      6      19.6888      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.1467      2.00000
      2      11.4463      0.00000
      3      13.7831      0.00000
      4      15.0244      0.00000
      5      17.5030      0.00000
      6      21.1136      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.3794      2.00000
      2       7.0875      2.00000
      3      11.7256      0.00000
      4      15.1501      0.00000
      5      17.7418      0.00000
      6      25.1652      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       3.3991      2.00000
      2       5.7880      2.00000
      3      10.4806      0.82292
      4      16.0630      0.00000
      5      18.7696      0.00000
      6      27.1579      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.6003      2.00000
      2       9.5125      2.00000
      3      10.4774      0.85847
      4      17.7240      0.00000
      5      20.6031      0.00000
      6      26.6592      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.1974      2.00000
      2      10.5664      0.15069
      3      14.0902      0.00000
      4      14.0903      0.00000
      5      15.3545      0.00000
      6      17.8108      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.4051      2.00000
      2       8.1496      2.00000
      3      10.3748      1.79667
      4      13.9547      0.00000
      5      16.3023      0.00000
      6      20.0566      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       6.0668      2.00000
      2       6.3071      2.00000
      3       7.2185      2.00000
      4      14.6171      0.00000
      5      17.1631      0.00000
      6      24.7435      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       4.9150      2.00000
      2       5.8173      2.00000
      3      13.5539      0.00000
      4      13.5540      0.00000
      5      14.7519      0.00000
      6      17.2427      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.1994      2.00000
      2      12.3595      0.00000
      3      13.1586      0.00000
      4      17.1737      0.00000
      5      21.5689      0.00000
      6      22.5756      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.0471      2.00000
      2       8.0837      2.00000
      3      12.6578      0.00000
      4      14.9550      0.00000
      5      21.8366      0.00000
      6      24.1007      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       3.8881      2.00000
      2       4.4443      2.00000
      3      13.0566      0.00000
      4      13.7312      0.00000
      5      22.0699      0.00000
      6      23.2661      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.7916      2.00000
      2      10.6545      0.00730
      3      10.9101      0.00000
      4      11.8341      0.00000
      5      19.9076      0.00000
      6      21.1452      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       4.5627      2.00000
      2       6.9197      2.00000
      3       9.3330      2.00000
      4      11.6555      0.00000
      5      20.8671      0.00000
      6      24.9838      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       3.5564      2.00000
      2       7.7930      2.00000
      3       8.7700      2.00000
      4      12.8834      0.00000
      5      22.0652      0.00000
      6      26.0435      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       5.4908      2.00000
      2       6.3865      2.00000
      3      10.0830      2.00000
      4      11.0580      0.00000
      5      19.3359      0.00000
      6      20.6526      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       7.2182      2.00000
      2       7.2183      2.00000
      3       7.6384      2.00000
      4       8.7819      2.00000
      5      24.8626      0.00000
      6      25.5296      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
 17.953  25.046   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.046  34.945   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.094  -0.000  -0.000   7.626  -0.000  -0.000
 -0.000  -0.000  -0.000   4.094  -0.000  -0.000   7.626  -0.000
  0.000   0.000  -0.000  -0.000   4.094  -0.000  -0.000   7.626
  0.000   0.000   7.626  -0.000  -0.000  14.218  -0.000  -0.000
 -0.000  -0.000  -0.000   7.626  -0.000  -0.000  14.218  -0.000
  0.000   0.000  -0.000  -0.000   7.626  -0.000  -0.000  14.218
 total augmentation occupancy for first ion, spin component:           1
  5.349  -2.236   0.000   0.000   0.000   0.000   0.000   0.000
 -2.236   1.346   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   2.673   0.000  -0.000  -0.687  -0.000  -0.000
  0.000  -0.000  -0.000   2.673   0.000  -0.000  -0.687  -0.000
  0.000  -0.000   0.000  -0.000   2.673  -0.000   0.000  -0.687
  0.000   0.000  -0.687  -0.000  -0.000   0.190  -0.000   0.000
  0.000  -0.000   0.000  -0.687   0.000   0.000   0.190   0.000
  0.000   0.000  -0.000  -0.000  -0.687  -0.000   0.000   0.190


