 vasp.6.6.1 17Jul2026 (build Oct 13 2026 06:15:48) complex                      
  
 executed on             LinuxIFC date 2026.10.30  22:25:28
 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 = nacl-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 = 24
   LH5 = .TRUE.
   LEPSILON = .TRUE.
   LRPA = .FALSE.
   NPAR = 1

 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE Na 08Apr2002                  
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   SHA256 =  9f1b6e6ed4247ac726a768b330d26d7667cc3c95a39ff49c1d064c2d9dcce931 Cl/POTCAR             
   COPYR  = (c) Copyright 06Sep2000 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 =Cl: s2p5                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   409.7259 eV,   30.1140 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cl 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)                               
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  356.192                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.945    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.020    radius for radial grids                                                     
   RDEPT  =    1.678    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2751.1850   2.0000                                                             
     2  0  0.50      -252.6861   2.0000                                                             
     2  1  1.50      -191.6157   6.0000                                                             
     3  0  0.50       -20.6916   2.0000                                                             
     3  1  0.50        -8.5949   5.0000                                                             
     3  2  1.50        -8.1635   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -20.6915656     23  1.900                                                                 
     0    -22.0521482     23  1.900                                                                 
     1     -8.5948577     23  1.900                                                                 
     1     -5.3847331     23  1.900                                                                 
     2     -8.1634956     23  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
 
 POTCAR:    PAW_PBE Na 08Apr2002                  
   SHA256 =  28de979e29d3a0ce6b912090ec41d2d3fb15239b988ee49a7215736a384d2747 Na/POTCAR             
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Na: s1p0                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =     5.1581 eV,    0.3791 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Na 08Apr2002                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.800    partial core radius                                                         
   POMASS =   22.990; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    2.200    outmost cutoff radius                                                       
   RWIGS  =    3.320; RWIGS  =    1.757    wigner-seitz radius (au A)                               
   ENMAX  =  101.968; ENMIN  =   76.476 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  250.695                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.245    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.259    radius for radial grids                                                     
   RDEPT  =    2.115    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1033.6933   2.0000                                                             
     2  0  0.50       -56.7526   2.0000                                                             
     2  1  1.50       -28.6721   6.0000                                                             
     3  0  0.50        -2.7440   1.0000                                                             
     3  1  0.50        -1.3606   0.0000                                                             
     3  2  1.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -2.7439560     23  2.200                                                                 
     0     27.2116520     23  2.200                                                                 
     1     -1.3605826     23  2.200                                                                 
     2     -1.3605826     23  2.200                                                                 
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  1       EATOM= -409.7259
 kinetic energy error for atom=    0.0017 (will be added to EATOM!!)
  PAW_PBE Na 08Apr2002                  :
 energy of atom  2       EATOM=   -5.1581
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
 
 
 POSCAR: Cl Na
  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  0.500  0.500  0.500-   2 2.85   2 2.85   2 2.85   2 2.85   2 2.85   2 2.85
   2  0.000  0.000  0.000-   1 2.85   1 2.85   1 2.85   1 2.85   1 2.85   1 2.85
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.8500000000,   2.8500000000)
 A2 = (   2.8500000000,   0.0000000000,   2.8500000000)
 A3 = (   2.8500000000,   2.8500000000,   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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


The dynamic configuration has the point symmetry O_h .


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


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

                                     Primitive cell                                     

  volume of cell :      46.2983

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.850000000  2.850000000    -0.175438596  0.175438596  0.175438596
     2.850000000  0.000000000  2.850000000     0.175438596 -0.175438596  0.175438596
     2.850000000  2.850000000  0.000000000     0.175438596  0.175438596 -0.175438596

  length of vectors
     4.030508653  4.030508653  4.030508653     0.303868563  0.303868563  0.303868563

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.500000000
     0.000000000  0.000000000  0.000000000

  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)
    -0.043859649  0.043859649  0.043859649     0.250000000 -0.000000000 -0.000000000
     0.043859649 -0.043859649  0.043859649    -0.000000000  0.250000000  0.000000000
     0.043859649  0.043859649 -0.043859649     0.000000000  0.000000000  0.250000000

