 vasp.6.6.1 17Jul2026 (build Oct 13 2026 06:15:48) complex                      
  
 executed on             LinuxIFC date 2026.10.30  22:23:32
 running    1 mpi-ranks, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   SYSTEM = si-response
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = 8
   NSW = 1
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   LORBIT = 11
   NBANDS = 16
   LH5 = .TRUE.
   LEPSILON = .TRUE.
   LRPA = .FALSE.
   NPAR = 1

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =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=    0.0004 (will be added to EATOM!!)
 
 
 POSCAR: Si
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.37   2 2.37   2 2.37   2 2.37
   2  0.250  0.250  0.250-   1 2.37   1 2.37   1 2.37   1 2.37
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      40.8927

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.250000000  0.250000000  0.250000000

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

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

 
 
 KPOINTS: Small response tutorial mesh; not a conv

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.045712815  0.045712815  0.045712815     0.250000000  0.000000000  0.000000000
     0.045712815 -0.045712815  0.045712815     0.000000000  0.250000000 -0.000000000
     0.045712815  0.045712815 -0.045712815    -0.000000000 -0.000000000  0.250000000

  Length of vectors
     0.079176919  0.079176919  0.079176919

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.250000  0.250000  0.000000      6.000000
  0.500000  0.250000  0.000000     24.000000
 -0.250000  0.250000  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
 -0.250000  0.500000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.045713  0.045713  0.045713      8.000000
 -0.091426  0.091426  0.091426      4.000000
  0.000000  0.000000  0.091426      6.000000
 -0.045713  0.045713  0.137138     24.000000
  0.091426 -0.091426  0.000000     12.000000
  0.000000  0.000000  0.182851      3.000000
  0.182851 -0.091426  0.000000      6.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     64 k-points in 1st BZ
 the following     64 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.01562500   1 t-inv F
  0.250000  0.000000  0.000000    0.01562500   2 t-inv F
  0.500000  0.000000  0.000000    0.01562500   3 t-inv F
  0.250000  0.250000  0.000000    0.01562500   4 t-inv F
  0.500000  0.250000  0.000000    0.01562500   5 t-inv F
 -0.250000  0.250000  0.000000    0.01562500   6 t-inv F
  0.500000  0.500000  0.000000    0.01562500   7 t-inv F
 -0.250000  0.500000  0.250000    0.01562500   8 t-inv F
  0.000000  0.250000  0.000000    0.01562500   2 t-inv F
  0.000000  0.000000  0.250000    0.01562500   2 t-inv F
 -0.250000 -0.250000 -0.250000    0.01562500   2 t-inv F
 -0.250000 -0.000000 -0.000000    0.01562500   2 t-inv F
 -0.000000 -0.250000 -0.000000    0.01562500   2 t-inv F
 -0.000000 -0.000000 -0.250000    0.01562500   2 t-inv F
  0.250000  0.250000  0.250000    0.01562500   2 t-inv F
  0.000000  0.500000  0.000000    0.01562500   3 t-inv F
  0.000000  0.000000  0.500000    0.01562500   3 t-inv F
 -0.500000 -0.500000 -0.500000    0.01562500   3 t-inv F
  0.000000  0.250000  0.250000    0.01562500   4 t-inv F
  0.250000  0.000000  0.250000    0.01562500   4 t-inv F
 -0.250000 -0.250000  0.000000    0.01562500   4 t-inv F
 -0.250000  0.000000 -0.250000    0.01562500   4 t-inv F
  0.000000 -0.250000 -0.250000    0.01562500   4 t-inv F
  0.000000  0.500000  0.250000    0.01562500   5 t-inv F
  0.250000  0.000000  0.500000    0.01562500   5 t-inv F
 -0.250000 -0.250000  0.250000    0.01562500   5 t-inv F
 -0.500000 -0.250000 -0.500000    0.01562500   5 t-inv F
  0.250000  0.500000 -0.000000    0.01562500   5 t-inv F
  0.250000 -0.250000 -0.250000    0.01562500   5 t-inv F
 -0.500000 -0.500000 -0.250000    0.01562500   5 t-inv F
 -0.000000  0.250000  0.500000    0.01562500   5 t-inv F
 -0.250000  0.250000 -0.250000    0.01562500   5 t-inv F
 -0.250000 -0.500000 -0.500000    0.01562500   5 t-inv F
  0.500000 -0.000000  0.250000    0.01562500   5 t-inv F
 -0.500000 -0.250000 -0.000000    0.01562500   5 t-inv F
 -0.000000 -0.500000 -0.250000    0.01562500   5 t-inv F
 -0.250000 -0.000000 -0.500000    0.01562500   5 t-inv F
  0.250000  0.250000 -0.250000    0.01562500   5 t-inv F
  0.500000  0.250000  0.500000    0.01562500   5 t-inv F
 -0.250000 -0.500000  0.000000    0.01562500   5 t-inv F
 -0.250000  0.250000  0.250000    0.01562500   5 t-inv F
  0.500000  0.500000  0.250000    0.01562500   5 t-inv F
  0.000000 -0.250000 -0.500000    0.01562500   5 t-inv F
  0.250000 -0.250000  0.250000    0.01562500   5 t-inv F
  0.250000  0.500000  0.500000    0.01562500   5 t-inv F
 -0.500000  0.000000 -0.250000    0.01562500   5 t-inv F
  0.000000 -0.250000  0.250000    0.01562500   6 t-inv F
  0.250000  0.000000 -0.250000    0.01562500   6 t-inv F
 -0.250000 -0.250000 -0.500000    0.01562500   6 t-inv F
  0.250000  0.500000  0.250000    0.01562500   6 t-inv F
  0.250000 -0.250000 -0.000000    0.01562500   6 t-inv F
 -0.500000 -0.250000 -0.250000    0.01562500   6 t-inv F
  0.250000  0.250000  0.500000    0.01562500   6 t-inv F
 -0.000000  0.250000 -0.250000    0.01562500   6 t-inv F
 -0.250000 -0.500000 -0.250000    0.01562500   6 t-inv F
  0.500000  0.250000  0.250000    0.01562500   6 t-inv F
 -0.250000 -0.000000  0.250000    0.01562500   6 t-inv F
  0.000000  0.500000  0.500000    0.01562500   7 t-inv F
  0.500000  0.000000  0.500000    0.01562500   7 t-inv F
  0.250000 -0.250000  0.500000    0.01562500   8 t-inv F
  0.500000  0.250000 -0.250000    0.01562500   8 t-inv F
 -0.500000 -0.250000 -0.750000    0.01562500   8 t-inv F
  0.250000 -0.500000 -0.250000    0.01562500   8 t-inv F
 -0.250000  0.250000 -0.500000    0.01562500   8 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22273
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.90, 12.90, 12.90 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.79, 25.79, 25.79 a.u.

 SYSTEM =  si-response                             
 POSCAR =  Si                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   7.39  7.39  7.39*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      1    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      8    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.342E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  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 =       8.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   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 =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.45       137.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950363  1.795925 12.288640  0.903190
  Thomas-Fermi vector in A             =   2.078733
 
 Write flags
   LH5          =      T    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   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
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     T    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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 linear response using symmetry
 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           12
 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  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 
 k-points in units of 2pi/SCALE and weight: Small response tutorial mesh; not a conv
   0.00000000  0.00000000  0.00000000       0.016
  -0.04571282  0.04571282  0.04571282       0.125
  -0.09142563  0.09142563  0.09142563       0.062
   0.00000000  0.00000000  0.09142563       0.094
  -0.04571282  0.04571282  0.13713845       0.375
   0.09142563 -0.09142563  0.00000000       0.188
   0.00000000  0.00000000  0.18285126       0.047
   0.18285126 -0.09142563  0.00000000       0.094
 
 k-points in reciprocal lattice and weights: Small response tutorial mesh; not a conv
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.062
   0.25000000  0.25000000  0.00000000       0.094
   0.50000000  0.25000000  0.00000000       0.375
  -0.25000000  0.25000000  0.00000000       0.188
   0.50000000  0.50000000  0.00000000       0.047
  -0.25000000  0.50000000  0.25000000       0.094
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.36723148  1.36723148  1.36723148
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1243
 k-point     2 :   0.2500 0.0000 0.0000  plane waves:    1203
 k-point     3 :   0.5000 0.0000 0.0000  plane waves:    1194
 k-point     4 :   0.2500 0.2500 0.0000  plane waves:    1198
 k-point     5 :   0.5000 0.2500 0.0000  plane waves:    1197
 k-point     6 :  -0.2500 0.2500 0.0000  plane waves:    1195
 k-point     7 :   0.5000 0.5000 0.0000  plane waves:    1186
 k-point     8 :  -0.2500 0.5000 0.2500  plane waves:    1216

 maximum and minimum number of plane-waves per node :      1243     1186

 maximum number of plane-waves:      1243
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


 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    52548. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        676. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       2578. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 60   NGZ  = 60)
  gives a total of   3375 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        21457 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.514
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0010: real time      0.0010


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.1156: real time      0.1168
    SETDIJ:  cpu time      0.0828: real time      0.0828
     EDDAV:  cpu time      0.4435: real time      0.4649
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6424: real time      0.6651

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.5481001E+01  (-0.3185532E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00125888
  eigenvalues    EBANDS =        17.81726726
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         5.48100056 eV

  energy without entropy =        5.48225944  energy(sigma->0) =        5.48163000


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




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


     EDDAV:  cpu time      0.5404: real time      0.5405
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.5405: real time      0.5407

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.1586209E+02  (-0.1526410E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.95391379
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.38109402 eV

  energy without entropy =      -10.38109402  energy(sigma->0) =      -10.38109402


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




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


     EDDAV:  cpu time      0.5595: real time      0.5595
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.5596: real time      0.5596

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.4709670E+00  (-0.4701197E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.48294680
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85206102 eV

  energy without entropy =      -10.85206102  energy(sigma->0) =      -10.85206102


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




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


     EDDAV:  cpu time      0.5202: real time      0.5202
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.5204: real time      0.5204

 eigenvalue-minimisations  :   328
 total energy-change (2. order) :-0.2696470E-02  (-0.2696373E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.48025033
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85475749 eV

  energy without entropy =      -10.85475749  energy(sigma->0) =      -10.85475749


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




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


     EDDAV:  cpu time      0.5382: real time      0.5382
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      0.5721: real time      0.5722

