 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr  9 2020 10:35:27) complex           
 executed on             LinuxGNU date 2021.04.07  22:01:05
 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       =     3.8528210800
  
  Lattice vectors:
  
 A1 = (   1.9264105400,   1.9264105400,   0.0000000000)
 A2 = (   0.0000000000,   1.9264105400,   1.9264105400)
 A3 = (   1.9264105400,   0.0000000000,   1.9264105400)


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
  0.032444  0.032444 -0.032444      8.000000
  0.064888  0.064888 -0.064888      8.000000
  0.097331  0.097331 -0.097331      8.000000
  0.129775  0.129775 -0.129775      4.000000
  0.000000  0.064888  0.000000      6.000000
  0.032444  0.097331 -0.032444     24.000000
  0.064888  0.129775 -0.064888     24.000000
  0.097331  0.162219 -0.097331     24.000000
 -0.129775 -0.064888  0.129775     24.000000
 -0.097331 -0.032444  0.097331     24.000000
 -0.064888  0.000000  0.064888     12.000000
  0.000000  0.129775  0.000000      6.000000
  0.032444  0.162219 -0.032444     24.000000
  0.064888  0.194663 -0.064888     24.000000
 -0.162219 -0.032444  0.162219     24.000000
 -0.129775  0.000000  0.129775     12.000000
  0.000000  0.194663  0.000000      6.000000
  0.032444  0.227106 -0.032444     24.000000
 -0.194663  0.000000  0.194663     12.000000
  0.000000  0.259550  0.000000      3.000000
  0.064888  0.129775  0.000000     24.000000
  0.097331  0.162219 -0.032444     48.000000
 -0.129775 -0.064888  0.194663     24.000000
  0.064888  0.194663  0.000000     24.000000
 -0.162219 -0.032444  0.227106     48.000000
 -0.129775  0.000000  0.194663     24.000000
 -0.194663  0.000000  0.259550     12.000000
 -0.129775  0.000000  0.259550      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=   2538
   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   6.10,  6.10,  6.10 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  12.20, 12.20, 12.20 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.   3.44  3.44  3.44*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=  -0.170E-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.               =      14.30        96.49
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.070704  2.023337 15.597807  1.146406
  Thomas-Fermi vector in A             =   2.206422

 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 :       14.30
      direct lattice vectors                 reciprocal lattice vectors
     1.926410540  1.926410540  0.000000000     0.259550075  0.259550075 -0.259550075
     0.000000000  1.926410540  1.926410540    -0.259550075  0.259550075  0.259550075
     1.926410540  0.000000000  1.926410540     0.259550075 -0.259550075  0.259550075

  length of vectors
     2.724355912  2.724355912  2.724355912     0.449553917  0.449553917  0.449553917



 k-points in units of 2pi/SCALE and weight: # No comment                            
   0.00000000  0.00000000  0.00000000       0.002
   0.03244376  0.03244376 -0.03244376       0.016
   0.06488752  0.06488752 -0.06488752       0.016
   0.09733128  0.09733128 -0.09733128       0.016
   0.12977504  0.12977504 -0.12977504       0.008
   0.00000000  0.06488752  0.00000000       0.012
   0.03244376  0.09733128 -0.03244376       0.047
   0.06488752  0.12977504 -0.06488752       0.047
   0.09733128  0.16221880 -0.09733128       0.047
  -0.12977504 -0.06488752  0.12977504       0.047
  -0.09733128 -0.03244376  0.09733128       0.047
  -0.06488752  0.00000000  0.06488752       0.023
   0.00000000  0.12977504  0.00000000       0.012
   0.03244376  0.16221880 -0.03244376       0.047
   0.06488752  0.19466256 -0.06488752       0.047
  -0.16221880 -0.03244376  0.16221880       0.047
  -0.12977504  0.00000000  0.12977504       0.023
   0.00000000  0.19466256  0.00000000       0.012
   0.03244376  0.22710632 -0.03244376       0.047
  -0.19466256  0.00000000  0.19466256       0.023
   0.00000000  0.25955007  0.00000000       0.006
   0.06488752  0.12977504  0.00000000       0.047
   0.09733128  0.16221880 -0.03244376       0.094
  -0.12977504 -0.06488752  0.19466256       0.047
   0.06488752  0.19466256  0.00000000       0.047
  -0.16221880 -0.03244376  0.22710632       0.094
  -0.12977504  0.00000000  0.19466256       0.047
  -0.19466256  0.00000000  0.25955007       0.023
  -0.12977504  0.00000000  0.25955007       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):
   0.19264105  0.19264105  0.00000000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     113
 k-point  2 :   0.1250 0.0000 0.0000  plane waves:     122
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:     123
 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:     127
 k-point  8 :   0.3750 0.1250 0.0000  plane waves:     126
 k-point  9 :   0.5000 0.1250 0.0000  plane waves:     121
 k-point 10 :  -0.3750 0.1250 0.0000  plane waves:     124
 k-point 11 :  -0.2500 0.1250 0.0000  plane waves:     126
 k-point 12 :  -0.1250 0.1250 0.0000  plane waves:     123
 k-point 13 :   0.2500 0.2500 0.0000  plane waves:     125
 k-point 14 :   0.3750 0.2500 0.0000  plane waves:     124
 k-point 15 :   0.5000 0.2500 0.0000  plane waves:     119
 k-point 16 :  -0.3750 0.2500 0.0000  plane waves:     120
 k-point 17 :  -0.2500 0.2500 0.0000  plane waves:     125
 k-point 18 :   0.3750 0.3750 0.0000  plane waves:     121
 k-point 19 :   0.5000 0.3750 0.0000  plane waves:     117
 k-point 20 :  -0.3750 0.3750 0.0000  plane waves:     116
 k-point 21 :   0.5000 0.5000 0.0000  plane waves:     116
 k-point 22 :   0.3750 0.2500 0.1250  plane waves:     123
 k-point 23 :   0.5000 0.2500 0.1250  plane waves:     120
 k-point 24 :  -0.3750 0.2500 0.1250  plane waves:     118
 k-point 25 :   0.5000 0.3750 0.1250  plane waves:     124
 k-point 26 :  -0.3750 0.3750 0.1250  plane waves:     117
 k-point 27 :  -0.2500 0.3750 0.1250  plane waves:     115
 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 :       127      113

 maximum number of plane-waves:       127
 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    30823. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        239. kBytes
   fftplans  :        146. kBytes
   grid      :        246. kBytes
   one-center:          3. kBytes
   wavefun   :        189. 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         1149 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.730
 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    0.0024
    SETDIJ:  cpu time    0.0000: real time    0.0017
     EDDAV:  cpu time    0.0156: real time    0.0107
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0150