  Length of vectors
     0.075967141  0.075967141  0.075967141

  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
 -0.043860  0.043860  0.043860      8.000000
 -0.087719  0.087719  0.087719      4.000000
  0.000000  0.000000  0.087719      6.000000
 -0.043860  0.043860  0.131579     24.000000
  0.087719 -0.087719  0.000000     12.000000
  0.000000  0.000000  0.175439      3.000000
  0.175439 -0.087719  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
 -0.250000 -0.000000 -0.000000    0.01562500   2 t-inv F
  0.000000  0.250000  0.000000    0.01562500   2 t-inv F
 -0.000000 -0.250000 -0.000000    0.01562500   2 t-inv F
  0.000000  0.000000  0.250000    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 -0.250000 -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
 -0.250000 -0.250000 -0.000000    0.01562500   4 t-inv F
  0.000000  0.250000  0.250000    0.01562500   4 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 -0.000000 -0.250000    0.01562500   4 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
 -0.000000 -0.500000 -0.250000    0.01562500   5 t-inv F
  0.250000  0.000000  0.500000    0.01562500   5 t-inv F
 -0.250000 -0.000000 -0.500000    0.01562500   5 t-inv F
  0.250000  0.250000 -0.250000    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
 -0.500000 -0.250000 -0.500000    0.01562500   5 t-inv F
  0.250000  0.500000 -0.000000    0.01562500   5 t-inv F
 -0.250000 -0.500000  0.000000    0.01562500   5 t-inv F
  0.250000 -0.250000 -0.250000    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
 -0.500000 -0.500000 -0.250000    0.01562500   5 t-inv F
 -0.000000  0.250000  0.500000    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 -0.250000  0.250000    0.01562500   5 t-inv F
  0.250000  0.500000  0.500000    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  0.000000 -0.250000    0.01562500   5 t-inv F
  0.250000 -0.250000 -0.000000    0.01562500   6 t-inv F
  0.000000 -0.250000  0.250000    0.01562500   6 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 -0.000000  0.250000    0.01562500   6 t-inv F
  0.250000  0.250000  0.500000    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  0.500000  0.250000    0.01562500   6 t-inv F
 -0.500000 -0.250000 -0.250000    0.01562500   6 t-inv F
  0.500000  0.250000  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 -0.500000 -0.250000    0.01562500   8 t-inv F
  0.250000 -0.250000  0.500000    0.01562500   8 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  0.250000    0.01562500   8 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=     24
   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 =  32768
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  34654
   dimension x,y,z NGX =    32 NGY =   32 NGZ =   32
   dimension x,y,z NGXF=    64 NGYF=   64 NGZF=   64
   support grid    NGXF=    64 NGYF=   64 NGZF=   64
   ions per type =               1   1
   NGX,Y,Z   is equivalent  to a cutoff of  13.20, 13.20, 13.20 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.40, 26.40, 26.40 a.u.

 SYSTEM =  nacl-response                           
 POSCAR =  Cl Na                                   

 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.   7.71  7.71  7.71*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  356.2 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   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=  -0.371E-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 =  35.45 22.99
  Ionic Valenz
   ZVAL   =   7.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  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 =  0.10E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      23.15       156.22
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.911836  1.723120 11.312489  0.831445
  Thomas-Fermi vector in A             =   2.036161
 
 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           20
 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 :       46.30
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.850000000  2.850000000    -0.175438596  0.175438596  0.175438596
     2.850000000  0.000000000  2.850000000     0.175438596 -0.175438596  0.175438596
     2.850000000  2.850000000  0.000000000     0.175438596  0.175438596 -0.175438596

  length of vectors
     4.030508653  4.030508653  4.030508653     0.303868563  0.303868563  0.303868563


 
 k-points in units of 2pi/SCALE and weight: Small response tutorial mesh; not a conv
   0.00000000  0.00000000  0.00000000       0.016
  -0.04385965  0.04385965  0.04385965       0.125
  -0.08771930  0.08771930  0.08771930       0.062
   0.00000000  0.00000000  0.08771930       0.094
  -0.04385965  0.04385965  0.13157895       0.375
   0.08771930 -0.08771930  0.00000000       0.188
   0.00000000  0.00000000  0.17543860       0.047
   0.17543860 -0.08771930  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) 
   0.50000000  0.50000000  0.50000000
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   2.85000000  2.85000000  2.85000000
   0.00000000  0.00000000  0.00000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1363
 k-point     2 :   0.2500 0.0000 0.0000  plane waves:    1363
 k-point     3 :   0.5000 0.0000 0.0000  plane waves:    1380
 k-point     4 :   0.2500 0.2500 0.0000  plane waves:    1355
 k-point     5 :   0.5000 0.2500 0.0000  plane waves:    1359
 k-point     6 :  -0.2500 0.2500 0.0000  plane waves:    1360
 k-point     7 :   0.5000 0.5000 0.0000  plane waves:    1362
 k-point     8 :  -0.2500 0.5000 0.2500  plane waves:    1348

 maximum and minimum number of plane-waves per node :      1380     1348

 maximum number of plane-waves:      1380
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -8   IYMIN=   -8   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    61280. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       1457. kBytes
   fftplans                                :       9204. kBytes
   grid                                    :      16334. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       4279. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 64   NGY  = 64   NGZ  = 64)
  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        33405 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.494
 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      0.1459: real time      0.1485
    SETDIJ:  cpu time      0.0892: real time      0.0892
     EDDAV:  cpu time      0.3070: real time      0.3139
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.5427: real time      0.5522

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.3340583E+02  (-0.2897593E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =       -93.18493666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.34260423
  PAW double counting   =       365.15170340     -327.75694436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.55548317
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        33.40583047 eV

  energy without entropy =       33.40583047  energy(sigma->0) =       33.40583047


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




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


     EDDAV:  cpu time      0.3578: real time      0.3581
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3580: real time      0.3583

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3840659E+02  (-0.3648190E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =       -93.18493666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.34260423
  PAW double counting   =       365.15170340     -327.75694436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -40.96207731
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.00076367 eV

  energy without entropy =       -5.00076367  energy(sigma->0) =       -5.00076367


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




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


     EDDAV:  cpu time      0.3638: real time      0.3639
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3640: real time      0.3640

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2008773E+01  (-0.2000038E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =       -93.18493666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.34260423
  PAW double counting   =       365.15170340     -327.75694436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -42.97085064
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.00953700 eV

  energy without entropy =       -7.00953700  energy(sigma->0) =       -7.00953700


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




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


     EDDAV:  cpu time      0.3256: real time      0.3256
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3258: real time      0.3258