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.2390345E-04  (-0.2390329E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4654880 magnetization 

 Broyden mixing:
  rms(total) = 0.48412E+00    rms(broyden)= 0.48412E+00
  rms(prec ) = 0.97260E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.48022643
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85478139 eV

  energy without entropy =      -10.85478139  energy(sigma->0) =      -10.85478139


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




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


    POTLOK:  cpu time      0.1137: real time      0.1138
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.5396: real time      0.5397
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0267: real time      0.0267
    MIXING:  cpu time      0.0053: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      0.7684: real time      0.7686

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.1313075E+00  (-0.5595412E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4595966 magnetization 

 Broyden mixing:
  rms(total) = 0.29487E+00    rms(broyden)= 0.29487E+00
  rms(prec ) = 0.57969E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5493
  2.5493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -12.89159688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.44349758
  PAW double counting   =       372.76403453     -337.68416041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.04267452
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.72347390 eV

  energy without entropy =      -10.72347390  energy(sigma->0) =      -10.72347390


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




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


    POTLOK:  cpu time      0.1135: real time      0.1136
    SETDIJ:  cpu time      0.0827: real time      0.0827
     EDDAV:  cpu time      0.5027: real time      0.5027
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0267: real time      0.0267
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.7309: real time      0.7310

 eigenvalue-minimisations  :   312
 total energy-change (2. order) : 0.6047563E-01  (-0.1167686E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4519412 magnetization 

 Broyden mixing:
  rms(total) = 0.17737E-01    rms(broyden)= 0.17737E-01
  rms(prec ) = 0.42049E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1088
  1.8481  2.3695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.49684516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03298695
  PAW double counting   =       838.30217813     -803.36151155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.43709534
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66299827 eV

  energy without entropy =      -10.66299827  energy(sigma->0) =      -10.66299827


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




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


    POTLOK:  cpu time      0.1224: real time      0.1224
    SETDIJ:  cpu time      0.0826: real time      0.0826
     EDDAV:  cpu time      0.4637: real time      0.4637
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0267: real time      0.0267
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      0.7008: real time      0.7009

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1926944E-02  (-0.6815949E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4526974 magnetization 

 Broyden mixing:
  rms(total) = 0.93212E-02    rms(broyden)= 0.93212E-02
  rms(prec ) = 0.15597E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1096
  2.7644  1.7822  1.7822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.43128325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03236872
  PAW double counting   =       843.94279131     -808.97260192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.33946544
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66492522 eV

  energy without entropy =      -10.66492522  energy(sigma->0) =      -10.66492522


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




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


    POTLOK:  cpu time      0.1133: real time      0.1133
    SETDIJ:  cpu time      0.0826: real time      0.0826
     EDDAV:  cpu time      0.5490: real time      0.5491
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0267: real time      0.0267
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      0.7770: real time      0.7771

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.2558345E-03  (-0.1785126E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4528092 magnetization 

 Broyden mixing:
  rms(total) = 0.65105E-02    rms(broyden)= 0.65105E-02
  rms(prec ) = 0.77805E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1413
  2.7583  2.4740  2.4740  0.8591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.48681243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.02212176
  PAW double counting   =       851.95369293     -816.98116031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.38214862
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66518105 eV

  energy without entropy =      -10.66518105  energy(sigma->0) =      -10.66518105


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




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


    POTLOK:  cpu time      0.1182: real time      0.1182
    SETDIJ:  cpu time      0.0829: real time      0.0829
     EDDAV:  cpu time      0.4919: real time      0.4920
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0267: real time      0.0267
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      0.7253: real time      0.7254

 eigenvalue-minimisations  :   304
 total energy-change (2. order) :-0.3536285E-04  (-0.2188404E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4527697 magnetization 

 Broyden mixing:
  rms(total) = 0.75088E-03    rms(broyden)= 0.75088E-03
  rms(prec ) = 0.15297E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9120
  2.9610  2.4163  2.2760  0.9535  0.9535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.49813750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.02147441
  PAW double counting   =       844.09758829     -809.12564957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.39338487
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66521641 eV

  energy without entropy =      -10.66521641  energy(sigma->0) =      -10.66521641


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




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


    POTLOK:  cpu time      0.1134: real time      0.1134
    SETDIJ:  cpu time      0.0830: real time      0.0830
     EDDAV:  cpu time      0.5298: real time      0.5298
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0269: real time      0.0269
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      0.7587: real time      0.7587

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.2615063E-05  (-0.4621340E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4528045 magnetization 

 Broyden mixing:
  rms(total) = 0.57521E-03    rms(broyden)= 0.57521E-03
  rms(prec ) = 0.69576E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2756
  3.4040  3.4040  2.6598  2.2615  1.0303  0.8937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.49659182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.02149127
  PAW double counting   =       843.67303939     -808.69998216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.39073492
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66521903 eV

  energy without entropy =      -10.66521903  energy(sigma->0) =      -10.66521903


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




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


    POTLOK:  cpu time      0.1133: real time      0.1133
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      0.4939: real time      0.4939
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.6908: real time      0.6909

 eigenvalue-minimisations  :   304
 total energy-change (2. order) :-0.1882458E-06  (-0.7813003E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4528045 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.49758541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.02171731
  PAW double counting   =       843.02897053     -808.05590874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.39194980
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66521922 eV

  energy without entropy =      -10.66521922  energy(sigma->0) =      -10.66521922


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4162       2 -83.4162
 
 
 
 E-fermi :   5.9681     XC(G=0):  -9.3000     alpha+bet :-11.7304

 val. band max:        5.6584854861   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.3935289707   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.7350434845
 Fermi energy:         5.9681032723

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1636      2.00000
      2       5.6585      2.00000
      3       5.6585      2.00000
      4       5.6585      2.00000
      5       8.1973      0.00000
      6       8.1973      0.00000
      7       8.1973      0.00000
      8       8.7946      0.00000
      9      13.3456      0.00000
     10      13.3456      0.00000
     11      13.5356      0.00000
     12      16.8159      0.00000
     13      16.8159      0.00000
     14      16.8159      0.00000
     15      20.9356      0.00000
     16      28.5088      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3782      2.00000
      2       1.7662      2.00000
      3       4.9100      2.00000
      4       4.9100      2.00000
      5       7.6096      0.00000
      6       9.1319      0.00000
      7       9.1319      0.00000
      8      12.4100      0.00000
      9      12.8244      0.00000
     10      12.8244      0.00000
     11      14.5775      0.00000
     12      17.3645      0.00000
     13      20.1523      0.00000
     14      20.1523      0.00000
     15      23.3239      0.00000
     16      23.3256      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8822      2.00000
      2      -1.2195      2.00000
      3       4.4760      2.00000
      4       4.4760      2.00000
      5       7.1183      0.00000
      6       8.9876      0.00000
      7       8.9876      0.00000
      8      13.3481      0.00000
      9      16.1381      0.00000
     10      16.1381      0.00000
     11      16.8459      0.00000
     12      16.8629      0.00000
     13      16.8629      0.00000
     14      18.3963      0.00000
     15      24.8017      0.00000
     16      25.3938      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1004      2.00000
      2       2.1392      2.00000
      3       3.8023      2.00000
      4       3.8023      2.00000
      5       6.7945      0.00000
      6       8.7771      0.00000
      7      11.3387      0.00000
      8      11.3387      0.00000
      9      13.5245      0.00000
     10      14.5372      0.00000
     11      16.9591      0.00000
     12      18.5532      0.00000
     13      18.5532      0.00000
     14      19.2779      0.00000
     15      22.8694      0.00000
     16      22.8694      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4973      2.00000
      2      -0.6701      2.00000
      3       2.1856      2.00000
      4       3.4910      2.00000
      5       7.1842      0.00000
      6      10.0780      0.00000
      7      11.2977      0.00000
      8      11.5200      0.00000
      9      15.7383      0.00000
     10      16.1047      0.00000
     11      17.6928      0.00000
     12      18.1763      0.00000
     13      18.5245      0.00000
     14      22.3113      0.00000
     15      23.1977      0.00000
     16      24.0200      0.00000

 k-point     6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1579      2.00000
      2       0.2151      2.00000
      3       1.9777      2.00000
      4       4.3511      2.00000
      5       8.0809      0.00000
      6      10.3903      0.00000
      7      10.7387      0.00000
      8      11.6903      0.00000
      9      12.0927      0.00000
     10      15.1705      0.00000
     11      18.1431      0.00000
     12      18.6793      0.00000
     13      18.9882      0.00000
     14      22.1516      0.00000
     15      22.5313      0.00000
     16      22.8604      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.0922      2.00000
      2      -2.0922      2.00000
      3       2.8552      2.00000
      4       2.8552      2.00000
      5       6.3935      0.00000
      6       6.3935      0.00000
      7      15.5862      0.00000
      8      15.5862      0.00000
      9      16.5592      0.00000
     10      16.5592      0.00000
     11      18.0806      0.00000
     12      18.0806      0.00000
     13      18.4639      0.00000
     14      18.4639      0.00000
     15      24.3344      0.00000
     16      24.3344      0.00000

 k-point     8 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.9368      2.00000
      2      -1.9368      2.00000
      3       1.8849      2.00000
      4       1.8849      2.00000
      5       9.9183      0.00000
      6       9.9183      0.00000
      7      10.5758      0.00000
      8      10.5758      0.00000
      9      16.1039      0.00000
     10      16.1039      0.00000
     11      18.5180      0.00000
     12      18.5180      0.00000
     13      21.9536      0.00000
     14      21.9536      0.00000
     15      24.0406      0.00000
     16      24.0406      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.431  25.715   0.000   0.000   0.000   0.000   0.000   0.000
 25.715  35.882   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.180  -0.000  -0.000   7.790  -0.000  -0.000
  0.000   0.000  -0.000   4.180  -0.000  -0.000   7.790  -0.000
  0.000   0.000  -0.000  -0.000   4.180  -0.000  -0.000   7.790
  0.000   0.000   7.790  -0.000  -0.000  14.527  -0.000  -0.000
  0.000   0.000  -0.000   7.790  -0.000  -0.000  14.527  -0.000
  0.000   0.000  -0.000  -0.000   7.790  -0.000  -0.000  14.527
 total augmentation occupancy for first ion, spin component:           1
  5.561  -2.074  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -2.074   0.869  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   2.938  -0.000   0.000  -0.654   0.000  -0.000
  0.000  -0.000  -0.000   2.938   0.000   0.000  -0.654  -0.000
  0.000   0.000   0.000   0.000   2.938  -0.000   0.000  -0.654
 -0.000   0.000  -0.654   0.000  -0.000   0.155  -0.000   0.000
 -0.000   0.000   0.000  -0.654   0.000  -0.000   0.155   0.000
 -0.000   0.000  -0.000  -0.000  -0.654   0.000   0.000   0.155