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


    CHARGE:  cpu time    0.0000: real time    0.0006
    FORLOC:  cpu time    0.0000: real time    0.0001
    FORNL :  cpu time    0.0000: real time    0.0013
    STRESS:  cpu time    0.0156: real time    0.0125
    FORCOR:  cpu time    0.0000: real time    0.0018
    FORHAR:  cpu time    0.0000: real time    0.0004
    MIXING:  cpu time    0.0000: real time    0.0001
    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     2.35417     2.35417     2.35417
  Ewald     -45.69394   -45.69394   -45.69394     0.00000     0.00000    -0.00000
  Hartree     0.14240     0.14240     0.14240    -0.00000    -0.00000    -0.00000
  E(xc)     -12.74020   -12.74020   -12.74020    -0.00000    -0.00000    -0.00000
  Local      -4.91250    -4.91250    -4.91250     0.00003     0.00003     0.00003
  n-local    38.89188    36.69621    39.39068    -0.77237     0.72242     1.04138
  augment    -6.22487    -6.22487    -6.22487    -0.00004    -0.00004    -0.00004
  Kinetic    21.37940    41.13295    23.73168     9.67501    -8.80663   -17.07427
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00068    -0.00068    -0.00068     0.00000     0.00000    -0.00000
  in kB      -0.07620    -0.07620    -0.07620     0.00000     0.00000    -0.00000
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       14.30
      direct lattice vectors                 reciprocal lattice vectors
     1.926471194  1.926471194  0.000000000     0.259541903  0.259541903 -0.259541903
     0.000000000  1.926471194  1.926471194    -0.259541903  0.259541903  0.259541903
     1.926471194  0.000000000  1.926471194     0.259541903 -0.259541903  0.259541903

  length of vectors
     2.724441689  2.724441689  2.724441689     0.449539763  0.449539763  0.449539763


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.484E-12 -.481E-12 -.575E-14   -.360E-15 -.110E-15 -.763E-16   -.141E-26 -.861E-26 0.485E-26   0.171E-15 0.574E-16 -.187E-16
 -----------------------------------------------------------------------------------------------
   -.484E-12 -.481E-12 -.575E-14   -.360E-15 -.110E-15 -.763E-16   -.141E-26 -.861E-26 0.485E-26   0.171E-15 0.574E-16 -.187E-16


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19265      0.19265      0.00000         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -4.83320486 eV

  energy  without entropy=       -4.82677521  energy(sigma->0) =       -4.82999004

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1040836E-04-0.104E-04
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.8291821E-01 0.829E-01


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


    POTLOK:  cpu time    0.0000: real time    0.0030


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.411E-59   g(Stress)= 0.134E-07

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.7980
 eigenvalue spectrum of G is  4.7980


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


    WAVPRE:  cpu time    0.0000: real time    0.0023
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0000: real time    0.0004
    ORTHCH:  cpu time    0.0000: real time    0.0009
     LOOP+:  cpu time    0.1250: real time    0.1360


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


    POTLOK:  cpu time    0.0000: real time    0.0020
    SETDIJ:  cpu time    0.0000: real time    0.0014
     EDDAV:  cpu time    0.0156: real time    0.0107
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0149

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.4233829E-07  (-0.9592653E-07)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443332 magnetization 

 Broyden mixing:
  rms(total) = 0.91793E-04    rms(broyden)= 0.91750E-04
  rms(prec ) = 0.27859E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438766
  Ewald energy   TEWEN  =      -137.08612301
  -Hartree energ DENC   =        -0.42720263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71092568
  PAW double counting   =       362.35940559     -344.77702395
  entropy T*S    EENTRO =        -0.00642446
  eigenvalues    EBANDS =        18.39992501
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83320490 eV

  energy without entropy =       -4.82678045  energy(sigma->0) =       -4.82999267


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0000: real time    0.0117
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0156: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0153

 eigenvalue-minimisations  :   402
 total energy-change (2. order) : 0.2333022E-07  (-0.4474986E-09)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443346 magnetization 

 Broyden mixing:
  rms(total) = 0.50073E-04    rms(broyden)= 0.50025E-04
  rms(prec ) = 0.16387E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1348
  2.1348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438766
  Ewald energy   TEWEN  =      -137.08612301
  -Hartree energ DENC   =        -0.42714285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71091282
  PAW double counting   =       362.39620648     -344.81382669
  entropy T*S    EENTRO =        -0.00642462
  eigenvalues    EBANDS =        18.39985440
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83320488 eV

  energy without entropy =       -4.82678026  energy(sigma->0) =       -4.82999257


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0124
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0160