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.3476812E+01  (-0.1055810E+03)
 number of electron       4.0000000 magnetization 
 augmentation part        4.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438765
  Ewald energy   TEWEN  =      -137.08612298
  -Hartree energ DENC   =        -0.57316101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.77434230
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00304836
  eigenvalues    EBANDS =        19.95141619
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47681240 eV

  energy without entropy =       -3.47376404  energy(sigma->0) =       -3.47528822


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




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


     EDDAV:  cpu time    0.0156: real time    0.0162
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0165

 eigenvalue-minimisations  :   510
 total energy-change (2. order) :-0.1368481E+01  (-0.1351448E+01)
 number of electron       4.0000000 magnetization 
 augmentation part        4.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438765
  Ewald energy   TEWEN  =      -137.08612298
  -Hartree energ DENC   =        -0.57316101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.77434230
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00599377
  eigenvalues    EBANDS =        18.58588049
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.84529351 eV

  energy without entropy =       -4.83929974  energy(sigma->0) =       -4.84229662


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




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


     EDDAV:  cpu time    0.0156: real time    0.0131
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0134

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.8561524E-02  (-0.8548248E-02)
 number of electron       4.0000000 magnetization 
 augmentation part        4.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438765
  Ewald energy   TEWEN  =      -137.08612298
  -Hartree energ DENC   =        -0.57316101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.77434230
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00596142
  eigenvalues    EBANDS =        18.57728662
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.85385503 eV

  energy without entropy =       -4.84789362  energy(sigma->0) =       -4.85087432


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




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


     EDDAV:  cpu time    0.0156: real time    0.0141
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0143

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.6574211E-05  (-0.6572522E-05)
 number of electron       4.0000000 magnetization 
 augmentation part        4.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438765
  Ewald energy   TEWEN  =      -137.08612298
  -Hartree energ DENC   =        -0.57316101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.77434230
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00596164
  eigenvalues    EBANDS =        18.57728027
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.85386161 eV

  energy without entropy =       -4.84789996  energy(sigma->0) =       -4.85088078


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




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


     EDDAV:  cpu time    0.0000: real time    0.0118
       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    0.0000: real time    0.0128

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4995186E-08  (-0.5595610E-08)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2385955 magnetization 

 Broyden mixing:
  rms(total) = 0.31271E+00    rms(broyden)= 0.31270E+00
  rms(prec ) = 0.44242E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438765
  Ewald energy   TEWEN  =      -137.08612298
  -Hartree energ DENC   =        -0.57316101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.77434230
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00596164
  eigenvalues    EBANDS =        18.57728027
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.85386161 eV

  energy without entropy =       -4.84789997  energy(sigma->0) =       -4.85088079


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




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


    POTLOK:  cpu time    0.0000: real time    0.0018
    SETDIJ:  cpu time    0.0000: real time    0.0011
     EDDAV:  cpu time    0.0312: real time    0.0107
       DOS:  cpu time    0.0000: real time    0.0002
    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    0.0150

 eigenvalue-minimisations  :   390
 total energy-change (2. order) : 0.1423479E-01  (-0.4217212E-03)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2408812 magnetization 

 Broyden mixing:
  rms(total) = 0.17282E+00    rms(broyden)= 0.17282E+00
  rms(prec ) = 0.25451E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2250
  2.2250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438765
  Ewald energy   TEWEN  =      -137.08612298
  -Hartree energ DENC   =        -0.49942801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.75169143
  PAW double counting   =       186.83834752     -169.24482829
  entropy T*S    EENTRO =        -0.00613881
  eigenvalues    EBANDS =        18.49507094
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83962682 eV

  energy without entropy =       -4.83348801  energy(sigma->0) =       -4.83655741


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




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


    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    0.0097
       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    0.0134

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.8162331E-02  (-0.8389471E-03)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2441770 magnetization 

 Broyden mixing:
  rms(total) = 0.14211E-01    rms(broyden)= 0.14210E-01
  rms(prec ) = 0.18780E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4167
  2.4167  2.4167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438765
  Ewald energy   TEWEN  =      -137.08612298
  -Hartree energ DENC   =        -0.42542762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71545360
  PAW double counting   =       382.45310981     -364.86363843
  entropy T*S    EENTRO =        -0.00641167
  eigenvalues    EBANDS =        18.39731576
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83146449 eV

  energy without entropy =       -4.82505282  energy(sigma->0) =       -4.82825865


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0014
     EDDAV:  cpu time    0.0312: real time    0.0134
       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    0.0312: real time    0.0174

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.4395766E-04  (-0.2591552E-05)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2442889 magnetization 

 Broyden mixing:
  rms(total) = 0.18121E-02    rms(broyden)= 0.18120E-02
  rms(prec ) = 0.25458E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0053
  0.9613  2.6577  2.3969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438765
  Ewald energy   TEWEN  =      -137.08612298
  -Hartree energ DENC   =        -0.42711288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71111533
  PAW double counting   =       367.81034367     -350.22778278
  entropy T*S    EENTRO =        -0.00642165
  eigenvalues    EBANDS =        18.40162718
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142053 eV

  energy without entropy =       -4.82499888  energy(sigma->0) =       -4.82820970


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




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


    POTLOK:  cpu time    0.0000: real time    0.0022
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0000: real time    0.0110
       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    0.0151

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.5218292E-06  (-0.3662760E-07)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443100 magnetization 