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.737   0.946   0.000   1.683
    2        0.737   0.946   0.000   1.683
--------------------------------------------------
tot          1.475   1.891   0.000   3.366
 
    CHARGE:  cpu time      0.0267: real time      0.0267
    FORLOC:  cpu time      0.0052: real time      0.0052
    FORNL :  cpu time      0.0265: real time      0.0265
    STRESS:  cpu time      0.1074: real time      0.1074
    FORCOR:  cpu time      0.1182: real time      0.1182
    FORHAR:  cpu time      0.0214: real time      0.0214
    MIXING:  cpu time      0.0054: real time      0.0054
    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     3.29282     3.29282     3.29282
  Ewald     -75.64560   -75.64560   -75.64560     0.00000     0.00000    -0.00000
  Hartree     5.16597     5.16597     5.16597     0.00000     0.00000     0.00000
  E(xc)     -25.29816   -25.29816   -25.29816     0.00000     0.00000     0.00000
  Local     -29.68241   -29.68241   -29.68241     0.00000     0.00000     0.00000
  n-local    78.88642    79.19068    73.31273     2.77370    -0.93968     0.93968
  augment   -11.50834   -11.50834   -11.50834    -0.00000    -0.00000    -0.00000
  Kinetic    58.43564    57.60984    54.02184     4.22309    -1.09575     1.09575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14334     0.14334     0.14334     0.00000    -0.00000     0.00000
  in kB       5.61614     5.61614     5.61614     0.00000    -0.00000     0.00000
  external pressure =        5.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.565E-08 0.565E-08 0.804E-08   -.615E-15 -.977E-17 0.194E-14   -.535E-16 -.466E-16 -.572E-16   0.193E-08 0.193E-08 0.193E-08
   -.565E-08 -.565E-08 -.804E-08   0.484E-15 -.255E-16 -.179E-14   0.339E-16 0.547E-16 0.352E-16   -.193E-08 -.193E-08 -.193E-08
 -----------------------------------------------------------------------------------------------
   -.646E-13 -.749E-13 -.252E-13   -.131E-15 -.353E-16 0.148E-15   -.196E-16 0.818E-17 -.220E-16   0.867E-14 0.732E-14 0.436E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.000000
      1.36723      1.36723      1.36723         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  =       -10.66521922 eV

  energy  without entropy=      -10.66521922  energy(sigma->0) =      -10.66521922
 


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


    POTLOK:  cpu time      0.1967: real time      0.1967


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


 
 Found     1 degrees of freedom:
  ----------------------------------------------
 
     directions for atom     1:  x 
 Linear response reoptimize wavefunctions
 Linear response G [H, r] |phi>, progress :
  Direction:   1


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


    HAMIL1:  cpu time      0.0725: real time      0.0726
    LRDIAG:  cpu time      0.0034: real time      0.0034
    LRDIIS:  cpu time      0.8094: real time      0.8140
    --------------------------------------------
      LOOP:  cpu time      0.8854: real time      0.8900

  free energy    TOTEN  =       -52.07645855 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0712: real time      0.0716
    LRDIAG:  cpu time      0.0033: real time      0.0033
    LRDIIS:  cpu time      0.5232: real time      0.5232
    --------------------------------------------
      LOOP:  cpu time      0.5977: real time      0.5981

  free energy    TOTEN  =       -43.83334905 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0711: real time      0.0715
    LRDIAG:  cpu time      0.0023: real time      0.0023
    LRDIIS:  cpu time      0.5305: real time      0.5305
    --------------------------------------------
      LOOP:  cpu time      0.6039: real time      0.6043

  free energy    TOTEN  =       -43.80255742 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0026: real time      0.0029
    LRDIIS:  cpu time      0.5411: real time      0.5412
    --------------------------------------------
      LOOP:  cpu time      0.5437: real time      0.5441

  free energy    TOTEN  =       -43.80103433 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0026: real time      0.0029
    LRDIIS:  cpu time      0.5460: real time      0.5460
    --------------------------------------------
      LOOP:  cpu time      0.5486: real time      0.5490

  free energy    TOTEN  =       -43.80099609 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0026: real time      0.0029
    LRDIIS:  cpu time      0.5411: real time      0.5412
    --------------------------------------------
      LOOP:  cpu time      0.5437: real time      0.5441

  free energy    TOTEN  =       -43.80099485 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0026: real time      0.0030
    LRDIIS:  cpu time      0.4816: real time      0.4817
    --------------------------------------------
      LOOP:  cpu time      0.4842: real time      0.4846

  free energy    TOTEN  =       -43.80099484 eV
  ---------------------------------------------------


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




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


 Linear response G [H, r] |phi>, progress :
  Direction:   2


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


    HAMIL1:  cpu time      0.0723: real time      0.0724
    LRDIAG:  cpu time      0.0034: real time      0.0034
    LRDIIS:  cpu time      0.8027: real time      0.8028
    --------------------------------------------
      LOOP:  cpu time      0.8785: real time      0.8786

  free energy    TOTEN  =       -48.52736859 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0712: real time      0.0715
    LRDIAG:  cpu time      0.0033: real time      0.0033
    LRDIIS:  cpu time      0.5330: real time      0.5331
    --------------------------------------------
      LOOP:  cpu time      0.6076: real time      0.6080

  free energy    TOTEN  =       -43.99114001 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0712: real time      0.0715
    LRDIAG:  cpu time      0.0023: real time      0.0023
    LRDIIS:  cpu time      0.5303: real time      0.5303
    --------------------------------------------
      LOOP:  cpu time      0.6037: real time      0.6041

  free energy    TOTEN  =       -43.96233398 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0026: real time      0.0030
    LRDIIS:  cpu time      0.5408: real time      0.5409
    --------------------------------------------
      LOOP:  cpu time      0.5434: real time      0.5438

  free energy    TOTEN  =       -43.96082867 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0026: real time      0.0030
    LRDIIS:  cpu time      0.5550: real time      0.5551
    --------------------------------------------
      LOOP:  cpu time      0.5576: real time      0.5580

  free energy    TOTEN  =       -43.96079001 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0026: real time      0.0030
    LRDIIS:  cpu time      0.5393: real time      0.5393
    --------------------------------------------
      LOOP:  cpu time      0.5419: real time      0.5423

  free energy    TOTEN  =       -43.96078891 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0026: real time      0.0029
    LRDIIS:  cpu time      0.4808: real time      0.4809
    --------------------------------------------
      LOOP:  cpu time      0.4834: real time      0.4838

  free energy    TOTEN  =       -43.96078885 eV
  ---------------------------------------------------


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




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


 Linear response G [H, r] |phi>, progress :
  Direction:   3


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


    HAMIL1:  cpu time      0.0725: real time      0.0726
    LRDIAG:  cpu time      0.0034: real time      0.0034
    LRDIIS:  cpu time      0.7941: real time      0.7941
    --------------------------------------------
      LOOP:  cpu time      0.8700: real time      0.8701

  free energy    TOTEN  =       -30.62390956 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0710: real time      0.0714
    LRDIAG:  cpu time      0.0034: real time      0.0034
    LRDIIS:  cpu time      0.5182: real time      0.5182
    --------------------------------------------
      LOOP:  cpu time      0.5926: real time      0.5930

  free energy    TOTEN  =       -23.31626110 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0713: real time      0.0718
    LRDIAG:  cpu time      0.0023: real time      0.0023
    LRDIIS:  cpu time      0.5282: real time      0.5283
    --------------------------------------------
      LOOP:  cpu time      0.6017: real time      0.6023

  free energy    TOTEN  =       -23.31555382 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0026: real time      0.0031
    LRDIIS:  cpu time      0.5302: real time      0.5302
    --------------------------------------------
      LOOP:  cpu time      0.5328: real time      0.5333

  free energy    TOTEN  =       -23.31457579 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0026: real time      0.0030
    LRDIIS:  cpu time      0.5247: real time      0.5247
    --------------------------------------------
      LOOP:  cpu time      0.5273: real time      0.5277

  free energy    TOTEN  =       -23.31455118 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0026: real time      0.0031
    LRDIIS:  cpu time      0.5209: real time      0.5210
    --------------------------------------------
      LOOP:  cpu time      0.5236: real time      0.5241

  free energy    TOTEN  =       -23.31455018 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0026: real time      0.0029
    LRDIIS:  cpu time      0.4639: real time      0.4640
    --------------------------------------------
      LOOP:  cpu time      0.4665: real time      0.4670

  free energy    TOTEN  =       -23.31455014 eV
  ---------------------------------------------------


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




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


 Linear response to external field (no local field effect), progress :
  Direction:   1
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 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  8 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 C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.3988: real time      0.3989
    HAMIL1:  cpu time      0.1403: real time      0.1403
    LRDIAG:  cpu time      0.0143: real time      0.0143
    LRDIIS:  cpu time      0.7252: real time      0.7253
    LRDIAG:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.2821: real time      1.2823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -3.20126501
  ---------------------------------------------------
  free energy    TOTEN  =        -3.20126501 eV

  energy without entropy =       -3.20126501


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


   POT+DIJ:  cpu time      0.3948: real time      0.3949
    HAMIL1:  cpu time      0.1402: real time      0.1402
    LRDIAG:  cpu time      0.0143: real time      0.0144
    LRDIIS:  cpu time      0.5268: real time      0.5268
    LRDIAG:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.0797: real time      1.0799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -3.23459240
  ---------------------------------------------------
  free energy    TOTEN  =        -3.23459240 eV

  energy without entropy =       -3.23459240


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


   POT+DIJ:  cpu time      0.3950: real time      0.3950
    HAMIL1:  cpu time      0.1402: real time      0.1402
    LRDIAG:  cpu time      0.0143: real time      0.0143
    LRDIIS:  cpu time      0.5357: real time      0.5359
    LRDIAG:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.0877: real time      1.0879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -3.23505569
  ---------------------------------------------------
  free energy    TOTEN  =        -3.23505569 eV

  energy without entropy =       -3.23505569


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


   POT+DIJ:  cpu time      0.3941: real time      0.3942
    HAMIL1:  cpu time      0.1403: real time      0.1403
    LRDIAG:  cpu time      0.0146: real time      0.0147
    LRDIIS:  cpu time      0.5300: real time      0.5300
    LRDIAG:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.0815: real time      1.0817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -3.23505841
  ---------------------------------------------------
  free energy    TOTEN  =        -3.23505841 eV

  energy without entropy =       -3.23505841


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


   POT+DIJ:  cpu time      0.3949: real time      0.3949
    HAMIL1:  cpu time      0.1403: real time      0.1404
    LRDIAG:  cpu time      0.0143: real time      0.0143
    LRDIIS:  cpu time      0.5109: real time      0.5110
    LRDIAG:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.0629: real time      1.0631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -3.23505844
  ---------------------------------------------------
  free energy    TOTEN  =        -3.23505844 eV

  energy without entropy =       -3.23505844


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


 change of polarisation eV/A/(eV/A) component  1 :     6.470     3.329     1.127
 dielectric tensor                  component  1 :    29.631    14.733     4.989