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1038228E-01  (-0.1038161E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =       -93.18493666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.34260423
  PAW double counting   =       365.15170340     -327.75694436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -42.98123291
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.01991928 eV

  energy without entropy =       -7.01991928  energy(sigma->0) =       -7.01991928


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




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


     EDDAV:  cpu time      0.3610: real time      0.3610
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0216: real time      0.0228
    MIXING:  cpu time      0.0073: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time      0.3898: real time      0.3910

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1060305E-03  (-0.1060296E-03)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9664197 magnetization 

 Broyden mixing:
  rms(total) = 0.21410E+00    rms(broyden)= 0.21410E+00
  rms(prec ) = 0.75947E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =       -93.18493666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -16.34260423
  PAW double counting   =       365.15170340     -327.75694436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -42.98133894
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.02002531 eV

  energy without entropy =       -7.02002531  energy(sigma->0) =       -7.02002531


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




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


    POTLOK:  cpu time      0.1325: real time      0.1326
    SETDIJ:  cpu time      0.0886: real time      0.0886
     EDDAV:  cpu time      0.3263: real time      0.3264
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0209: real time      0.0209
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      0.5747: real time      0.5749

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.2002653E+00  (-0.3332880E-01)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9453147 magnetization 

 Broyden mixing:
  rms(total) = 0.15670E+00    rms(broyden)= 0.15670E+00
  rms(prec ) = 0.33740E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0494
  1.0494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =       -98.30751698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.91691784
  PAW double counting   =       405.78781455     -368.54635134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -37.93088387
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.81975999 eV

  energy without entropy =       -6.81975999  energy(sigma->0) =       -6.81975999


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




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


    POTLOK:  cpu time      0.1314: real time      0.1314
    SETDIJ:  cpu time      0.0887: real time      0.0887
     EDDAV:  cpu time      0.3392: real time      0.3392
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0209: real time      0.0209
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      0.5864: real time      0.5866

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.1307898E-01  (-0.8146222E-02)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9347039 magnetization 

 Broyden mixing:
  rms(total) = 0.11097E+00    rms(broyden)= 0.11097E+00
  rms(prec ) = 0.15989E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3447
  1.4437  3.2457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =      -101.01598727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.64394950
  PAW double counting   =       454.56727321     -417.40054526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -35.40756767
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.80668101 eV

  energy without entropy =       -6.80668101  energy(sigma->0) =       -6.80668101


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




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


    POTLOK:  cpu time      0.1313: real time      0.1313
    SETDIJ:  cpu time      0.0886: real time      0.0886
     EDDAV:  cpu time      0.3291: real time      0.3291
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0209: real time      0.0209
    MIXING:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      0.5767: real time      0.5767

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5035618E-02  (-0.1132765E-02)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9359583 magnetization 

 Broyden mixing:
  rms(total) = 0.40331E-01    rms(broyden)= 0.40331E-01
  rms(prec ) = 0.45843E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5805
  2.7997  1.4281  0.5138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =      -101.55616098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.49986594
  PAW double counting   =       516.81727205     -479.64951857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -35.01753867
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.81171663 eV

  energy without entropy =       -6.81171663  energy(sigma->0) =       -6.81171663


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




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


    POTLOK:  cpu time      0.1314: real time      0.1314
    SETDIJ:  cpu time      0.0887: real time      0.0888
     EDDAV:  cpu time      0.3348: real time      0.3349
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0209: real time      0.0209
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      0.5823: real time      0.5824

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.1600070E-03  (-0.2169596E-04)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9355600 magnetization 

 Broyden mixing:
  rms(total) = 0.25746E-01    rms(broyden)= 0.25746E-01
  rms(prec ) = 0.28220E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9649
  2.7305  2.7305  1.0854  1.3133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =      -101.59136255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.50471885
  PAW double counting   =       510.38925548     -473.22260973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -34.97621646
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.81155662 eV

  energy without entropy =       -6.81155662  energy(sigma->0) =       -6.81155662


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




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


    POTLOK:  cpu time      0.1317: real time      0.1317
    SETDIJ:  cpu time      0.0887: real time      0.0887
     EDDAV:  cpu time      0.3351: real time      0.3352
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0209: real time      0.0209
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      0.5829: real time      0.5830

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3568299E-04  (-0.2491623E-04)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9350057 magnetization 

 Broyden mixing:
  rms(total) = 0.49947E-02    rms(broyden)= 0.49947E-02
  rms(prec ) = 0.55693E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7209
  2.8991  2.5964  1.3259  1.0127  0.7704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =      -101.66766054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.50502976
  PAW double counting   =       495.58978831     -458.42009186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -34.90269394
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.81159231 eV

  energy without entropy =       -6.81159231  energy(sigma->0) =       -6.81159231


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




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


    POTLOK:  cpu time      0.1316: real time      0.1317
    SETDIJ:  cpu time      0.0890: real time      0.0890
     EDDAV:  cpu time      0.3630: real time      0.3630
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.5841: real time      0.5842

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.8967198E-06  (-0.6587181E-06)
 number of electron       7.9999998 magnetization 
 augmentation part       -0.9350057 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.04851993
  Ewald energy   TEWEN  =      -308.83673812
  -Hartree energ DENC   =      -101.66673910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.50382799
  PAW double counting   =       496.98283950     -459.81309162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -34.90486769
  atomic energy  EATOM  =       414.88231367
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.81159141 eV

  energy without entropy =       -6.81159141  energy(sigma->0) =       -6.81159141


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




 average (electrostatic) potential at core
  the test charge radii are     0.9406  1.1212
  (the norm of the test charge is              1.0000)
       1 -93.4817       2 -41.2940
 