 Broyden mixing:
  rms(total) = 0.11114E-03    rms(broyden)= 0.11106E-03
  rms(prec ) = 0.19665E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0273
  1.0024  2.6622  2.3129  2.1315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438765
  Ewald energy   TEWEN  =      -137.08612298
  -Hartree energ DENC   =        -0.42728007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71048992
  PAW double counting   =       365.72573920     -348.14399424
  entropy T*S    EENTRO =        -0.00642361
  eigenvalues    EBANDS =        18.40198633
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142105 eV

  energy without entropy =       -4.82499744  energy(sigma->0) =       -4.82820925


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




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


    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    0.0154
       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    0.0190

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.4687982E-06  (-0.1059781E-08)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443120 magnetization 

 Broyden mixing:
  rms(total) = 0.85743E-04    rms(broyden)= 0.85718E-04
  rms(prec ) = 0.97988E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9190
  2.6313  2.6313  2.3613  0.9855  0.9855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438765
  Ewald energy   TEWEN  =      -137.08612298
  -Hartree energ DENC   =        -0.42720902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71059357
  PAW double counting   =       365.83574859     -348.25368042
  entropy T*S    EENTRO =        -0.00642377
  eigenvalues    EBANDS =        18.40169636
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142058 eV

  energy without entropy =       -4.82499681  energy(sigma->0) =       -4.82820870


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




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


    POTLOK:  cpu time    0.0000: real time    0.0022
    SETDIJ:  cpu time    0.0000: real time    0.0011
     EDDAV:  cpu time    0.0000: real time    0.0078
       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    0.0120

 eigenvalue-minimisations  :   276
 total energy-change (2. order) : 0.7514515E-07  (-0.5471800E-10)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443121 magnetization 

 Broyden mixing:
  rms(total) = 0.12993E-04    rms(broyden)= 0.12853E-04
  rms(prec ) = 0.13857E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0690
  0.9937  0.9937  2.7466  2.7466  2.5744  2.3588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438765
  Ewald energy   TEWEN  =      -137.08612298
  -Hartree energ DENC   =        -0.42722240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71060950
  PAW double counting   =       365.69261691     -348.11049950
  entropy T*S    EENTRO =        -0.00642378
  eigenvalues    EBANDS =        18.40167650
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142051 eV

  energy without entropy =       -4.82499673  energy(sigma->0) =       -4.82820862


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




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


    POTLOK:  cpu time    0.0156: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0097
       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    0.0312: real time    0.0133

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.2019692E-07  (-0.4184832E-11)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443119 magnetization 

 Broyden mixing:
  rms(total) = 0.20320E-05    rms(broyden)= 0.74127E-06
  rms(prec ) = 0.13253E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8808
  2.6505  2.6505  2.5738  2.3296  1.0047  1.0212  0.9351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438765
  Ewald energy   TEWEN  =      -137.08612298
  -Hartree energ DENC   =        -0.42722653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71060740
  PAW double counting   =       365.71226004     -348.13015476
  entropy T*S    EENTRO =        -0.00642376
  eigenvalues    EBANDS =        18.40169062
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142053 eV

  energy without entropy =       -4.82499677  energy(sigma->0) =       -4.82820865


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




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


    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    0.0073
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0000: real time    0.0103

 eigenvalue-minimisations  :   228
 total energy-change (2. order) : 0.2724789E-09  (-0.7068526E-13)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443119 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35438765
  Ewald energy   TEWEN  =      -137.08612298
  -Hartree energ DENC   =        -0.42722638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71060739
  PAW double counting   =       365.71152988     -348.12942404
  entropy T*S    EENTRO =        -0.00642376
  eigenvalues    EBANDS =        18.40168990
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142053 eV