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


 Linear response to external field (no local field effect), progress :
  Direction:   2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 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  8 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 C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.3971: real time      0.3972
    HAMIL1:  cpu time      0.1399: real time      0.1399
    LRDIAG:  cpu time      0.0143: real time      0.0143
    LRDIIS:  cpu time      0.7402: real time      0.7402
    LRDIAG:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.2950: real time      1.2951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -3.20289411
  ---------------------------------------------------
  free energy    TOTEN  =        -3.20289411 eV

  energy without entropy =       -3.20289411


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


   POT+DIJ:  cpu time      0.3934: real time      0.3935
    HAMIL1:  cpu time      0.1398: real time      0.1398
    LRDIAG:  cpu time      0.0143: real time      0.0143
    LRDIIS:  cpu time      0.5312: real time      0.5315
    LRDIAG:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.0823: real time      1.0827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -3.23659681
  ---------------------------------------------------
  free energy    TOTEN  =        -3.23659681 eV

  energy without entropy =       -3.23659681


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


   POT+DIJ:  cpu time      0.3937: real time      0.3938
    HAMIL1:  cpu time      0.1402: real time      0.1402
    LRDIAG:  cpu time      0.0143: real time      0.0143
    LRDIIS:  cpu time      0.5299: real time      0.5299
    LRDIAG:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.0806: real time      1.0807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -3.23702229
  ---------------------------------------------------
  free energy    TOTEN  =        -3.23702229 eV

  energy without entropy =       -3.23702229


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


   POT+DIJ:  cpu time      0.3940: real time      0.3941
    HAMIL1:  cpu time      0.1399: real time      0.1399
    LRDIAG:  cpu time      0.0143: real time      0.0143
    LRDIIS:  cpu time      0.5301: real time      0.5302
    LRDIAG:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.0807: real time      1.0809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -3.23702486
  ---------------------------------------------------
  free energy    TOTEN  =        -3.23702486 eV

  energy without entropy =       -3.23702486


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


   POT+DIJ:  cpu time      0.3945: real time      0.3945
    HAMIL1:  cpu time      0.1404: real time      0.1404
    LRDIAG:  cpu time      0.0143: real time      0.0143
    LRDIIS:  cpu time      0.5096: real time      0.5096
    LRDIAG:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.0612: real time      1.0614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -3.23702489
  ---------------------------------------------------
  free energy    TOTEN  =        -3.23702489 eV

  energy without entropy =       -3.23702489


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


 change of polarisation eV/A/(eV/A) component  2 :     3.329     6.474    -1.127
 dielectric tensor                  component  2 :    14.733    29.648    -4.989


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


 Linear response to external field (no local field effect), progress :
  Direction:   3
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 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  8 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 C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.3973: real time      0.3974
    HAMIL1:  cpu time      0.1402: real time      0.1402
    LRDIAG:  cpu time      0.0143: real time      0.0143
    LRDIIS:  cpu time      0.7312: real time      0.7313
    LRDIAG:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.2865: real time      1.2867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.49391752
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49391752 eV

  energy without entropy =       -1.49391752


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


   POT+DIJ:  cpu time      0.3938: real time      0.3938
    HAMIL1:  cpu time      0.1403: real time      0.1403
    LRDIAG:  cpu time      0.0143: real time      0.0143
    LRDIIS:  cpu time      0.5152: real time      0.5153
    LRDIAG:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.0671: real time      1.0672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51435419
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51435419 eV

  energy without entropy =       -1.51435419


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


   POT+DIJ:  cpu time      0.3936: real time      0.3937
    HAMIL1:  cpu time      0.1400: real time      0.1400
    LRDIAG:  cpu time      0.0144: real time      0.0144
    LRDIIS:  cpu time      0.5091: real time      0.5092
    LRDIAG:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.0595: real time      1.0597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51461282
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51461282 eV

  energy without entropy =       -1.51461282


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


   POT+DIJ:  cpu time      0.3940: real time      0.3940
    HAMIL1:  cpu time      0.1402: real time      0.1402
    LRDIAG:  cpu time      0.0143: real time      0.0143
    LRDIIS:  cpu time      0.5090: real time      0.5091
    LRDIAG:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.0600: real time      1.0601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51461419
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51461419 eV

  energy without entropy =       -1.51461419


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


   POT+DIJ:  cpu time      0.3939: real time      0.3939
    HAMIL1:  cpu time      0.1403: real time      0.1403
    LRDIAG:  cpu time      0.0143: real time      0.0143
    LRDIIS:  cpu time      0.4745: real time      0.4745
    LRDIAG:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.0254: real time      1.0255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.51461420
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51461420 eV

  energy without entropy =       -1.51461420


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


 change of polarisation eV/A/(eV/A) component  3 :     1.127    -1.127     3.029
 dielectric tensor                  component  3 :     4.989    -4.989    14.405


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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations



 HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
 ------------------------------------------------------
          24.561113     0.000000     0.000000
           0.000000    24.561113     0.000000
          -0.000000    -0.000000    24.561113
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 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  8 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 C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.4064: real time      0.4064
    HAMIL1:  cpu time      0.2277: real time      0.2277
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      1.1782: real time      1.1783
    LRDIAG:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.8319: real time      1.8321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.63289118
  ---------------------------------------------------
  free energy    TOTEN  =        -2.63289118 eV

  energy without entropy =       -2.63289118


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


   POT+DIJ:  cpu time      0.3936: real time      0.3936
    HAMIL1:  cpu time      0.2278: real time      0.2279
    LRDIAG:  cpu time      0.0160: real time      0.0160
    LRDIIS:  cpu time      0.8595: real time      0.8597
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      1.5686: real time      1.5688

 Broyden mixing:
  rms(total) = 0.20964E+00    rms(broyden)= 0.20964E+00
  rms(prec ) = 0.60567E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.66182370
  ---------------------------------------------------
  free energy    TOTEN  =        -2.66182370 eV

  energy without entropy =       -2.66182370


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


   POT+DIJ:  cpu time      0.4014: real time      0.4014
    HAMIL1:  cpu time      0.2280: real time      0.2280
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.8463: real time      0.8464
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      1.5630: real time      1.5632

 Broyden mixing:
  rms(total) = 0.12129E+00    rms(broyden)= 0.12129E+00
  rms(prec ) = 0.34142E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2920
  2.2920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04604129
  -V(xc)+E(xc)   XCENC  =         0.00042209
  PAW double counting   =         0.14613506       -0.14399612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.58446196
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62794222 eV

  energy without entropy =       -2.62794222


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


   POT+DIJ:  cpu time      0.3932: real time      0.3932
    HAMIL1:  cpu time      0.2278: real time      0.2278
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.8283: real time      0.8285
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      1.5366: real time      1.5369

 Broyden mixing:
  rms(total) = 0.20259E-01    rms(broyden)= 0.20259E-01
  rms(prec ) = 0.54744E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2349
  2.0142  2.4557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.23335345
  -V(xc)+E(xc)   XCENC  =         0.00224876
  PAW double counting   =         0.64510805       -0.63346521
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.51710179
  ---------------------------------------------------
  free energy    TOTEN  =        -2.73656363 eV

  energy without entropy =       -2.73656363


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


   POT+DIJ:  cpu time      0.3931: real time      0.3932
    HAMIL1:  cpu time      0.2280: real time      0.2280
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.8394: real time      0.8395
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      1.5479: real time      1.5481

 Broyden mixing:
  rms(total) = 0.53580E-02    rms(broyden)= 0.53580E-02
  rms(prec ) = 0.87152E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4175
  2.7485  2.7485  1.7554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26189391
  -V(xc)+E(xc)   XCENC  =         0.00265583
  PAW double counting   =         0.59159585       -0.57799590
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52362356
  ---------------------------------------------------
  free energy    TOTEN  =        -2.76926169 eV

  energy without entropy =       -2.76926169


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


   POT+DIJ:  cpu time      0.3931: real time      0.3933
    HAMIL1:  cpu time      0.2277: real time      0.2277
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.8673: real time      0.8674
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.5756: real time      1.5759

 Broyden mixing:
  rms(total) = 0.19351E-02    rms(broyden)= 0.19351E-02
  rms(prec ) = 0.33299E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0432
  0.9691  2.9726  2.4606  1.7705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26276313
  -V(xc)+E(xc)   XCENC  =         0.00267702
  PAW double counting   =         0.54290426       -0.52956462
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52533993
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77208640 eV

  energy without entropy =       -2.77208640


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


   POT+DIJ:  cpu time      0.3934: real time      0.3934
    HAMIL1:  cpu time      0.2276: real time      0.2276
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.8532: real time      0.8534
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      1.5618: real time      1.5620

 Broyden mixing:
  rms(total) = 0.26769E-03    rms(broyden)= 0.26768E-03
  rms(prec ) = 0.31680E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1035
  1.0306  2.8553  1.7544  2.4387  2.4387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26325989
  -V(xc)+E(xc)   XCENC  =         0.00269146
  PAW double counting   =         0.51702444       -0.50381869
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52655788
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77392056 eV

  energy without entropy =       -2.77392056


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


   POT+DIJ:  cpu time      0.3935: real time      0.3935
    HAMIL1:  cpu time      0.2278: real time      0.2278
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.8964: real time      0.8967
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      1.6057: real time      1.6060