 
 
 E-fermi :  -0.4052     XC(G=0):  -7.8379     alpha+bet : -8.0340

 val. band max:       -0.7090140476   @ k =   0.0000   0.0000   0.0000
 cond. band min:       4.2649548053   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.9739688528
 Fermi energy:        -0.4051879642

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.2943      2.00000
      2      -0.7090      2.00000
      3      -0.7090      2.00000
      4      -0.7090      2.00000
      5       4.2650      0.00000
      6      10.3745      0.00000
      7      10.3745      0.00000
      8      10.3745      0.00000
      9      12.4936      0.00000
     10      12.4936      0.00000
     11      14.0469      0.00000
     12      15.4550      0.00000
     13      15.4550      0.00000
     14      15.4550      0.00000
     15      22.5032      0.00000
     16      25.4125      0.00000
     17      25.4125      0.00000
     18      25.4125      0.00000
     19      25.9966      0.00000
     20      25.9966      0.00000
     21      25.9966      0.00000
     22      26.6266      0.00000
     23      29.4012      0.00000
     24      29.4012      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.1575      2.00000
      2      -1.7522      2.00000
      3      -0.8340      2.00000
      4      -0.8340      2.00000
      5       5.7209      0.00000
      6       9.2169      0.00000
      7      10.5852      0.00000
      8      10.5852      0.00000
      9      12.3867      0.00000
     10      12.3867      0.00000
     11      14.4636      0.00000
     12      17.9717      0.00000
     13      18.0532      0.00000
     14      18.0532      0.00000
     15      19.7497      0.00000
     16      21.0496      0.00000
     17      21.0496      0.00000
     18      24.1751      0.00000
     19      26.2895      0.00000
     20      26.2895      0.00000
     21      26.6074      0.00000
     22      29.2115      0.00000
     23      29.5315      0.00000
     24      29.5315      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.0125      2.00000
      2      -2.5386      2.00000
      3      -0.9516      2.00000
      4      -0.9516      2.00000
      5       6.4946      0.00000
      6       9.6445      0.00000
      7      10.1252      0.00000
      8      10.1252      0.00000
      9      14.0488      0.00000
     10      15.2649      0.00000
     11      15.2649      0.00000
     12      16.2903      0.00000
     13      16.2903      0.00000
     14      16.4094      0.00000
     15      22.6409      0.00000
     16      22.6409      0.00000
     17      22.6507      0.00000
     18      22.6507      0.00000
     19      23.4196      0.00000
     20      26.0550      0.00000
     21      26.2044      0.00000
     22      26.6047      0.00000
     23      29.5004      0.00000
     24      29.5004      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.1173      2.00000
      2      -1.7202      2.00000
      3      -1.0120      2.00000
      4      -1.0120      2.00000
      5       6.1928      0.00000
      6       8.4178      0.00000
      7       9.9725      0.00000
      8      11.5898      0.00000
      9      11.5898      0.00000
     10      13.2903      0.00000
     11      16.9685      0.00000
     12      16.9686      0.00000
     13      18.1633      0.00000
     14      18.5472      0.00000
     15      20.3046      0.00000
     16      20.3046      0.00000
     17      20.4159      0.00000
     18      23.8863      0.00000
     19      24.6529      0.00000
     20      25.8634      0.00000
     21      26.5639      0.00000
     22      29.1903      0.00000
     23      29.1903      0.00000
     24      29.8432      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -12.9781      2.00000
      2      -2.2076      2.00000
      3      -1.4362      2.00000
      4      -1.1229      2.00000
      5       7.3592      0.00000
      6       8.4345      0.00000
      7       9.3123      0.00000
      8      11.3059      0.00000
      9      12.9802      0.00000
     10      15.4021      0.00000
     11      16.0568      0.00000
     12      16.4477      0.00000
     13      17.3475      0.00000
     14      19.0599      0.00000
     15      20.1589      0.00000
     16      21.7130      0.00000
     17      22.9792      0.00000
     18      23.7955      0.00000
     19      24.8660      0.00000
     20      24.8989      0.00000
     21      26.5659      0.00000
     22      26.5885      0.00000
     23      27.2176      0.00000
     24      28.6557      0.00000

 k-point     6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.0205      2.00000
      2      -2.0891      2.00000
      3      -1.4634      2.00000
      4      -0.9540      2.00000
      5       7.3388      0.00000
      6       8.9010      0.00000
      7       9.1152      0.00000
      8      10.9121      0.00000
      9      12.4302      0.00000
     10      14.8023      0.00000
     11      15.7071      0.00000
     12      16.7071      0.00000
     13      17.6185      0.00000
     14      19.4915      0.00000
     15      20.4185      0.00000
     16      22.1162      0.00000
     17      22.1514      0.00000
     18      22.8035      0.00000
     19      23.9681      0.00000
     20      24.8105      0.00000
     21      26.5597      0.00000
     22      26.6810      0.00000
     23      28.5340      0.00000
     24      28.8735      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -12.9423      2.00000
      2      -2.3068      2.00000
      3      -1.2818      2.00000
      4      -1.2818      2.00000
      5       6.7123      0.00000
      6       7.3906      0.00000
      7      10.3482      0.00000
      8      13.5485      0.00000
      9      13.5485      0.00000
     10      14.4563      0.00000
     11      16.0769      0.00000
     12      16.1817      0.00000
     13      16.1817      0.00000
     14      21.4384      0.00000
     15      22.0598      0.00000
     16      22.3425      0.00000
     17      22.3425      0.00000
     18      23.5249      0.00000
     19      23.5639      0.00000
     20      23.5639      0.00000
     21      23.7643      0.00000
     22      26.6113      0.00000
     23      26.6154      0.00000
     24      28.5901      0.00000