  energy without entropy =       -4.82499676  energy(sigma->0) =       -4.82820865


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -79.7749



 E-fermi :  10.4667     XC(G=0): -11.2455     alpha+bet :-16.7747


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2363      2.00000
      2      21.6131      0.00000
      3      21.6133      0.00000
      4      21.6133      0.00000
      5      22.4749      0.00000
      6      22.4749      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7781      2.00000
      2      16.9400      0.00000
      3      20.2550      0.00000
      4      20.2551      0.00000
      5      23.7503      0.00000
      6      24.2670      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4093      2.00000
      2      11.6562      0.00000
      3      19.2768      0.00000
      4      19.2769      0.00000
      5      23.6043      0.00000
      6      23.9823      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1491      2.00000
      2       6.9603      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       3.3010      2.00000
      3      18.9979      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      -3.6254      2.00000
      2      18.3504      0.00000
      3      18.3505      0.00000
      4      20.0051      0.00000
      5      20.3017      0.00000
      6      24.6966      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.5605      2.00000
      2      13.6997      0.00000
      3      17.1542      0.00000
      4      18.8708      0.00000
      5      20.6572      0.00000
      6      23.3322      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.5975      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       2.2157      2.00000
      2       4.6496      2.00000
      3      15.8570      0.00000
      4      17.1000      0.00000
      5      19.8274      0.00000
      6      24.0068      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       1.1920      2.00000
      2       5.9445      2.00000
      3      14.9590      0.00000
      4      18.1938      0.00000
      5      21.0343      0.00000
      6      23.1952      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.3500      2.00000
      2      10.3712      1.82297
      3      14.8477      0.00000
      4      19.8624      0.00000
      5      23.0414      0.00000
      6      23.3295      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.0163      2.00000
      2      15.1774      0.00000
      3      15.8023      0.00000
      4      21.4663      0.00000
      5      23.6333      0.00000
      6      24.8644      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.8020      2.00000
      2      15.7003      0.00000
      3      15.7004      0.00000
      4      16.3704      0.00000
      5      17.1666      0.00000
      6      19.7022      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.1454      2.00000
      2      11.4483      0.00000
      3      13.7848      0.00000
      4      15.0263      0.00000
      5      17.5054      0.00000
      6      21.1165      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.3805      2.00000
      2       7.0893      2.00000
      3      11.7285      0.00000
      4      15.1520      0.00000
      5      17.7503      0.00000
      6      25.1917      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       3.4003      2.00000
      2       5.7901      2.00000
      3      10.4828      0.81919
      4      16.0655      0.00000
      5      18.7750      0.00000
      6      27.1856      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.6011      2.00000
      2       9.5137      2.00000
      3      10.4789      0.86313
      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       1.1996      2.00000
      2      10.5684      0.15005
      3      14.0927      0.00000
      4      14.0928      0.00000
      5      15.3578      0.00000
      6      17.8174      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.4071      2.00000
      2       8.1517      2.00000
      3      10.3765      1.79791
      4      13.9564      0.00000
      5      16.3087      0.00000
      6      20.0661      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       6.0680      2.00000
      2       6.3091      2.00000
      3       7.2208      2.00000
      4      14.6195      0.00000
      5      17.1746      0.00000
      6      24.7813      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       4.9159      2.00000
      2       5.8186      2.00000
      3      13.5555      0.00000
      4      13.5556      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      -1.1983      2.00000
      2      12.3619      0.00000
      3      13.1606      0.00000
      4      17.1771      0.00000
      5      21.5722      0.00000
      6      22.5811      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.0482      2.00000
      2       8.0856      2.00000
      3      12.6602      0.00000
      4      14.9586      0.00000
      5      21.8412      0.00000
      6      24.1084      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       3.8892      2.00000
      2       4.4455      2.00000
      3      13.0589      0.00000
      4      13.7330      0.00000
      5      22.0775      0.00000
      6      23.2876      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.7924      2.00000
      2      10.6557      0.00752
      3      10.9118      0.00000
      4      11.8354      0.00000
      5      19.9093      0.00000
      6      21.1473      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       4.5646      2.00000
      2       6.9220      2.00000
      3       9.3350      2.00000
      4      11.6577      0.00000
      5      20.8867      0.00000
      6      25.0020      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       3.5575      2.00000
      2       7.7944      2.00000
      3       8.7720      2.00000
      4      12.8853      0.00000
      5      22.0805      0.00000
      6      26.0697      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       8.7829      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  25.046   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
  5.408  -2.263  -0.000   0.000  -0.000   0.000   0.000   0.000
 -2.263   1.354   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.682  -0.000   0.000  -0.693   0.000  -0.000
  0.000   0.000  -0.000   2.682   0.000   0.000  -0.693   0.000
  0.000   0.000   0.000  -0.000   2.682  -0.000   0.000  -0.693
  0.000   0.000  -0.693   0.000  -0.000   0.193  -0.000  -0.000
  0.000   0.000   0.000  -0.693   0.000  -0.000   0.193  -0.000
  0.000   0.000  -0.000   0.000  -0.693  -0.000  -0.000   0.193


------------------------ 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    0.0154
    FORCOR:  cpu time    0.0000: real time    0.0020
    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     0.14241     0.14241     0.14241    -0.00000    -0.00000    -0.00000
  E(xc)     -12.74115   -12.74115   -12.74115    -0.00000    -0.00000    -0.00000
  Local      -4.91495    -4.91495    -4.91495     0.00004     0.00004     0.00004
  n-local    38.89399    36.71128    39.39729    -0.77019     0.72185     1.03652
  augment    -6.22410    -6.22410    -6.22410    -0.00004    -0.00004    -0.00004
  Kinetic    21.37955    41.12768    23.73156     9.67699    -8.80840   -17.07554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00168     0.00168     0.00168     0.00000    -0.00000     0.00000
  in kB       0.18798     0.18798     0.18798     0.00000    -0.00000     0.00000
  external pressure =        0.19 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
     1.926410540  1.926410540  0.000000000     0.259550075  0.259550075 -0.259550075
     0.000000000  1.926410540  1.926410540    -0.259550075  0.259550075  0.259550075
     1.926410540  0.000000000  1.926410540     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
 -----------------------------------------------------------------------------------------------
   -.480E-12 -.479E-12 -.678E-15   -.492E-15 0.806E-16 0.467E-16   0.000E+00 0.155E-24 0.000E+00   0.678E-18 0.334E-16 0.888E-16
 -----------------------------------------------------------------------------------------------
   -.480E-12 -.479E-12 -.678E-15   -.492E-15 0.806E-16 0.467E-16   0.000E+00 0.155E-24 0.000E+00   0.678E-18 0.334E-16 0.888E-16


 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  =        -4.83142053 eV

  energy  without entropy=       -4.82499676  energy(sigma->0) =       -4.82820865



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


    POTLOK:  cpu time    0.0000: real time    0.0028


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.913E-60   g(Stress)= 0.815E-07

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.0156: real time    0.0078
    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    0.0007
     LOOP+:  cpu time    0.2188: real time    0.2223


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


    POTLOK:  cpu time    0.0000: real time    0.0020
    SETDIJ:  cpu time    0.0156: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0146
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0000: real time    0.0009
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0312: real time    0.0190

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.8091854E-07  (-0.2535623E-07)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443166 magnetization 

 Broyden mixing:
  rms(total) = 0.47594E-04    rms(broyden)= 0.47548E-04
  rms(prec ) = 0.14333E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35427334
  Ewald energy   TEWEN  =      -137.08390418
  -Hartree energ DENC   =        -0.42721952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71073294
  PAW double counting   =       365.71137995     -348.12927415
  entropy T*S    EENTRO =        -0.00642642
  eigenvalues    EBANDS =        18.39970674
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142061 eV

  energy without entropy =       -4.82499419  energy(sigma->0) =       -4.82820740


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




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


    POTLOK:  cpu time    0.0000: real time    0.0025
    SETDIJ:  cpu time    0.0000: real time    0.0014
     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    0.0177

 eigenvalue-minimisations  :   342
 total energy-change (2. order) :-0.3129117E-08  (-0.1143139E-09)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443158 magnetization 

 Broyden mixing:
  rms(total) = 0.25822E-04    rms(broyden)= 0.25752E-04
  rms(prec ) = 0.84246E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1193
  2.1193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35427334
  Ewald energy   TEWEN  =      -137.08390418
  -Hartree energ DENC   =        -0.42725023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71073956
  PAW double counting   =       365.69214873     -348.11004198
  entropy T*S    EENTRO =        -0.00642634
  eigenvalues    EBANDS =        18.39974304
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142061 eV

  energy without entropy =       -4.82499427  energy(sigma->0) =       -4.82820744


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0000: real time    0.0099
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0005
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0000: real time    0.0134