 Broyden mixing:
  rms(total) = 0.11778E-03    rms(broyden)= 0.11778E-03
  rms(prec ) = 0.17929E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9616
  3.1179  2.5441  2.3444  1.7876  0.9878  0.9878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26333833
  -V(xc)+E(xc)   XCENC  =         0.00269212
  PAW double counting   =         0.52059449       -0.50735711
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52652913
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77393795 eV

  energy without entropy =       -2.77393795


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


   POT+DIJ:  cpu time      0.3922: real time      0.3923
    HAMIL1:  cpu time      0.2277: real time      0.2278
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.8448: real time      0.8449
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      1.5528: real time      1.5529

 Broyden mixing:
  rms(total) = 0.22186E-04    rms(broyden)= 0.22186E-04
  rms(prec ) = 0.26157E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0489
  3.1581  0.9942  0.9942  2.6549  2.5588  2.2009  1.7810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26328923
  -V(xc)+E(xc)   XCENC  =         0.00269204
  PAW double counting   =         0.51940229       -0.50617199
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52659570
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77396259 eV

  energy without entropy =       -2.77396259


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


   POT+DIJ:  cpu time      0.3921: real time      0.3922
    HAMIL1:  cpu time      0.2279: real time      0.2280
    LRDIAG:  cpu time      0.0158: real time      0.0159
    LRDIIS:  cpu time      0.6701: real time      0.6702
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      1.3782: real time      1.3785

 Broyden mixing:
  rms(total) = 0.38030E-05    rms(broyden)= 0.38030E-05
  rms(prec ) = 0.48633E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9109
  3.1240  2.6504  2.4975  2.2970  1.7841  1.0063  1.0063  0.9214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26328953
  -V(xc)+E(xc)   XCENC  =         0.00269207
  PAW double counting   =         0.51911768       -0.50588683
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52659883
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77396544 eV

  energy without entropy =       -2.77396544


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


   POT+DIJ:  cpu time      0.3926: real time      0.3926
    HAMIL1:  cpu time      0.2280: real time      0.2282
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.4334: real time      0.4336
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      1.1420: real time      1.1423

 Broyden mixing:
  rms(total) = 0.54873E-06    rms(broyden)= 0.54872E-06
  rms(prec ) = 0.61994E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9625
  3.1566  2.7032  2.5150  2.5150  1.7861  1.9824  0.9764  1.0139  1.0139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26328678
  -V(xc)+E(xc)   XCENC  =         0.00269204
  PAW double counting   =         0.51907780       -0.50584732
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52659892
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77396318 eV

  energy without entropy =       -2.77396318


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


 change of polarisation eV/A/(eV/A) component  1 :     5.161     2.546     1.108
 dielectric tensor                  component  1 :    23.837    11.267     4.904


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


    FORLOC:  cpu time      0.0051: real time      0.0051
    FORNL :  cpu time      0.0306: real time      0.0306
    STRESS:  cpu time      0.1337: real time      0.1337
    FORCOR:  cpu time      0.1167: real time      0.1167
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0052: real time      0.0052
    FORNL :  cpu time      0.0306: real time      0.0306
    STRESS:  cpu time      0.1336: real time      0.1337
    FORCOR:  cpu time      0.1169: real time      0.1169
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.0539: real time      0.0539

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
     0.01602 -0.00000  0.00000           (  0.00001 -0.00000  0.00000)
    -0.00000 -0.00820 -0.00000           ( -0.00000 -0.00000  0.00000)
    -0.00000 -0.00000 -0.00820           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
     0.00628 -0.00000  0.00000
    -0.00000 -0.00321 -0.00000
    -0.00000 -0.00000 -0.00321


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.00000      0.00000      0.00000    -1.26448 -0.00000  0.00000 (  0.22640  4.00000)
      1.36723      1.36723      1.36723    -1.26448  0.00000 -0.00000 (  0.22640  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -2.52896  0.00000 -0.00000




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


 Linear response to external field, progress :
  Direction:   2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 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  8 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 C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.3975: real time      0.3976
    HAMIL1:  cpu time      0.2278: real time      0.2279
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      1.1939: real time      1.1940
    LRDIAG:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.8389: real time      1.8393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.63248099
  ---------------------------------------------------
  free energy    TOTEN  =        -2.63248099 eV

  energy without entropy =       -2.63248099


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


   POT+DIJ:  cpu time      0.3931: real time      0.3932
    HAMIL1:  cpu time      0.2279: real time      0.2280
    LRDIAG:  cpu time      0.0160: real time      0.0160
    LRDIIS:  cpu time      0.8575: real time      0.8576
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      1.5661: real time      1.5665

 Broyden mixing:
  rms(total) = 0.20966E+00    rms(broyden)= 0.20966E+00
  rms(prec ) = 0.60568E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.66185418
  ---------------------------------------------------
  free energy    TOTEN  =        -2.66185418 eV

  energy without entropy =       -2.66185418


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


   POT+DIJ:  cpu time      0.3972: real time      0.3973
    HAMIL1:  cpu time      0.2279: real time      0.2279
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.8460: real time      0.8463
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      1.5584: real time      1.5587

 Broyden mixing:
  rms(total) = 0.12128E+00    rms(broyden)= 0.12128E+00
  rms(prec ) = 0.34141E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2913
  2.2913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04604158
  -V(xc)+E(xc)   XCENC  =         0.00042208
  PAW double counting   =         0.14642319       -0.14428427
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.58445877
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62793935 eV

  energy without entropy =       -2.62793935


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


   POT+DIJ:  cpu time      0.4111: real time      0.4111
    HAMIL1:  cpu time      0.2279: real time      0.2279
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.8297: real time      0.8298
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      1.5559: real time      1.5562

 Broyden mixing:
  rms(total) = 0.20265E-01    rms(broyden)= 0.20265E-01
  rms(prec ) = 0.54756E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2347
  2.0105  2.4588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.23331808
  -V(xc)+E(xc)   XCENC  =         0.00224840
  PAW double counting   =         0.64520394       -0.63356258
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.51710952
  ---------------------------------------------------
  free energy    TOTEN  =        -2.73653784 eV

  energy without entropy =       -2.73653784


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


   POT+DIJ:  cpu time      0.4017: real time      0.4018
    HAMIL1:  cpu time      0.2273: real time      0.2273
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.8372: real time      0.8373
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.5534: real time      1.5536

 Broyden mixing:
  rms(total) = 0.53661E-02    rms(broyden)= 0.53661E-02
  rms(prec ) = 0.87205E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3945
  2.7227  2.7227  1.7380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26189654
  -V(xc)+E(xc)   XCENC  =         0.00265578
  PAW double counting   =         0.59183819       -0.57823824
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52361438
  ---------------------------------------------------
  free energy    TOTEN  =        -2.76925520 eV

  energy without entropy =       -2.76925520


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


   POT+DIJ:  cpu time      0.3930: real time      0.3931
    HAMIL1:  cpu time      0.2278: real time      0.2279
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.8703: real time      0.8704
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.5786: real time      1.5788

 Broyden mixing:
  rms(total) = 0.19401E-02    rms(broyden)= 0.19401E-02
  rms(prec ) = 0.33382E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0435
  0.9685  2.9740  2.4611  1.7705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26276124
  -V(xc)+E(xc)   XCENC  =         0.00267704
  PAW double counting   =         0.54299088       -0.52965017
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52534384
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77208733 eV

  energy without entropy =       -2.77208733


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


   POT+DIJ:  cpu time      0.3935: real time      0.3935
    HAMIL1:  cpu time      0.2279: real time      0.2280
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.8534: real time      0.8535
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      1.5623: real time      1.5626

 Broyden mixing:
  rms(total) = 0.26852E-03    rms(broyden)= 0.26852E-03
  rms(prec ) = 0.31750E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0876
  1.0293  2.8648  2.3940  2.3940  1.7560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26326026
  -V(xc)+E(xc)   XCENC  =         0.00269147
  PAW double counting   =         0.51699549       -0.50378977
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52655858
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77392165 eV

  energy without entropy =       -2.77392165


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


   POT+DIJ:  cpu time      0.3929: real time      0.3930
    HAMIL1:  cpu time      0.2282: real time      0.2282
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.8879: real time      0.8880
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      1.5967: real time      1.5970

 Broyden mixing:
  rms(total) = 0.11604E-03    rms(broyden)= 0.11604E-03
  rms(prec ) = 0.17783E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9629
  3.1184  2.5451  2.3482  1.7877  0.9891  0.9891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26333780
  -V(xc)+E(xc)   XCENC  =         0.00269212
  PAW double counting   =         0.52057376       -0.50733660
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52653006
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77393858 eV

  energy without entropy =       -2.77393858


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


   POT+DIJ:  cpu time      0.3927: real time      0.3927
    HAMIL1:  cpu time      0.2280: real time      0.2280
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.8538: real time      0.8540
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      1.5625: real time      1.5627

 Broyden mixing:
  rms(total) = 0.21537E-04    rms(broyden)= 0.21537E-04
  rms(prec ) = 0.25622E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0461
  3.1575  0.9938  0.9938  2.6532  2.5520  2.1915  1.7809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26328911
  -V(xc)+E(xc)   XCENC  =         0.00269204
  PAW double counting   =         0.51939323       -0.50616300
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52659653
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77396337 eV

  energy without entropy =       -2.77396337


----------------------------------------- Iteration    2(  10)  ---------------------------------------


   POT+DIJ:  cpu time      0.3933: real time      0.3934
    HAMIL1:  cpu time      0.2284: real time      0.2285
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.6682: real time      0.6682
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      1.3778: real time      1.3781

 Broyden mixing:
  rms(total) = 0.38649E-05    rms(broyden)= 0.38649E-05
  rms(prec ) = 0.48726E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9127
  3.1227  2.6468  2.4985  2.3009  1.7844  1.0092  1.0092  0.9302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26328963
  -V(xc)+E(xc)   XCENC  =         0.00269207
  PAW double counting   =         0.51911827       -0.50588740
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52659949
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77396618 eV

  energy without entropy =       -2.77396618


----------------------------------------- Iteration    2(  11)  ---------------------------------------