 k-point     8 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -12.9354      2.00000
      2      -1.8470      2.00000
      3      -1.8470      2.00000
      4      -1.4187      2.00000
      5       7.9649      0.00000
      6       8.8990      0.00000
      7       8.8990      0.00000
      8      10.4080      0.00000
      9      14.5794      0.00000
     10      14.5794      0.00000
     11      15.3451      0.00000
     12      16.2444      0.00000
     13      18.5541      0.00000
     14      20.7788      0.00000
     15      20.7788      0.00000
     16      21.6851      0.00000
     17      23.0804      0.00000
     18      23.3423      0.00000
     19      23.3423      0.00000
     20      23.7446      0.00000
     21      26.5907      0.00000
     22      27.8410      0.00000
     23      27.9342      0.00000
     24      29.4596      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
 47.701  50.065   0.000  -0.000   0.000   0.000  -0.000   0.000
 50.065  52.548   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   9.140  -0.000  -0.000  11.335  -0.000  -0.000
 -0.000  -0.000  -0.000   9.140  -0.000  -0.000  11.335  -0.000
  0.000   0.000  -0.000  -0.000   9.140  -0.000  -0.000  11.335
  0.000   0.000  11.335  -0.000  -0.000  14.074  -0.000  -0.000
 -0.000  -0.000  -0.000  11.335  -0.000  -0.000  14.074  -0.000
  0.000   0.000  -0.000  -0.000  11.335  -0.000  -0.000  14.074
 total augmentation occupancy for first ion, spin component:           1
  1.024  -0.230   0.000   0.000   0.000   0.000   0.000   0.000
 -0.230   1.242   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   3.469   0.000  -0.000  -0.813  -0.000   0.000
  0.000   0.000   0.000   3.469  -0.000  -0.000  -0.813  -0.000
  0.000   0.000  -0.000  -0.000   3.469   0.000  -0.000  -0.813
  0.000   0.000  -0.813  -0.000   0.000   0.204   0.000  -0.000
  0.000   0.000  -0.000  -0.813  -0.000   0.000   0.204   0.000
  0.000   0.000   0.000  -0.000  -0.813  -0.000   0.000   0.204


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.587   3.579   0.000   5.166
    2        0.040   0.031   0.000   0.071
--------------------------------------------------
tot          1.627   3.610   0.000   5.237
 
    CHARGE:  cpu time      0.0190: real time      0.0190
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0338: real time      0.0338
    STRESS:  cpu time      0.1492: real time      0.1492
    FORCOR:  cpu time      0.1559: real time      0.1560
    FORHAR:  cpu time      0.0288: real time      0.0288
    MIXING:  cpu time      0.0062: real time      0.0062
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     2.04852     2.04852     2.04852
  Ewald    -102.94559  -102.94559  -102.94559    -0.00000    -0.00000     0.00000
  Hartree    33.88458    33.88458    33.88458     0.00000     0.00000     0.00000
  E(xc)     -28.55522   -28.55522   -28.55522     0.00000     0.00000     0.00000
  Local     -88.41104   -88.41104   -88.41104    -0.00001    -0.00001    -0.00001
  n-local    84.53495    84.64977    83.53848     1.16608    -0.62764     0.62763
  augment   -19.34320   -19.34320   -19.34320     0.00001     0.00001     0.00001
  Kinetic   119.83350   120.01073   116.89303     3.04989    -1.58952     1.58951
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16847    -0.16847    -0.16847    -0.00000     0.00000    -0.00000
  in kB      -5.83004    -5.83004    -5.83004    -0.00000     0.00000    -0.00000
  external pressure =       -5.83 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       46.30
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.850000000  2.850000000    -0.175438596  0.175438596  0.175438596
     2.850000000  0.000000000  2.850000000     0.175438596 -0.175438596  0.175438596
     2.850000000  2.850000000  0.000000000     0.175438596  0.175438596 -0.175438596

  length of vectors
     4.030508653  4.030508653  4.030508653     0.303868563  0.303868563  0.303868563


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.231E-12 -.460E-12 0.376E-12   -.594E-16 -.206E-15 0.315E-16   -.245E-23 -.384E-24 -.102E-23   0.931E-14 0.271E-14 -.557E-14
   0.119E-14 0.351E-15 -.820E-15   0.288E-16 -.114E-15 -.219E-15   0.536E-25 0.536E-25 0.948E-25   -.336E-16 -.336E-16 0.556E-16
 -----------------------------------------------------------------------------------------------
   -.229E-12 -.459E-12 0.375E-12   -.306E-16 -.320E-15 -.187E-15   -.240E-23 -.330E-24 -.922E-24   0.928E-14 0.268E-14 -.552E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85000      2.85000      2.85000         0.000000      0.000000     -0.000000
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.81159141 eV

  energy  without entropy=       -6.81159141  energy(sigma->0) =       -6.81159141
 


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


    POTLOK:  cpu time      0.2199: real time      0.2200


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


 
 Found     2 degrees of freedom:
  ----------------------------------------------
 
     directions for atom     1:  x 
     directions for atom     2:  x 
 Linear response reoptimize wavefunctions
 Linear response G [H, r] |phi>, progress :
  Direction:   1