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.1344631E-07  (-0.1742627E-09)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443144 magnetization 

 Broyden mixing:
  rms(total) = 0.82986E-05    rms(broyden)= 0.80801E-05
  rms(prec ) = 0.83004E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3241
  2.0434  0.6049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35427334
  Ewald energy   TEWEN  =      -137.08390418
  -Hartree energ DENC   =        -0.42729351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71074998
  PAW double counting   =       365.66919143     -348.08708110
  entropy T*S    EENTRO =        -0.00642622
  eigenvalues    EBANDS =        18.39979305
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142060 eV

  energy without entropy =       -4.82499438  energy(sigma->0) =       -4.82820749


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




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


    POTLOK:  cpu time    0.0000: real time    0.0018
    SETDIJ:  cpu time    0.0156: real time    0.0013
     EDDAV:  cpu time    0.0000: real time    0.0063
       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    0.0103

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.1696833E-08  (-0.2232925E-11)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443144 magnetization 

 Broyden mixing:
  rms(total) = 0.66884E-05    rms(broyden)= 0.64154E-05
  rms(prec ) = 0.66227E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5718
  4.3451  0.9444  2.4258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35427334
  Ewald energy   TEWEN  =      -137.08390418
  -Hartree energ DENC   =        -0.42729332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71075034
  PAW double counting   =       365.67247803     -348.09036667
  entropy T*S    EENTRO =        -0.00642622
  eigenvalues    EBANDS =        18.39979219
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142060 eV

  energy without entropy =       -4.82499438  energy(sigma->0) =       -4.82820749


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




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


    POTLOK:  cpu time    0.0156: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0014
     EDDAV:  cpu time    0.0000: real time    0.0069
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0005
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0109

 eigenvalue-minimisations  :   228
 total energy-change (2. order) : 0.3348475E-08  (-0.2306948E-12)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443143 magnetization 

 Broyden mixing:
  rms(total) = 0.36609E-05    rms(broyden)= 0.31345E-05
  rms(prec ) = 0.31890E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7359
  2.6111  2.4075  1.0487  0.8764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35427334
  Ewald energy   TEWEN  =      -137.08390418
  -Hartree energ DENC   =        -0.42729398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71075128
  PAW double counting   =       365.68530732     -348.10319275
  entropy T*S    EENTRO =        -0.00642622
  eigenvalues    EBANDS =        18.39979058
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142059 eV

  energy without entropy =       -4.82499437  energy(sigma->0) =       -4.82820748


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




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


    POTLOK:  cpu time    0.0000: real time    0.0018
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0000: real time    0.0061
       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    0.0098

 eigenvalue-minimisations  :   186
 total energy-change (2. order) :-0.1030401E-08  (-0.1586947E-13)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443143 magnetization 

 Broyden mixing:
  rms(total) = 0.18937E-05    rms(broyden)= 0.95168E-07
  rms(prec ) = 0.12302E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5184
  2.6111  2.3961  1.0373  0.9014  0.6461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35427334
  Ewald energy   TEWEN  =      -137.08390418
  -Hartree energ DENC   =        -0.42729382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71075103
  PAW double counting   =       365.68127836     -348.09916476
  entropy T*S    EENTRO =        -0.00642622
  eigenvalues    EBANDS =        18.39979115
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142059 eV

  energy without entropy =       -4.82499437  energy(sigma->0) =       -4.82820748


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




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


    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    0.0060
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0090

 eigenvalue-minimisations  :   198
 total energy-change (2. order) : 0.6480150E-10  (-0.7592286E-14)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443143 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35427334
  Ewald energy   TEWEN  =      -137.08390418
  -Hartree energ DENC   =        -0.42729379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71075103
  PAW double counting   =       365.68130199     -348.09918840
  entropy T*S    EENTRO =        -0.00642622
  eigenvalues    EBANDS =        18.39979112
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142059 eV