   POT+DIJ:  cpu time      0.3932: real time      0.3934
    HAMIL1:  cpu time      0.2279: real time      0.2279
    LRDIAG:  cpu time      0.0159: real time      0.0160
    LRDIIS:  cpu time      0.4372: real time      0.4373
    LRDIAG:  cpu time      0.0037: real time      0.0038
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      1.1464: real time      1.1469

 Broyden mixing:
  rms(total) = 0.58126E-06    rms(broyden)= 0.58126E-06
  rms(prec ) = 0.65490E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9639
  3.1592  2.7094  2.5172  2.5172  1.7866  1.9791  0.9767  1.0148  1.0148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26328695
  -V(xc)+E(xc)   XCENC  =         0.00269204
  PAW double counting   =         0.51907777       -0.50584728
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52659954
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77396395 eV

  energy without entropy =       -2.77396395


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


 change of polarisation eV/A/(eV/A) component  2 :     2.538     5.161    -1.108
 dielectric tensor                  component  2 :    11.233    23.837    -4.904


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


    FORLOC:  cpu time      0.0052: real time      0.0052
    FORNL :  cpu time      0.0306: real time      0.0306
    STRESS:  cpu time      0.1339: real time      0.1339
    FORCOR:  cpu time      0.1169: real time      0.1169
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0051: real time      0.0051
    FORNL :  cpu time      0.0306: real time      0.0306
    STRESS:  cpu time      0.1337: real time      0.1338
    FORCOR:  cpu time      0.1163: real time      0.1164
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.0539: real time      0.0539

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
     0.00664 -0.00000  0.00000           (  0.00001  0.00000  0.00000)
     0.00000 -0.01423  0.00000           (  0.00000 -0.00001  0.00000)
     0.00000  0.00000  0.00664           (  0.00000  0.00000  0.00001)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
     0.00260 -0.00000  0.00000
     0.00000 -0.00557  0.00000
     0.00000  0.00000  0.00260


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.00000      0.00000      0.00000    -0.00000 -1.26448  0.00000 (  0.22640  4.00000)
      1.36723      1.36723      1.36723    -0.00000 -1.26448  0.00000 (  0.22640  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00000 -2.52896  0.00000




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


 Linear response to external field, progress :
  Direction:   3
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 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  8 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 C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.4038: real time      0.4039
    HAMIL1:  cpu time      0.2281: real time      0.2282
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      1.1924: real time      1.1925
    LRDIAG:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.8439: real time      1.8442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.63270442
  ---------------------------------------------------
  free energy    TOTEN  =        -2.63270442 eV

  energy without entropy =       -2.63270442


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


   POT+DIJ:  cpu time      0.4016: real time      0.4017
    HAMIL1:  cpu time      0.2278: real time      0.2279
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.8529: real time      0.8530
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      1.5696: real time      1.5699

 Broyden mixing:
  rms(total) = 0.20966E+00    rms(broyden)= 0.20966E+00
  rms(prec ) = 0.60568E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.66185362
  ---------------------------------------------------
  free energy    TOTEN  =        -2.66185362 eV

  energy without entropy =       -2.66185362


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


   POT+DIJ:  cpu time      0.3919: real time      0.3920
    HAMIL1:  cpu time      0.2279: real time      0.2279
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.8488: real time      0.8489
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      1.5561: real time      1.5564

 Broyden mixing:
  rms(total) = 0.12128E+00    rms(broyden)= 0.12128E+00
  rms(prec ) = 0.34141E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2913
  2.2913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04604156
  -V(xc)+E(xc)   XCENC  =         0.00042208
  PAW double counting   =         0.14642040       -0.14428147
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.58445799
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62793855 eV

  energy without entropy =       -2.62793855


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


   POT+DIJ:  cpu time      0.3923: real time      0.3923
    HAMIL1:  cpu time      0.2280: real time      0.2280
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.8279: real time      0.8281
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      1.5354: real time      1.5357

 Broyden mixing:
  rms(total) = 0.20265E-01    rms(broyden)= 0.20265E-01
  rms(prec ) = 0.54756E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2347
  2.0106  2.4588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.23331826
  -V(xc)+E(xc)   XCENC  =         0.00224840
  PAW double counting   =         0.64520274       -0.63356139
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.51710866
  ---------------------------------------------------
  free energy    TOTEN  =        -2.73653716 eV

  energy without entropy =       -2.73653716


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


   POT+DIJ:  cpu time      0.3931: real time      0.3933
    HAMIL1:  cpu time      0.2282: real time      0.2282
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.8459: real time      0.8461
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.5547: real time      1.5550

 Broyden mixing:
  rms(total) = 0.53660E-02    rms(broyden)= 0.53660E-02
  rms(prec ) = 0.87204E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3947
  2.7229  2.7229  1.7382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26189629
  -V(xc)+E(xc)   XCENC  =         0.00265577
  PAW double counting   =         0.59183817       -0.57823825
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52361368
  ---------------------------------------------------
  free energy    TOTEN  =        -2.76925427 eV

  energy without entropy =       -2.76925427


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


   POT+DIJ:  cpu time      0.3924: real time      0.3925
    HAMIL1:  cpu time      0.2281: real time      0.2282
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.8705: real time      0.8706
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.5784: real time      1.5787

 Broyden mixing:
  rms(total) = 0.19400E-02    rms(broyden)= 0.19400E-02
  rms(prec ) = 0.33380E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0435
  0.9685  2.9740  2.4611  1.7705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26276129
  -V(xc)+E(xc)   XCENC  =         0.00267704
  PAW double counting   =         0.54299013       -0.52964943
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52534310
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77208665 eV

  energy without entropy =       -2.77208665


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


   POT+DIJ:  cpu time      0.3930: real time      0.3931
    HAMIL1:  cpu time      0.2273: real time      0.2274
    LRDIAG:  cpu time      0.0159: real time      0.0159
    LRDIIS:  cpu time      0.8587: real time      0.8589
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      1.5667: real time      1.5671

 Broyden mixing:
  rms(total) = 0.26849E-03    rms(broyden)= 0.26849E-03
  rms(prec ) = 0.31747E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0876
  1.0293  2.8648  2.3940  2.3940  1.7560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26326018
  -V(xc)+E(xc)   XCENC  =         0.00269146
  PAW double counting   =         0.51699552       -0.50378981
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52655781
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77392081 eV

  energy without entropy =       -2.77392081


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


   POT+DIJ:  cpu time      0.3931: real time      0.3931
    HAMIL1:  cpu time      0.2281: real time      0.2282
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.8935: real time      0.8937
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      1.6025: real time      1.6028

 Broyden mixing:
  rms(total) = 0.11602E-03    rms(broyden)= 0.11602E-03
  rms(prec ) = 0.17781E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9629
  3.1184  2.5451  2.3481  1.7877  0.9891  0.9891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26333770
  -V(xc)+E(xc)   XCENC  =         0.00269212
  PAW double counting   =         0.52057347       -0.50733632
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52652930
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77393773 eV

  energy without entropy =       -2.77393773


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


   POT+DIJ:  cpu time      0.3920: real time      0.3921
    HAMIL1:  cpu time      0.2281: real time      0.2282
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.8454: real time      0.8455
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      1.5534: real time      1.5536

 Broyden mixing:
  rms(total) = 0.21530E-04    rms(broyden)= 0.21530E-04
  rms(prec ) = 0.25615E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0460
  3.1575  0.9939  0.9939  2.6525  2.5523  2.1912  1.7809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26328902
  -V(xc)+E(xc)   XCENC  =         0.00269204
  PAW double counting   =         0.51939313       -0.50616291
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52659576
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77396252 eV

  energy without entropy =       -2.77396252


----------------------------------------- Iteration    3(  10)  ---------------------------------------


   POT+DIJ:  cpu time      0.3921: real time      0.3923
    HAMIL1:  cpu time      0.2278: real time      0.2278
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.6726: real time      0.6727
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      1.3804: real time      1.3807

 Broyden mixing:
  rms(total) = 0.38682E-05    rms(broyden)= 0.38682E-05
  rms(prec ) = 0.48759E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9127
  3.1227  2.6468  2.4984  2.3009  1.7844  1.0092  1.0092  0.9303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26328955
  -V(xc)+E(xc)   XCENC  =         0.00269207
  PAW double counting   =         0.51911837       -0.50588750
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52659872
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77396534 eV

  energy without entropy =       -2.77396534


----------------------------------------- Iteration    3(  11)  ---------------------------------------


   POT+DIJ:  cpu time      0.4062: real time      0.4063
    HAMIL1:  cpu time      0.2280: real time      0.2281
    LRDIAG:  cpu time      0.0158: real time      0.0158
    LRDIIS:  cpu time      0.4410: real time      0.4411
    LRDIAG:  cpu time      0.0037: real time      0.0037
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      1.1633: real time      1.1636

 Broyden mixing:
  rms(total) = 0.58130E-06    rms(broyden)= 0.58130E-06
  rms(prec ) = 0.65506E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9638
  3.1593  2.7092  2.5171  2.5171  1.7866  1.9786  0.9767  1.0148  1.0148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.26328687
  -V(xc)+E(xc)   XCENC  =         0.00269204
  PAW double counting   =         0.51907781       -0.50584732
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -2.52659877
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77396311 eV

  energy without entropy =       -2.77396311


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


 change of polarisation eV/A/(eV/A) component  3 :     1.100     0.330     5.161
 dielectric tensor                  component  3 :     4.870     1.459    23.837


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


    FORLOC:  cpu time      0.0052: real time      0.0052
    FORNL :  cpu time      0.0306: real time      0.0306
    STRESS:  cpu time      0.1338: real time      0.1338
    FORCOR:  cpu time      0.1163: real time      0.1163
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0051: real time      0.0051
    FORNL :  cpu time      0.0305: real time      0.0305
    STRESS:  cpu time      0.1338: real time      0.1338
    FORCOR:  cpu time      0.1168: real time      0.1168
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.0539: real time      0.0539

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
     0.00664 -0.00000  0.00000           (  0.00001  0.00000  0.00000)
    -0.00000  0.00664 -0.00000           (  0.00000  0.00001 -0.00000)
     0.00000 -0.00000 -0.01423           (  0.00000 -0.00000 -0.00001)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
     0.00260 -0.00000  0.00000
    -0.00000  0.00260 -0.00000
     0.00000 -0.00000 -0.00558


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.00000      0.00000      0.00000     0.00000  0.00000 -1.26448 (  0.22640  4.00000)
      1.36723      1.36723      1.36723    -0.00000 -0.00000 -1.26448 (  0.22640  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000  0.00000 -2.52896




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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations



 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          23.836947     0.000000     0.000000
           0.000000    23.836947    -0.000000
          -0.000000    -0.000000    23.836947
 ------------------------------------------------------



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


 Linear response:
   Degrees of freedom DOF   =            1
 Linear response progress:
  Degree of freedom:   1/  1
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 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  4 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.