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.1615504E-07  (-0.6678030E-09)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443375 magnetization 

 Broyden mixing:
  rms(total) = 0.17559E-04    rms(broyden)= 0.17425E-04
  rms(prec ) = 0.17733E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2781
  2.0559  0.5002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438766
  Ewald energy   TEWEN  =      -137.08612301
  -Hartree energ DENC   =        -0.42705851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71089254
  PAW double counting   =       362.44055139     -344.85817856
  entropy T*S    EENTRO =        -0.00642485
  eigenvalues    EBANDS =        18.39975696
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83320490 eV

  energy without entropy =       -4.82678005  energy(sigma->0) =       -4.82999247


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




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


    POTLOK:  cpu time    0.0000: real time    0.0018
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0000: real time    0.0073
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0000: real time    0.0111

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1441435E-08  (-0.1118033E-11)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443375 magnetization 

 Broyden mixing:
  rms(total) = 0.13904E-04    rms(broyden)= 0.13735E-04
  rms(prec ) = 0.14102E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0901
  0.9854  2.3760  2.9089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438766
  Ewald energy   TEWEN  =      -137.08612301
  -Hartree energ DENC   =        -0.42705879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71089215
  PAW double counting   =       362.43544297     -344.85307154
  entropy T*S    EENTRO =        -0.00642485
  eigenvalues    EBANDS =        18.39975825
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83320490 eV

  energy without entropy =       -4.82678005  energy(sigma->0) =       -4.82999247


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




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


    POTLOK:  cpu time    0.0000: real time    0.0018
    SETDIJ:  cpu time    0.0000: real time    0.0011
     EDDAV:  cpu time    0.0156: real time    0.0075
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0113

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.6909147E-08  (-0.2478255E-12)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443376 magnetization 

 Broyden mixing:
  rms(total) = 0.24738E-05    rms(broyden)= 0.12032E-05
  rms(prec ) = 0.12394E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6974
  2.6187  2.3591  1.0319  0.7798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438766
  Ewald energy   TEWEN  =      -137.08612301
  -Hartree energ DENC   =        -0.42705814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71089039
  PAW double counting   =       362.41581013     -344.83344405
  entropy T*S    EENTRO =        -0.00642485
  eigenvalues    EBANDS =        18.39976119
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83320490 eV

  energy without entropy =       -4.82678005  energy(sigma->0) =       -4.82999248


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




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


    POTLOK:  cpu time    0.0000: real time    0.0022
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0086
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0121

 eigenvalue-minimisations  :   222
 total energy-change (2. order) : 0.5181278E-09  ( 0.8131492E-15)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443376 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438766
  Ewald energy   TEWEN  =      -137.08612301
  -Hartree energ DENC   =        -0.42705816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71089050
  PAW double counting   =       362.41730448     -344.83493800
  entropy T*S    EENTRO =        -0.00642485
  eigenvalues    EBANDS =        18.39976092
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83320490 eV