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


    HAMIL1:  cpu time      0.0533: real time      0.0533
    LRDIAG:  cpu time      0.0065: real time      0.0065
    LRDIIS:  cpu time      0.5734: real time      0.5735
    --------------------------------------------
      LOOP:  cpu time      0.6333: real time      0.6334

  free energy    TOTEN  =       -29.67827058 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0523: real time      0.0526
    LRDIAG:  cpu time      0.0063: real time      0.0063
    LRDIIS:  cpu time      0.3693: real time      0.3694
    --------------------------------------------
      LOOP:  cpu time      0.4279: real time      0.4283

  free energy    TOTEN  =       -30.06556124 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0523: real time      0.0526
    LRDIAG:  cpu time      0.0050: real time      0.0050
    LRDIIS:  cpu time      0.3831: real time      0.3832
    --------------------------------------------
      LOOP:  cpu time      0.4403: real time      0.4407

  free energy    TOTEN  =       -30.08623853 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0053: real time      0.0056
    LRDIIS:  cpu time      0.3955: real time      0.3955
    --------------------------------------------
      LOOP:  cpu time      0.4008: real time      0.4011

  free energy    TOTEN  =       -30.08736555 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0053: real time      0.0056
    LRDIIS:  cpu time      0.4021: real time      0.4021
    --------------------------------------------
      LOOP:  cpu time      0.4074: real time      0.4077

  free energy    TOTEN  =       -30.08738177 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0053: real time      0.0056
    LRDIIS:  cpu time      0.3951: real time      0.3952
    --------------------------------------------
      LOOP:  cpu time      0.4004: real time      0.4008

  free energy    TOTEN  =       -30.08738234 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.0497: real time      0.0497
    LRDIAG:  cpu time      0.0063: real time      0.0063
    LRDIIS:  cpu time      0.5713: real time      0.5714
    --------------------------------------------
      LOOP:  cpu time      0.6272: real time      0.6274

  free energy    TOTEN  =       -29.77412941 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0500: real time      0.0503
    LRDIAG:  cpu time      0.0063: real time      0.0063
    LRDIIS:  cpu time      0.3661: real time      0.3661
    --------------------------------------------
      LOOP:  cpu time      0.4223: real time      0.4227

  free energy    TOTEN  =       -30.10581349 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0499: real time      0.0502
    LRDIAG:  cpu time      0.0050: real time      0.0050
    LRDIIS:  cpu time      0.3830: real time      0.3830
    --------------------------------------------
      LOOP:  cpu time      0.4379: real time      0.4382

  free energy    TOTEN  =       -30.12527689 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0053: real time      0.0057
    LRDIIS:  cpu time      0.3989: real time      0.3990
    --------------------------------------------
      LOOP:  cpu time      0.4042: real time      0.4047

  free energy    TOTEN  =       -30.12631422 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0053: real time      0.0056
    LRDIIS:  cpu time      0.3970: real time      0.3971
    --------------------------------------------
      LOOP:  cpu time      0.4023: real time      0.4027

  free energy    TOTEN  =       -30.12632807 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0054: real time      0.0057
    LRDIIS:  cpu time      0.3948: real time      0.3948
    --------------------------------------------
      LOOP:  cpu time      0.4001: real time      0.4005

  free energy    TOTEN  =       -30.12632857 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.0496: real time      0.0496
    LRDIAG:  cpu time      0.0063: real time      0.0063
    LRDIIS:  cpu time      0.5543: real time      0.5544
    --------------------------------------------
      LOOP:  cpu time      0.6102: real time      0.6103

  free energy    TOTEN  =       -26.76001884 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0500: real time      0.0504
    LRDIAG:  cpu time      0.0063: real time      0.0063
    LRDIIS:  cpu time      0.3641: real time      0.3641
    --------------------------------------------
      LOOP:  cpu time      0.4204: real time      0.4208

  free energy    TOTEN  =       -26.75799242 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.0500: real time      0.0503
    LRDIAG:  cpu time      0.0050: real time      0.0050
    LRDIIS:  cpu time      0.3696: real time      0.3697
    --------------------------------------------
      LOOP:  cpu time      0.4245: real time      0.4250

  free energy    TOTEN  =       -26.76871297 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0053: real time      0.0057
    LRDIIS:  cpu time      0.3831: real time      0.3833
    --------------------------------------------
      LOOP:  cpu time      0.3885: real time      0.3889

  free energy    TOTEN  =       -26.76974633 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0053: real time      0.0057
    LRDIIS:  cpu time      0.3807: real time      0.3808
    --------------------------------------------
      LOOP:  cpu time      0.3860: real time      0.3864

  free energy    TOTEN  =       -26.76976040 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0053: real time      0.0056
    LRDIIS:  cpu time      0.3734: real time      0.3734
    --------------------------------------------
      LOOP:  cpu time      0.3787: real time      0.3790

  free energy    TOTEN  =       -26.76976092 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       =     5.7000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.8500000000,   2.8500000000)
 A2 = (   2.8500000000,   0.0000000000,   2.8500000000)
 A3 = (   2.8500000000,   2.8500000000,   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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry 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  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