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



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


   POT+DIJ:  cpu time      0.8549: real time      0.8549
    HAMIL1:  cpu time      0.3189: real time      0.3190
    LRDIAG:  cpu time      0.0055: real time      0.0055
    LRDIIS:  cpu time      1.5809: real time      1.5811
    LRDIAG:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      2.7661: real time      2.7663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00591543
  -V(xc)+E(xc)   XCENC  =         0.00002911
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.01384526
  ---------------------------------------------------
  free energy    TOTEN  =        -0.01973158 eV

  energy without entropy =       -0.01973158


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


   POT+DIJ:  cpu time      0.8376: real time      0.8377
    HAMIL1:  cpu time      0.3191: real time      0.3191
    LRDIAG:  cpu time      0.0055: real time      0.0055
    LRDIIS:  cpu time      1.1323: real time      1.1324
    LRDIAG:  cpu time      0.0052: real time      0.0052
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      2.4006: real time      2.4009

 Broyden mixing:
  rms(total) = 0.46559E+00    rms(broyden)= 0.46558E+00
  rms(prec ) = 0.10711E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00591543
  -V(xc)+E(xc)   XCENC  =         0.00002911
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.01163509
  ---------------------------------------------------
  free energy    TOTEN  =        -0.01752141 eV

  energy without entropy =       -0.01752141


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


   POT+DIJ:  cpu time      0.8479: real time      0.8480
    HAMIL1:  cpu time      0.3188: real time      0.3188
    LRDIAG:  cpu time      0.0055: real time      0.0055
    LRDIIS:  cpu time      1.1960: real time      1.1961
    LRDIAG:  cpu time      0.0051: real time      0.0051
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      2.4755: real time      2.4759

 Broyden mixing:
  rms(total) = 0.27412E+00    rms(broyden)= 0.27412E+00
  rms(prec ) = 0.62201E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3846
  2.3846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00628343
  -V(xc)+E(xc)   XCENC  =         0.00002995
  PAW double counting   =         0.00117514       -0.00117465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.01105889
  ---------------------------------------------------
  free energy    TOTEN  =        -0.01731188 eV

  energy without entropy =       -0.01731188


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


   POT+DIJ:  cpu time      0.8372: real time      0.8373
    HAMIL1:  cpu time      0.3190: real time      0.3191
    LRDIAG:  cpu time      0.0055: real time      0.0055
    LRDIIS:  cpu time      1.1895: real time      1.1898
    LRDIAG:  cpu time      0.0052: real time      0.0052
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      2.4586: real time      2.4591

 Broyden mixing:
  rms(total) = 0.34766E-01    rms(broyden)= 0.34766E-01
  rms(prec ) = 0.88664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2722
  1.9474  2.5970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00681607
  -V(xc)+E(xc)   XCENC  =         0.00003250
  PAW double counting   =         0.00615615       -0.00615339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.01065054
  ---------------------------------------------------
  free energy    TOTEN  =        -0.01743135 eV

  energy without entropy =       -0.01743135


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


   POT+DIJ:  cpu time      0.8381: real time      0.8381
    HAMIL1:  cpu time      0.3187: real time      0.3187
    LRDIAG:  cpu time      0.0055: real time      0.0055
    LRDIIS:  cpu time      1.2172: real time      1.2174
    LRDIAG:  cpu time      0.0051: real time      0.0051
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      2.4868: real time      2.4872

 Broyden mixing:
  rms(total) = 0.10458E-01    rms(broyden)= 0.10458E-01
  rms(prec ) = 0.14064E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8530
  2.5739  2.1610  0.8242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00672281
  -V(xc)+E(xc)   XCENC  =         0.00003219
  PAW double counting   =         0.00638281       -0.00637977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.01074130
  ---------------------------------------------------
  free energy    TOTEN  =        -0.01742888 eV

  energy without entropy =       -0.01742888


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


   POT+DIJ:  cpu time      0.8461: real time      0.8463
    HAMIL1:  cpu time      0.3192: real time      0.3192
    LRDIAG:  cpu time      0.0055: real time      0.0055
    LRDIIS:  cpu time      1.2299: real time      1.2301
    LRDIAG:  cpu time      0.0051: real time      0.0051
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      2.5083: real time      2.5086

 Broyden mixing:
  rms(total) = 0.58427E-02    rms(broyden)= 0.58427E-02
  rms(prec ) = 0.82710E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9592
  1.0180  1.7861  2.6621  2.3706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00671796
  -V(xc)+E(xc)   XCENC  =         0.00003216
  PAW double counting   =         0.00624144       -0.00623841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.01075315
  ---------------------------------------------------
  free energy    TOTEN  =        -0.01743592 eV

  energy without entropy =       -0.01743592


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


   POT+DIJ:  cpu time      0.8369: real time      0.8371
    HAMIL1:  cpu time      0.3185: real time      0.3186
    LRDIAG:  cpu time      0.0055: real time      0.0055
    LRDIIS:  cpu time      1.2169: real time      1.2171
    LRDIAG:  cpu time      0.0051: real time      0.0051
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      2.4852: real time      2.4857

 Broyden mixing:
  rms(total) = 0.34021E-03    rms(broyden)= 0.34021E-03
  rms(prec ) = 0.86728E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8627
  2.7503  2.3986  1.0162  1.3267  1.8218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00671708
  -V(xc)+E(xc)   XCENC  =         0.00003214
  PAW double counting   =         0.00608180       -0.00607877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.01075412
  ---------------------------------------------------
  free energy    TOTEN  =        -0.01743603 eV

  energy without entropy =       -0.01743603

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2      -3.1916      0.00000
      3      -1.5896      0.00000
      4       4.7815      0.00000
      5       1.8991      0.00000
      6       0.4216      0.00000
      7      -2.3205      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0000      0.00000
     12       2.1824      0.00000
     13      -1.9731      0.00000
     14      -0.2092      0.00000
     15      -0.0000      0.00000
     16       0.9325      0.00000

 k-point   2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.1647      0.00000
      2      -1.6917      0.00000
      3      -1.7817      0.00000
      4       3.3986      0.00000
      5       0.8945      0.00000
      6       3.2709      0.00000
      7      -1.9845      0.00000
      8      -0.6961      0.00000
      9      -2.2029      0.00000
     10      -0.4023      0.00000
     11       0.1291      0.00000
     12       1.3577      0.00000
     13       1.5183      0.00000
     14      -1.7449      0.00000
     15      -0.8586      0.00000
     16      -2.9043      0.00000

 k-point   3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       1.1458      0.00000
      2      -2.4471      0.00000
      3      -1.9701      0.00000
      4       3.0965      0.00000
      5       0.7243      0.00000
      6       3.9313      0.00000
      7      -2.1084      0.00000
      8       0.8713      0.00000
      9      -2.1643      0.00000
     10      -2.2844      0.00000
     11      -3.7353      0.00000
     12      -2.5739      0.00000
     13       2.5684      0.00000
     14       3.0083      0.00000
     15      -0.3518      0.00000
     16       1.4676      0.00000

 k-point   4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point   5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.7592      0.00000
      2      -2.2332      0.00000
      3       1.7305      0.00000
      4      -0.1718      0.00000
      5      -0.1261      0.00000
      6       0.1887      0.00000
      7       0.2107      0.00000
      8       1.8834      0.00000
      9      -0.6280      0.00000
     10      -1.5944      0.00000
     11      -2.2297      0.00000
     12      -1.8425      0.00000
     13       1.5969      0.00000
     14       1.6081      0.00000
     15       0.5978      0.00000
     16      -1.8351      0.00000

 k-point   6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0000      0.00000
     10       0.0001      0.00000
     11       0.0000      0.00000
     12       0.0001      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15       0.0001      0.00000
     16       0.0001      0.00000

 k-point   7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0001      0.00000
     15      -0.0000      0.00000
     16       0.0000      0.00000

 k-point   8 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.7206      0.00000
      2       1.7208      0.00000
      3      -1.0234      0.00000
      4       1.0235      0.00000
      5       1.8440      0.00000
      6      -1.8439      0.00000
      7       0.1234      0.00000
      8      -0.1233      0.00000
      9       0.3088      0.00000
     10      -0.3086      0.00000
     11      -0.4988      0.00000
     12       0.4990      0.00000
     13      -2.3319      0.00000
     14       2.3319      0.00000
     15      -1.0247      0.00000
     16       1.0196      0.00000

 k-point   9 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.1645      0.00000
      2       1.6919      0.00000
      3      -2.1034      0.00000
      4       0.4868      0.00000
      5      -0.8943      0.00000
      6       0.6708      0.00000
      7      -1.9569      0.00000
      8       0.6963      0.00000
      9       0.8525      0.00000
     10       1.7528      0.00000
     11      -0.1291      0.00000
     12      -1.3576      0.00000
     13       0.9292      0.00000
     14      -0.7024      0.00000
     15       2.0193      0.00000
     16       1.7220      0.00000

 k-point  10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.1456      0.00000
      2       2.4473      0.00000
      3      -1.8297      0.00000
      4       0.7036      0.00000
      5      -0.7242      0.00000
      6       0.5986      0.00000
      7      -2.4212      0.00000
      8      -0.8712      0.00000
      9       2.2545      0.00000
     10       2.1944      0.00000
     11       3.7355      0.00000
     12      -1.2827      0.00000
     13       1.2884      0.00000
     14      -3.0081      0.00000
     15       0.3520      0.00000
     16      -1.4675      0.00000

 k-point  11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3      -2.1385      0.00000
      4       2.1387      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.2461      0.00000
      8      -0.2459      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0000      0.00000
     12       3.4981      0.00000
     13      -3.4980      0.00000
     14       0.0000      0.00000
     15      -0.8355      0.00000
     16       0.8357      0.00000