  energy without entropy =       -4.82678005  energy(sigma->0) =       -4.82999248


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -79.7748



 E-fermi :  10.4661     XC(G=0): -11.2455     alpha+bet :-16.7747


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2370      2.00000
      2      21.6107      0.00000
      3      21.6109      0.00000
      4      21.6109      0.00000
      5      22.3839      0.00000
      6      22.3840      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7782      2.00000
      2      16.9355      0.00000
      3      20.2476      0.00000
      4      20.2478      0.00000
      5      23.7384      0.00000
      6      24.2446      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4094      2.00000
      2      11.6528      0.00000
      3      19.2704      0.00000
      4      19.2706      0.00000
      5      23.5895      0.00000
      6      23.9475      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1492      2.00000
      2       6.9602      2.00000
      3      18.9617      0.00000
      4      18.9619      0.00000
      5      22.1197      0.00000
      6      22.1204      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.6885      2.00000
      2       3.3009      2.00000
      3      18.9978      0.00000
      4      18.9980      0.00000
      5      21.3156      0.00000
      6      21.3163      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6255      2.00000
      2      18.3504      0.00000
      3      18.3505      0.00000
      4      20.0051      0.00000
      5      20.3016      0.00000
      6      24.6965      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.5606      2.00000
      2      13.6993      0.00000
      3      17.1536      0.00000
      4      18.8669      0.00000
      5      20.6441      0.00000
      6      23.3129      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.5976      2.00000
      2       8.8197      2.00000
      3      16.7389      0.00000
      4      17.3718      0.00000
      5      19.6102      0.00000
      6      25.5738      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       2.2155      2.00000
      2       4.6493      2.00000
      3      15.8557      0.00000
      4      17.0965      0.00000
      5      19.8148      0.00000
      6      23.9965      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       1.1920      2.00000
      2       5.9444      2.00000
      3      14.9589      0.00000
      4      18.1886      0.00000
      5      21.0229      0.00000
      6      23.1836      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.3506      2.00000
      2      10.3706      1.82319
      3      14.8462      0.00000
      4      19.8565      0.00000
      5      23.0288      0.00000
      6      23.3267      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.0164      2.00000
      2      15.1671      0.00000
      3      15.7987      0.00000
      4      21.4634      0.00000
      5      23.5907      0.00000
      6      24.8511      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.8027      2.00000
      2      15.6952      0.00000
      3      15.6953      0.00000
      4      16.3690      0.00000
      5      17.1473      0.00000
      6      19.6905      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.1461      2.00000
      2      11.4476      0.00000
      3      13.7847      0.00000
      4      15.0260      0.00000
      5      17.5044      0.00000
      6      21.1155      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.3802      2.00000
      2       7.0885      2.00000
      3      11.7270      0.00000
      4      15.1517      0.00000
      5      17.7434      0.00000
      6      25.1673      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       3.4000      2.00000
      2       5.7890      2.00000
      3      10.4819      0.82271
      4      16.0647      0.00000
      5      18.7712      0.00000
      6      27.1600      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.6010      2.00000
      2       9.5136      2.00000
      3      10.4788      0.85694
      4      17.7259      0.00000
      5      20.6049      0.00000
      6      26.6614      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.1981      2.00000
      2      10.5678      0.15038
      3      14.0918      0.00000
      4      14.0919      0.00000
      5      15.3557      0.00000
      6      17.8127      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.4060      2.00000
      2       8.1509      2.00000
      3      10.3760      1.79734
      4      13.9562      0.00000
      5      16.3037      0.00000
      6      20.0585      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       6.0677      2.00000
      2       6.3083      2.00000
      3       7.2195      2.00000
      4      14.6188      0.00000
      5      17.1646      0.00000
      6      24.7457      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       4.9158      2.00000
      2       5.8185      2.00000
      3      13.5554      0.00000
      4      13.5555      0.00000
      5      14.7530      0.00000
      6      17.2445      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.1988      2.00000
      2      12.3608      0.00000
      3      13.1603      0.00000
      4      17.1755      0.00000
      5      21.5706      0.00000
      6      22.5777      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.0478      2.00000
      2       8.0848      2.00000
      3      12.6593      0.00000
      4      14.9566      0.00000
      5      21.8385      0.00000
      6      24.1027      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       3.8892      2.00000
      2       4.4450      2.00000
      3      13.0583      0.00000
      4      13.7325      0.00000
      5      22.0719      0.00000
      6      23.2680      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.7923      2.00000
      2      10.6556      0.00735
      3      10.9118      0.00000
      4      11.8353      0.00000
      5      19.9093      0.00000
      6      21.1472      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       4.5636      2.00000
      2       6.9207      2.00000
      3       9.3343      2.00000
      4      11.6569      0.00000
      5      20.8689      0.00000
      6      24.9860      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       3.5573      2.00000
      2       7.7940      2.00000
      3       8.7714      2.00000
      4      12.8848      0.00000
      5      22.0672      0.00000
      6      26.0455      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       5.4917      2.00000
      2       6.3878      2.00000
      3      10.0842      2.00000
      4      11.0594      0.00000
      5      19.3375      0.00000
      6      20.6546      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       7.2192      2.00000
      2       7.2192      2.00000
      3       7.6401      2.00000
      4       8.7828      2.00000
      5      24.8649      0.00000
      6      25.5315      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
 17.953  25.045   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.045  34.944   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.094  -0.000  -0.000   7.626  -0.000  -0.000
 -0.000  -0.000  -0.000   4.094  -0.000  -0.000   7.626  -0.000
  0.000   0.000  -0.000  -0.000   4.094  -0.000  -0.000   7.626
  0.000   0.000   7.626  -0.000  -0.000  14.218  -0.000  -0.000
 -0.000  -0.000  -0.000   7.626  -0.000  -0.000  14.218  -0.000
  0.000   0.000  -0.000  -0.000   7.626  -0.000  -0.000  14.218
 total augmentation occupancy for first ion, spin component:           1
  5.349  -2.237  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -2.237   1.346   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   2.673   0.000  -0.000  -0.688   0.000  -0.000
  0.000  -0.000   0.000   2.673  -0.000  -0.000  -0.688  -0.000
  0.000   0.000  -0.000  -0.000   2.673  -0.000   0.000  -0.688
 -0.000   0.000  -0.688   0.000  -0.000   0.190   0.000   0.000
  0.000   0.000   0.000  -0.688  -0.000   0.000   0.190   0.000
  0.000   0.000  -0.000  -0.000  -0.688   0.000   0.000   0.190