  energy without entropy =       -4.82499437  energy(sigma->0) =       -4.82820748


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -79.7756



 E-fermi :  10.4660     XC(G=0): -11.2453     alpha+bet :-16.7739


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2365      2.00000
      2      21.6119      0.00000
      3      21.6120      0.00000
      4      21.6120      0.00000
      5      22.4741      0.00000
      6      22.4741      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7783      2.00000
      2      16.9391      0.00000
      3      20.2540      0.00000
      4      20.2541      0.00000
      5      23.7492      0.00000
      6      24.2659      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4095      2.00000
      2      11.6555      0.00000
      3      19.2757      0.00000
      4      19.2759      0.00000
      5      23.6033      0.00000
      6      23.9813      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1495      2.00000
      2       6.9597      2.00000
      3      18.9607      0.00000
      4      18.9609      0.00000
      5      22.1189      0.00000
      6      22.1196      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.6880      2.00000
      2       3.3007      2.00000
      3      18.9968      0.00000
      4      18.9969      0.00000
      5      21.3148      0.00000
      6      21.3155      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6256      2.00000
      2      18.3494      0.00000
      3      18.3496      0.00000
      4      20.0043      0.00000
      5      20.3004      0.00000
      6      24.6957      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.5608      2.00000
      2      13.6989      0.00000
      3      17.1533      0.00000
      4      18.8697      0.00000
      5      20.6563      0.00000
      6      23.3313      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.5978      2.00000
      2       8.8191      2.00000
      3      16.7380      0.00000
      4      17.3708      0.00000
      5      19.6095      0.00000
      6      25.5728      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       2.2152      2.00000
      2       4.6492      2.00000
      3      15.8561      0.00000
      4      17.0991      0.00000
      5      19.8266      0.00000
      6      24.0058      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       1.1916      2.00000
      2       5.9440      2.00000
      3      14.9582      0.00000
      4      18.1928      0.00000
      5      21.0334      0.00000
      6      23.1943      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.3503      2.00000
      2      10.3706      1.82280
      3      14.8469      0.00000
      4      19.8613      0.00000
      5      23.0404      0.00000
      6      23.3286      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.0165      2.00000
      2      15.1767      0.00000
      3      15.8014      0.00000
      4      21.4651      0.00000
      5      23.6324      0.00000
      6      24.8633      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.8023      2.00000
      2      15.6995      0.00000
      3      15.6996      0.00000
      4      16.3694      0.00000
      5      17.1659      0.00000
      6      19.7014      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.1457      2.00000
      2      11.4476      0.00000
      3      13.7840      0.00000
      4      15.0255      0.00000
      5      17.5047      0.00000
      6      21.1155      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.3801      2.00000
      2       7.0887      2.00000
      3      11.7278      0.00000
      4      15.1511      0.00000
      5      17.7495      0.00000
      6      25.1906      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       3.3998      2.00000
      2       5.7896      2.00000
      3      10.4821      0.81930
      4      16.0646      0.00000
      5      18.7742      0.00000
      6      27.1845      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.6007      2.00000
      2       9.5131      2.00000
      3      10.4781      0.86392
      4      17.7250      0.00000
      5      20.6040      0.00000
      6      26.6603      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.1992      2.00000
      2      10.5677      0.15021
      3      14.0919      0.00000
      4      14.0920      0.00000
      5      15.3572      0.00000
      6      17.8164      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.4066      2.00000
      2       8.1510      2.00000
      3      10.3759      1.79757
      4      13.9556      0.00000
      5      16.3080      0.00000
      6      20.0651      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       6.0676      2.00000
      2       6.3084      2.00000
      3       7.2203      2.00000
      4      14.6187      0.00000
      5      17.1738      0.00000
      6      24.7802      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       4.9155      2.00000
      2       5.8179      2.00000
      3      13.5547      0.00000
      4      13.5548      0.00000
      5      14.7525      0.00000
      6      17.2436      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.1986      2.00000
      2      12.3613      0.00000
      3      13.1597      0.00000
      4      17.1761      0.00000
      5      21.5713      0.00000
      6      22.5801      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.0479      2.00000
      2       8.0850      2.00000
      3      12.6594      0.00000
      4      14.9579      0.00000
      5      21.8402      0.00000
      6      24.1074      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       3.8887      2.00000
      2       4.4451      2.00000
      3      13.0580      0.00000
      4      13.7323      0.00000
      5      22.0765      0.00000
      6      23.2866      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.7920      2.00000
      2      10.6551      0.00749
      3      10.9109      0.00000
      4      11.8347      0.00000
      5      19.9084      0.00000
      6      21.1462      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       4.5641      2.00000
      2       6.9215      2.00000
      3       9.3343      2.00000
      4      11.6571      0.00000
      5      20.8857      0.00000
      6      25.0009      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       3.5571      2.00000
      2       7.7939      2.00000
      3       8.7713      2.00000
      4      12.8845      0.00000
      5      22.0795      0.00000
      6      26.0687      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       5.4913      2.00000
      2       6.3872      2.00000
      3      10.0836      2.00000
      4      11.0587      0.00000
      5      19.3367      0.00000
      6      20.6536      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       7.2187      2.00000
      2       7.2188      2.00000
      3       7.6392      2.00000
      4       8.7824      2.00000
      5      24.8637      0.00000
      6      25.5305      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
  5.407  -2.263  -0.000   0.000   0.000   0.000   0.000  -0.000
 -2.263   1.353   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   2.682   0.000   0.000  -0.693   0.000  -0.000
  0.000  -0.000   0.000   2.682  -0.000   0.000  -0.693   0.000
  0.000   0.000   0.000   0.000   2.682   0.000  -0.000  -0.693
  0.000   0.000  -0.693   0.000   0.000   0.193   0.000  -0.000
  0.000   0.000  -0.000  -0.693   0.000   0.000   0.193   0.000
  0.000   0.000  -0.000   0.000  -0.693  -0.000  -0.000   0.193


------------------------ 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    0.0156: real time    0.0012
    STRESS:  cpu time    0.0000: real time    0.0116
    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     2.35427     2.35427     2.35427
  Ewald     -45.69464   -45.69464   -45.69464    -0.00000    -0.00000     0.00000
  Hartree     0.14243     0.14243     0.14243    -0.00000    -0.00000    -0.00000
  E(xc)     -12.74100   -12.74100   -12.74100    -0.00000    -0.00000    -0.00000
  Local      -4.91537    -4.91538    -4.91537     0.00004     0.00004     0.00004
  n-local    38.89402    36.71143    39.39728    -0.77003     0.72172     1.03623
  augment    -6.22416    -6.22416    -6.22416    -0.00004    -0.00004    -0.00004
  Kinetic    21.37891    41.12684    23.73091     9.67652    -8.80795   -17.07474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00133     0.00133     0.00133     0.00000     0.00000     0.00000
  in kB       0.14896     0.14896     0.14896     0.00000     0.00000     0.00000
  external pressure =        0.15 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
     1.926441720  1.926441720 -0.000000000     0.259545874  0.259545874 -0.259545874
     0.000000000  1.926441720  1.926441720    -0.259545874  0.259545874  0.259545874
     1.926441720  0.000000000  1.926441720     0.259545874 -0.259545874  0.259545874

  length of vectors
     2.724400008  2.724400008  2.724400008     0.449546641  0.449546641  0.449546641


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.482E-12 -.482E-12 -.816E-15   -.275E-15 0.276E-15 0.832E-17   0.404E-26 0.323E-26 0.323E-26   -.342E-16 -.176E-17 -.653E-16
 -----------------------------------------------------------------------------------------------
   -.482E-12 -.482E-12 -.816E-15   -.275E-15 0.276E-15 0.832E-17   0.404E-26 0.323E-26 0.323E-26   -.342E-16 -.176E-17 -.653E-16


 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  =        -4.83142059 eV

  energy  without entropy=       -4.82499437  energy(sigma->0) =       -4.82820748

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.6679412E-07-0.668E-07
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.2218792E-02 0.222E-02