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



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


   POT+DIJ:  cpu time      0.4449: real time      0.4449
    HAMIL1:  cpu time      0.0918: real time      0.0919
    LRDIAG:  cpu time      0.0185: real time      0.0185
    LRDIIS:  cpu time      0.5709: real time      0.5710
    LRDIAG:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      1.1325: real time      1.1327

 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 =        -0.23215579
  ---------------------------------------------------
  free energy    TOTEN  =        -0.23215579 eV

  energy without entropy =       -0.23215579


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


   POT+DIJ:  cpu time      0.4419: real time      0.4420
    HAMIL1:  cpu time      0.0917: real time      0.0917
    LRDIAG:  cpu time      0.0184: real time      0.0184
    LRDIIS:  cpu time      0.3662: real time      0.3662
    LRDIAG:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      0.9247: real time      0.9249

 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 =        -0.23899456
  ---------------------------------------------------
  free energy    TOTEN  =        -0.23899456 eV

  energy without entropy =       -0.23899456


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


   POT+DIJ:  cpu time      0.4420: real time      0.4422
    HAMIL1:  cpu time      0.0918: real time      0.0918
    LRDIAG:  cpu time      0.0184: real time      0.0184
    LRDIIS:  cpu time      0.3695: real time      0.3696
    LRDIAG:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.9269: real time      0.9273

 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 =        -0.23901121
  ---------------------------------------------------
  free energy    TOTEN  =        -0.23901121 eV

  energy without entropy =       -0.23901121


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


   POT+DIJ:  cpu time      0.4525: real time      0.4526
    HAMIL1:  cpu time      0.0919: real time      0.0919
    LRDIAG:  cpu time      0.0184: real time      0.0184
    LRDIIS:  cpu time      0.3863: real time      0.3863
    LRDIAG:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.9543: real time      0.9544

 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 =        -0.23901144
  ---------------------------------------------------
  free energy    TOTEN  =        -0.23901144 eV

  energy without entropy =       -0.23901144


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


 change of polarisation eV/A/(eV/A) component  1 :     0.478     0.114     0.041
 dielectric tensor                  component  1 :     2.868     0.446     0.158


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


 Linear response to external field (no local field effect), progress :
  Direction:   2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.8500000000,   2.8500000000)
 A2 = (   2.8500000000,   0.0000000000,   2.8500000000)
 A3 = (   2.8500000000,   2.8500000000,   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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry 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  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


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



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


   POT+DIJ:  cpu time      0.4464: real time      0.4464
    HAMIL1:  cpu time      0.0916: real time      0.0916
    LRDIAG:  cpu time      0.0184: real time      0.0184
    LRDIIS:  cpu time      0.5669: real time      0.5670
    LRDIAG:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      1.1298: real time      1.1300

 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 =        -0.23137386
  ---------------------------------------------------
  free energy    TOTEN  =        -0.23137386 eV

  energy without entropy =       -0.23137386


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


   POT+DIJ:  cpu time      0.4415: real time      0.4416
    HAMIL1:  cpu time      0.0920: real time      0.0920
    LRDIAG:  cpu time      0.0185: real time      0.0185
    LRDIIS:  cpu time      0.3632: real time      0.3632
    LRDIAG:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      0.9217: real time      0.9219

 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 =        -0.23848736
  ---------------------------------------------------
  free energy    TOTEN  =        -0.23848736 eV

  energy without entropy =       -0.23848736


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


   POT+DIJ:  cpu time      0.4421: real time      0.4422
    HAMIL1:  cpu time      0.0921: real time      0.0922
    LRDIAG:  cpu time      0.0185: real time      0.0185
    LRDIIS:  cpu time      0.3673: real time      0.3674
    LRDIAG:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.9251: real time      0.9253

 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 =        -0.23850435
  ---------------------------------------------------
  free energy    TOTEN  =        -0.23850435 eV

  energy without entropy =       -0.23850435


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


   POT+DIJ:  cpu time      0.4524: real time      0.4524
    HAMIL1:  cpu time      0.0915: real time      0.0915
    LRDIAG:  cpu time      0.0185: real time      0.0185
    LRDIIS:  cpu time      0.3806: real time      0.3806
    LRDIAG:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.9481: real time      0.9482

 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 =        -0.23850458
  ---------------------------------------------------
  free energy    TOTEN  =        -0.23850458 eV

  energy without entropy =       -0.23850458


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


 change of polarisation eV/A/(eV/A) component  2 :     0.114     0.477    -0.041
 dielectric tensor                  component  2 :     0.446     2.864    -0.158


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


 Linear response to external field (no local field effect), progress :
  Direction:   3
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.8500000000,   2.8500000000)
 A2 = (   2.8500000000,   0.0000000000,   2.8500000000)
 A3 = (   2.8500000000,   2.8500000000,   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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry 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  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


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



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


   POT+DIJ:  cpu time      0.4459: real time      0.4460
    HAMIL1:  cpu time      0.0992: real time      0.0992
    LRDIAG:  cpu time      0.0185: real time      0.0185
    LRDIIS:  cpu time      0.5470: real time      0.5471
    LRDIAG:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      1.1170: real time      1.1172