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


    CHARGE:  cpu time    0.0000: real time    0.0008
    FORLOC:  cpu time    0.0000: real time    0.0001
    FORNL :  cpu time    0.0000: real time    0.0013
    STRESS:  cpu time    0.0156: real time    0.0126
    FORCOR:  cpu time    0.0000: real time    0.0017
    FORHAR:  cpu time    0.0000: real time    0.0004
    MIXING:  cpu time    0.0000: real time    0.0001
    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     2.35439     2.35439     2.35439
  Ewald     -45.69538   -45.69538   -45.69538    -0.00000     0.00000    -0.00000
  Hartree     0.14235     0.14235     0.14235    -0.00000    -0.00000    -0.00000
  E(xc)     -12.74050   -12.74050   -12.74050    -0.00000    -0.00000    -0.00000
  Local      -4.91167    -4.91167    -4.91167     0.00003     0.00003     0.00003
  n-local    38.89182    36.69592    39.39071    -0.77268     0.72268     1.04195
  augment    -6.22474    -6.22474    -6.22474    -0.00004    -0.00004    -0.00004
  Kinetic    21.38066    41.13459    23.73294     9.67592    -8.80752   -17.07583
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00000    -0.00000    -0.00000     0.00000    -0.00000    -0.00000
  in kB      -0.00054    -0.00054    -0.00054     0.00000    -0.00000    -0.00000
  external pressure =       -0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       14.30
      direct lattice vectors                 reciprocal lattice vectors
     1.926410539  1.926410539  0.000000000     0.259550075  0.259550075 -0.259550075
     0.000000000  1.926410539  1.926410539    -0.259550075  0.259550075  0.259550075
     1.926410539  0.000000000  1.926410539     0.259550075 -0.259550075  0.259550075

  length of vectors
     2.724355912  2.724355912  2.724355912     0.449553917  0.449553917  0.449553917


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.475E-12 -.479E-12 0.305E-14   -.283E-15 0.459E-15 0.115E-15   -.242E-26 -.940E-27 0.808E-27   -.253E-15 -.572E-16 -.112E-15
 -----------------------------------------------------------------------------------------------
   -.475E-12 -.479E-12 0.305E-14   -.283E-15 0.459E-15 0.115E-15   -.242E-26 -.940E-27 0.808E-27   -.253E-15 -.572E-16 -.112E-15


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19264      0.19264      0.00000        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -4.83320490 eV

  energy  without entropy=       -4.82678005  energy(sigma->0) =       -4.82999248

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.4258854E-07-0.426E-07
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.4316097E-02-0.432E-02


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


    POTLOK:  cpu time    0.0000: real time    0.0032


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.197E-59   g(Stress)= 0.676E-12

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.8323
 eigenvalue spectrum of G is  4.8323


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    0.1094: real time    0.1088
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    30856. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        258. kBytes
   fftplans  :        146. kBytes
   grid      :        246. kBytes
   one-center:          3. kBytes
   wavefun   :        203. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.531
                            User time (sec):        1.109
                          System time (sec):        0.422
                         Elapsed time (sec):        1.151
  
                   Maximum memory used (kb):       23996.
                   Average memory used (kb):           0.
  
                          Minor page faults:         7269
                          Major page faults:            0
                 Voluntary context switches:            0