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


    POTLOK:  cpu time    0.0156: real time    0.0029


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.178E-59   g(Stress)= 0.512E-07

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.8187
 eigenvalue spectrum of G is  4.8187


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


    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    0.0003
    ORTHCH:  cpu time    0.0000: real time    0.0007
     LOOP+:  cpu time    0.1250: real time    0.1168


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


    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    0.0105
       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    0.0144

 eigenvalue-minimisations  :   378
 total energy-change (2. order) :-0.2008567E-06  (-0.3696955E-06)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443320 magnetization 

 Broyden mixing:
  rms(total) = 0.18074E-03    rms(broyden)= 0.18070E-03
  rms(prec ) = 0.54709E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35383686
  Ewald energy   TEWEN  =      -137.07543200
  -Hartree energ DENC   =        -0.42726735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71123063
  PAW double counting   =       365.68124844     -348.09913487
  entropy T*S    EENTRO =        -0.00643637
  eigenvalues    EBANDS =        18.39221854
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142079 eV

  energy without entropy =       -4.82498442  energy(sigma->0) =       -4.82820261


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




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


    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    0.0097
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0005
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0132

 eigenvalue-minimisations  :   366
 total energy-change (2. order) : 0.1658248E-07  (-0.1710593E-08)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443292 magnetization 

 Broyden mixing:
  rms(total) = 0.98295E-04    rms(broyden)= 0.98275E-04
  rms(prec ) = 0.32173E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1286
  2.1286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35383686
  Ewald energy   TEWEN  =      -137.07543200
  -Hartree energ DENC   =        -0.42738471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71125590
  PAW double counting   =       365.60839397     -348.02627680
  entropy T*S    EENTRO =        -0.00643605
  eigenvalues    EBANDS =        18.39235727
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142078 eV

  energy without entropy =       -4.82498472  energy(sigma->0) =       -4.82820275


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0014
     EDDAV:  cpu time    0.0000: 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    0.0000: real time    0.0145

 eigenvalue-minimisations  :   390
 total energy-change (2. order) : 0.6716550E-07  (-0.2572666E-08)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443235 magnetization 

 Broyden mixing:
  rms(total) = 0.34477E-04    rms(broyden)= 0.34425E-04
  rms(prec ) = 0.35048E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2722
  2.0515  0.4930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35383686
  Ewald energy   TEWEN  =      -137.07543200
  -Hartree energ DENC   =        -0.42755031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71129568
  PAW double counting   =       365.52102198     -347.93889121
  entropy T*S    EENTRO =        -0.00643560
  eigenvalues    EBANDS =        18.39254868
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142071 eV

  energy without entropy =       -4.82498511  energy(sigma->0) =       -4.82820291


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




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


    POTLOK:  cpu time    0.0000: real time    0.0018
    SETDIJ:  cpu time    0.0156: real time    0.0010
     EDDAV:  cpu time    0.0000: real time    0.0063
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0092

 eigenvalue-minimisations  :   186
 total energy-change (2. order) : 0.9587779E-09  (-0.4196604E-11)
 number of electron       4.0000004 magnetization 
 augmentation part       -0.2443235 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.35383686
  Ewald energy   TEWEN  =      -137.07543200
  -Hartree energ DENC   =        -0.42754976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.71129646
  PAW double counting   =       365.53126249     -347.94912892
  entropy T*S    EENTRO =        -0.00643560
  eigenvalues    EBANDS =        18.39254611
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83142071 eV