 k-point  12 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -0.6653      0.00000
      2       1.4462      0.00000
      3       1.3774      0.00000
      4      -2.0591      0.00000
      5      -2.5534      0.00000
      6       2.4786      0.00000
      7      -0.5290      0.00000
      8       1.0544      0.00000
      9      -1.3406      0.00000
     10       0.3982      0.00000
     11      -0.9863      0.00000
     12       2.0360      0.00000
     13      -1.0514      0.00000
     14       0.0024      0.00000
     15       2.7771      0.00000
     16       1.2860      0.00000

 k-point  13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -0.7590      0.00000
      2       2.2334      0.00000
      3      -1.7304      0.00000
      4       0.1720      0.00000
      5       0.1261      0.00000
      6      -0.1886      0.00000
      7      -0.2106      0.00000
      8      -1.8832      0.00000
      9       0.6281      0.00000
     10       1.5946      0.00000
     11       2.2298      0.00000
     12       1.8427      0.00000
     13      -1.5969      0.00000
     14      -1.6080      0.00000
     15      -0.5977      0.00000
     16       1.8353      0.00000

 k-point  14 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.6655      0.00000
      2      -1.4460      0.00000
      3      -1.3773      0.00000
      4       2.0593      0.00000
      5       2.5535      0.00000
      6      -2.4785      0.00000
      7       0.5292      0.00000
      8      -1.0543      0.00000
      9       1.3408      0.00000
     10      -0.3980      0.00000
     11       0.9864      0.00000
     12      -2.0359      0.00000
     13       1.0515      0.00000
     14      -0.0023      0.00000
     15      -2.7770      0.00000
     16      -1.2858      0.00000

 k-point  15 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.7580      0.00000
      2       3.2480      0.00000
      3      -0.2331      0.00000
      4      -2.8284      0.00000
      5      -2.6715      0.00000
      6       2.7827      0.00000
      7      -1.2304      0.00000
      8       1.2673      0.00000
      9      -0.7487      0.00000
     10       1.3528      0.00000
     11      -3.1081      0.00000
     12       3.9173      0.00000
     13       1.8479      0.00000
     14      -1.4737      0.00000
     15      -1.7832      0.00000
     16       2.6903      0.00000

 k-point  16 :      -0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.7582      0.00000
      2      -3.2479      0.00000
      3       0.2332      0.00000
      4       2.8286      0.00000
      5       2.6716      0.00000
      6      -2.7826      0.00000
      7       1.2306      0.00000
      8      -1.2672      0.00000
      9       0.7489      0.00000
     10      -1.3527      0.00000
     11       3.1081      0.00000
     12      -3.9171      0.00000
     13      -1.8478      0.00000
     14       1.4738      0.00000
     15       1.7834      0.00000
     16      -2.6901      0.00000

 k-point  17 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.1867      0.00000
      2       3.1869      0.00000
      3      -1.6961      0.00000
      4       1.6963      0.00000
      5       2.4491      0.00000
      6      -2.4491      0.00000
      7       0.8003      0.00000
      8      -0.8002      0.00000
      9      -0.3777      0.00000
     10       0.3779      0.00000
     11       4.7295      0.00000
     12      -4.7294      0.00000
     13       5.5545      0.00000
     14      -5.5543      0.00000
     15      -2.8925      0.00000
     16       2.8926      0.00000

 k-point  18 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.0001      0.00000
      2       0.0001      0.00000
      3       0.0001      0.00000
      4       0.0001      0.00000
      5       0.0001      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15       0.0004      0.00000
     16      -0.0001      0.00000


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


    FORLOC:  cpu time      0.0052: real time      0.0052
    FORNL :  cpu time      0.0351: real time      0.0351
    STRESS:  cpu time      0.1565: real time      0.1566
    FORCOR:  cpu time      0.1260: real time      0.1260
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0052: real time      0.0052
    FORNL :  cpu time      0.0351: real time      0.0351
    STRESS:  cpu time      0.1567: real time      0.1567
    FORCOR:  cpu time      0.1259: real time      0.1259
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0052: real time      0.0052
    FORNL :  cpu time      0.0351: real time      0.0351
    STRESS:  cpu time      0.1569: real time      0.1569
    FORCOR:  cpu time      0.1171: real time      0.1171
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0051: real time      0.0051
    FORNL :  cpu time      0.0351: real time      0.0351
    STRESS:  cpu time      0.1569: real time      0.1569
    FORCOR:  cpu time      0.1171: real time      0.1172
    OFIELD:  cpu time      0.0003: real time      0.0003

 INTERNAL STRAIN TENSOR  FOR ION    1  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.01957 -0.00000  0.00000
    -0.00000  0.01041  8.42265
     0.00000  8.42265  0.01041


 POSITION                   FORCE-CONSTANT FOR ION    1 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000       -13.552853     -0.000000      0.000000
      1.36723      1.36723      1.36723        13.552853      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    1 DIRECTION 1 :  -1.262  -0.000  -0.000
                   rigid augmentation           :   0.226   0.000   0.000
                   ionic contribution           :   4.000   0.000   0.000
                   Berry contribution           :  -5.489  -0.000  -0.000


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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 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 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations



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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          23.836947     0.000000     0.000000
           0.000000    23.836947    -0.000000
          -0.000000    -0.000000    23.836947
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000    -0.00000     0.00000    -0.00000     0.00000
  y     0.00000     0.00000     0.00000     0.00000    -0.00000     0.00000
  z    -0.00000    -0.00000    -0.00000     0.00000     0.00000    -0.00000

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000    -0.00000     0.00000    -0.00000     0.00000
  y     0.00000     0.00000     0.00000     0.00000    -0.00000     0.00000
  z    -0.00000    -0.00000    -0.00000     0.00000     0.00000    -0.00000
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1     0.00000     0.00000     0.00000
    2    -0.00000    -0.00000     0.00000
    3    -0.00000    -0.00000     0.00000
 ion    2
    1    -0.00000    -0.00000     0.00000
    2    -0.00000     0.00000     0.00000
    3    -0.00000     0.00000    -0.00000

 INTERNAL STRAIN TENSOR FOR ION    1 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000    -0.00000    -0.00000    -0.00000     8.42265     0.00000
  y    -0.00000    -0.00000     0.00000    -0.00000     0.00000     8.42265
  z     0.00000     0.00000    -0.00000     8.42265     0.00000    -0.00000

 INTERNAL STRAIN TENSOR FOR ION    2 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000    -8.42265    -0.00000
  y     0.00000     0.00000    -0.00000     0.00000    -0.00000    -8.42265
  z    -0.00000    -0.00000     0.00000    -8.42265    -0.00000     0.00000


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


 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z 
  1X   -13.552853   -0.000000    0.000000   13.552853    0.000000    0.000000
  1Y    -0.000000  -13.552853    0.000000    0.000000   13.552853   -0.000000
  1Z     0.000000    0.000000  -13.552853    0.000000   -0.000000   13.552853
  2X    13.552853    0.000000    0.000000  -13.552853   -0.000000    0.000000
  2Y     0.000000   13.552853   -0.000000   -0.000000  -13.552853    0.000000
  2Z     0.000000   -0.000000   13.552853    0.000000    0.000000  -13.552853
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =   15.358326 THz    96.499206 2PiTHz  512.298599 cm-1    63.516902 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.000000   -0.500000    0.500000  
      1.367231  1.367231  1.367231     0.000000    0.500000   -0.500000  
 
   2 f  =   15.358326 THz    96.499206 2PiTHz  512.298599 cm-1    63.516902 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.000000   -0.500000   -0.500000  
      1.367231  1.367231  1.367231     0.000000    0.500000    0.500000  
 
   3 f  =   15.358326 THz    96.499206 2PiTHz  512.298599 cm-1    63.516902 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.707107    0.000000    0.000000  
      1.367231  1.367231  1.367231    -0.707107    0.000000    0.000000  
 
   4 f  =    0.000000 THz     0.000002 2PiTHz    0.000010 cm-1     0.000001 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.024172    0.170197    0.685893  
      1.367231  1.367231  1.367231     0.024172    0.170197    0.685893  
 
   5 f/i=    0.000000 THz     0.000000 2PiTHz    0.000003 cm-1     0.000000 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.275813    0.629594   -0.165947  
      1.367231  1.367231  1.367231     0.275813    0.629594   -0.165947  
 
   6 f/i=    0.000000 THz     0.000001 2PiTHz    0.000006 cm-1     0.000001 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.650648   -0.273211    0.044864  
      1.367231  1.367231  1.367231     0.650648   -0.273211    0.044864  
 


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




 MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION
 ------------------------------------------------------
           0.000000    -0.000000    -0.000000
          -0.000000     0.000000     0.000000
          -0.000000     0.000000     0.000000
 ------------------------------------------------------


 ELASTIC MODULI CONTR FROM IONIC RELAXATION (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX          -0.0000     -0.0000      0.0000     -0.0000      0.0000      0.0000
 YY          -0.0000     -0.0000     -0.0000     -0.0000      0.0000      0.0000
 ZZ           0.0000     -0.0000     -0.0000      0.0000      0.0000     -0.0000
 XY          -0.0000     -0.0000      0.0000   -205.0838      0.0000      0.0000
 YZ           0.0000      0.0000      0.0000      0.0000   -205.0838     -0.0000
 ZX           0.0000      0.0000     -0.0000      0.0000     -0.0000   -205.0838
 --------------------------------------------------------------------------------


 PIEZOELECTRIC TENSOR IONIC CONTR  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000    -0.00000    -0.00000    -0.00000     0.00000     0.00000
  y     0.00000     0.00000    -0.00000     0.00000    -0.00000    -0.00000
  z     0.00000     0.00000    -0.00000     0.00000    -0.00000    -0.00000


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


     LOOP+:  cpu time    114.4203: real time    114.4782
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.737   0.946   0.000   1.683
    2        0.737   0.946   0.000   1.683
--------------------------------------------------
tot          1.475   1.891   0.000   3.366
 

 total amount of memory used by VASP MPI-rank0    52548. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        676. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       2578. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      114.706
                            User time (sec):      112.853
                          System time (sec):        1.853
                         Elapsed time (sec):      115.033
  
                   Maximum memory used (kb):      188656.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       699591
                          Major page faults:           64
                 Voluntary context switches:          410