  energy without entropy =       -4.82498511  energy(sigma->0) =       -4.82820291


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -79.7781



 E-fermi :  10.4634     XC(G=0): -11.2445     alpha+bet :-16.7708


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2373      2.00000
      2      21.6071      0.00000
      3      21.6073      0.00000
      4      21.6073      0.00000
      5      22.4709      0.00000
      6      22.4709      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7791      2.00000
      2      16.9358      0.00000
      3      20.2500      0.00000
      4      20.2501      0.00000
      5      23.7451      0.00000
      6      24.2619      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4105      2.00000
      2      11.6529      0.00000
      3      19.2719      0.00000
      4      19.2720      0.00000
      5      23.5991      0.00000
      6      23.9775      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.1507      2.00000
      2       6.9577      2.00000
      3      18.9567      0.00000
      4      18.9569      0.00000
      5      22.1156      0.00000
      6      22.1163      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.6860      2.00000
      2       3.2994      2.00000
      3      18.9926      0.00000
      4      18.9927      0.00000
      5      21.3118      0.00000
      6      21.3125      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6265      2.00000
      2      18.3458      0.00000
      3      18.3460      0.00000
      4      20.0015      0.00000
      5      20.2957      0.00000
      6      24.6922      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.5617      2.00000
      2      13.6960      0.00000
      3      17.1499      0.00000
      4      18.8657      0.00000
      5      20.6531      0.00000
      6      23.3276      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.5990      2.00000
      2       8.8168      2.00000
      3      16.7346      0.00000
      4      17.3669      0.00000
      5      19.6066      0.00000
      6      25.5688      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       2.2136      2.00000
      2       4.6474      2.00000
      3      15.8527      0.00000
      4      17.0956      0.00000
      5      19.8234      0.00000
      6      24.0021      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       1.1902      2.00000
      2       5.9421      2.00000
      3      14.9549      0.00000
      4      18.1890      0.00000
      5      21.0300      0.00000
      6      23.1907      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.3514      2.00000
      2      10.3681      1.82215
      3      14.8437      0.00000
      4      19.8571      0.00000
      5      23.0367      0.00000
      6      23.3252      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.0174      2.00000
      2      15.1739      0.00000
      3      15.7980      0.00000
      4      21.4603      0.00000
      5      23.6291      0.00000
      6      24.8589      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.8033      2.00000
      2      15.6962      0.00000
      3      15.6963      0.00000
      4      16.3655      0.00000
      5      17.1635      0.00000
      6      19.6980      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.1469      2.00000
      2      11.4450      0.00000
      3      13.7809      0.00000
      4      15.0223      0.00000
      5      17.5019      0.00000
      6      21.1117      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.3785      2.00000
      2       7.0866      2.00000
      3      11.7250      0.00000
      4      15.1479      0.00000
      5      17.7465      0.00000
      6      25.1863      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       3.3981      2.00000
      2       5.7878      2.00000
      3      10.4795      0.81971
      4      16.0612      0.00000
      5      18.7710      0.00000
      6      27.1803      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.5994      2.00000
      2       9.5110      2.00000
      3      10.4753      0.86691
      4      17.7213      0.00000
      5      20.6006      0.00000
      6      26.6559      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.1978      2.00000
      2      10.5650      0.15082
      3      14.0888      0.00000
      4      14.0889      0.00000
      5      15.3550      0.00000
      6      17.8128      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.4050      2.00000
      2       8.1485      2.00000
      3      10.3735      1.79625
      4      13.9525      0.00000
      5      16.3052      0.00000
      6      20.0614      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       6.0659      2.00000
      2       6.3059      2.00000
      3       7.2183      2.00000
      4      14.6155      0.00000
      5      17.1709      0.00000
      6      24.7760      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       4.9139      2.00000
      2       5.8155      2.00000
      3      13.5517      0.00000
      4      13.5518      0.00000
      5      14.7503      0.00000
      6      17.2400      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.1997      2.00000
      2      12.3588      0.00000
      3      13.1565      0.00000
      4      17.1727      0.00000
      5      21.5679      0.00000
      6      22.5761      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.0465      2.00000
      2       8.0829      2.00000
      3      12.6565      0.00000
      4      14.9548      0.00000
      5      21.8365      0.00000
      6      24.1034      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       3.8866      2.00000
      2       4.4437      2.00000
      3      13.0548      0.00000
      4      13.7297      0.00000
      5      22.0726      0.00000
      6      23.2830      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.7905      2.00000
      2      10.6528      0.00739
      3      10.9078      0.00000
      4      11.8324      0.00000
      5      19.9052      0.00000
      6      21.1422      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       4.5623      2.00000
      2       6.9194      2.00000
      3       9.3318      2.00000
      4      11.6545      0.00000
      5      20.8821      0.00000
      6      24.9966      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       3.5553      2.00000
      2       7.7920      2.00000
      3       8.7686      2.00000
      4      12.8818      0.00000
      5      22.0757      0.00000
      6      26.0647      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       5.4897      2.00000
      2       6.3846      2.00000
      3      10.0814      2.00000
      4      11.0560      0.00000
      5      19.3336      0.00000
      6      20.6496      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       7.2169      2.00000
      2       7.2169      2.00000
      3       7.6359      2.00000
      4       8.7806      2.00000
      5      24.8591      0.00000
      6      25.5266      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
  5.406  -2.262   0.000   0.000   0.000  -0.000   0.000  -0.000
 -2.262   1.353   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.682   0.000  -0.000  -0.693   0.000  -0.000
  0.000   0.000   0.000   2.682   0.000  -0.000  -0.693  -0.000
 -0.000   0.000   0.000  -0.000   2.682  -0.000   0.000  -0.693
 -0.000   0.000  -0.693  -0.000   0.000   0.193   0.000  -0.000
  0.000   0.000   0.000  -0.693  -0.000   0.000   0.193   0.000
 -0.000  -0.000  -0.000  -0.000  -0.693   0.000  -0.000   0.193


------------------------ 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    0.0000: real time    0.0117
    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     2.35384     2.35384     2.35384
  Ewald     -45.69181   -45.69181   -45.69181    -0.00000    -0.00000    -0.00000
  Hartree     0.14252     0.14252     0.14252    -0.00000    -0.00000    -0.00000
  E(xc)     -12.74040   -12.74040   -12.74040    -0.00000    -0.00000    -0.00000
  Local      -4.91700    -4.91700    -4.91700     0.00004     0.00004     0.00004
  n-local    38.89415    36.71201    39.39722    -0.76940     0.72121     1.03512
  augment    -6.22442    -6.22442    -6.22442    -0.00004    -0.00004    -0.00004
  Kinetic    21.37644    41.12363    23.72842     9.67472    -8.80620   -17.07166
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00002     0.00002     0.00002     0.00000     0.00000     0.00000
  in kB       0.00180     0.00180     0.00180     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
     1.926560787  1.926560787 -0.000000000     0.259529833  0.259529833 -0.259529833
     0.000000000  1.926560787  1.926560787    -0.259529833  0.259529833  0.259529833
     1.926560787  0.000000000  1.926560787     0.259529833 -0.259529833  0.259529833

  length of vectors
     2.724568394  2.724568394  2.724568394     0.449518857  0.449518857  0.449518857


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.479E-12 -.482E-12 -.110E-14   0.145E-15 -.455E-15 0.179E-16   0.129E-25 -.122E-25 -.129E-25   -.183E-15 -.118E-15 0.125E-16
 -----------------------------------------------------------------------------------------------
   -.479E-12 -.482E-12 -.110E-14   0.145E-15 -.455E-15 0.179E-16   0.129E-25 -.122E-25 -.129E-25   -.183E-15 -.118E-15 0.125E-16


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19266      0.19266     -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  =        -4.83142071 eV

  energy  without entropy=       -4.82498511  energy(sigma->0) =       -4.82820291

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1162148E-06-0.116E-06
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.8472184E-02 0.847E-02


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


    POTLOK:  cpu time    0.0000: real time    0.0028


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.192E-60   g(Stress)= 0.751E-11

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.8778
 eigenvalue spectrum of G is  4.8778


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    0.0781: real time    0.0774
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    30823. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        239. kBytes
   fftplans  :        146. kBytes
   grid      :        246. kBytes
   one-center:          3. kBytes
   wavefun   :        189. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.297
                            User time (sec):        0.891
                          System time (sec):        0.406
                         Elapsed time (sec):        0.731
  
                   Maximum memory used (kb):       23848.
                   Average memory used (kb):           0.
  
                          Minor page faults:         7233
                          Major page faults:            0
                 Voluntary context switches:            0