 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 =        -0.17091918
  ---------------------------------------------------
  free energy    TOTEN  =        -0.17091918 eV

  energy without entropy =       -0.17091918


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


   POT+DIJ:  cpu time      0.4415: real time      0.4416
    HAMIL1:  cpu time      0.0992: real time      0.0992
    LRDIAG:  cpu time      0.0184: real time      0.0184
    LRDIIS:  cpu time      0.3594: real time      0.3595
    LRDIAG:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      0.9251: real time      0.9253

 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 =        -0.17584407
  ---------------------------------------------------
  free energy    TOTEN  =        -0.17584407 eV

  energy without entropy =       -0.17584407


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


   POT+DIJ:  cpu time      0.4416: real time      0.4416
    HAMIL1:  cpu time      0.0918: real time      0.0918
    LRDIAG:  cpu time      0.0184: real time      0.0184
    LRDIIS:  cpu time      0.3635: real time      0.3635
    LRDIAG:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.9204: real time      0.9206

 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 =        -0.17585620
  ---------------------------------------------------
  free energy    TOTEN  =        -0.17585620 eV

  energy without entropy =       -0.17585620


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


   POT+DIJ:  cpu time      0.4529: real time      0.4530
    HAMIL1:  cpu time      0.0917: real time      0.0917
    LRDIAG:  cpu time      0.0184: real time      0.0184
    LRDIIS:  cpu time      0.3740: real time      0.3741
    LRDIAG:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.9422: real time      0.9424

 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 =        -0.17585638
  ---------------------------------------------------
  free energy    TOTEN  =        -0.17585638 eV

  energy without entropy =       -0.17585638


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


 change of polarisation eV/A/(eV/A) component  3 :     0.041    -0.041     0.352
 dielectric tensor                  component  3 :     0.158    -0.158     2.375


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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.8500000000,   2.8500000000)
 A2 = (   2.8500000000,   0.0000000000,   2.8500000000)
 A3 = (   2.8500000000,   2.8500000000,   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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


The dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 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)
 ------------------------------------------------------
           2.702435    -0.000000     0.000000
          -0.000000     2.702435     0.000000
          -0.000000     0.000000     2.702435
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.8500000000,   2.8500000000)
 A2 = (   2.8500000000,   0.0000000000,   2.8500000000)
 A3 = (   2.8500000000,   2.8500000000,   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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry 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  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


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



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


   POT+DIJ:  cpu time      0.4493: real time      0.4493
    HAMIL1:  cpu time      0.1625: real time      0.1625
    LRDIAG:  cpu time      0.0217: real time      0.0218
    LRDIIS:  cpu time      0.8796: real time      0.8798
    LRDIAG:  cpu time      0.0081: real time      0.0081
    --------------------------------------------
      LOOP:  cpu time      1.5212: real time      1.5215

 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 =        -0.21160582
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21160582 eV

  energy without entropy =       -0.21160582


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


   POT+DIJ:  cpu time      0.4434: real time      0.4434
    HAMIL1:  cpu time      0.1615: real time      0.1616
    LRDIAG:  cpu time      0.0218: real time      0.0218
    LRDIIS:  cpu time      0.5642: real time      0.5642
    LRDIAG:  cpu time      0.0082: real time      0.0082
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      1.2391: real time      1.2392

 Broyden mixing:
  rms(total) = 0.11108E+00    rms(broyden)= 0.11108E+00
  rms(prec ) = 0.30572E+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 =        -0.21777542
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21777542 eV

  energy without entropy =       -0.21777542


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


   POT+DIJ:  cpu time      0.4534: real time      0.4536
    HAMIL1:  cpu time      0.1665: real time      0.1665
    LRDIAG:  cpu time      0.0218: real time      0.0218
    LRDIIS:  cpu time      0.5820: real time      0.5820
    LRDIAG:  cpu time      0.0081: real time      0.0081
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      1.2717: real time      1.2719

 Broyden mixing:
  rms(total) = 0.57653E-01    rms(broyden)= 0.57653E-01
  rms(prec ) = 0.14005E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7796
  1.7796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01090503
  -V(xc)+E(xc)   XCENC  =         0.00005403
  PAW double counting   =         0.01458894       -0.01454935
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.18155218
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19236358 eV

  energy without entropy =       -0.19236358


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


   POT+DIJ:  cpu time      0.4434: real time      0.4435
    HAMIL1:  cpu time      0.1665: real time      0.1665
    LRDIAG:  cpu time      0.0217: real time      0.0218
    LRDIIS:  cpu time      0.6006: real time      0.6006
    LRDIAG:  cpu time      0.0081: real time      0.0081
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      1.2804: real time      1.2806

 Broyden mixing:
  rms(total) = 0.19647E-01    rms(broyden)= 0.19647E-01
  rms(prec ) = 0.44056E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9271
  1.5894  2.2649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03238316
  -V(xc)+E(xc)   XCENC  =         0.00019841
  PAW double counting   =         0.05941490       -0.05922853
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16721536
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19921374 eV

  energy without entropy =       -0.19921374


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


   POT+DIJ:  cpu time      0.4429: real time      0.4430
    HAMIL1:  cpu time      0.1664: real time      0.1664
    LRDIAG:  cpu time      0.0217: real time      0.0217
    LRDIIS:  cpu time      0.5887: real time      0.5888
    LRDIAG:  cpu time      0.0081: real time      0.0081
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      1.2679: real time      1.2682

 Broyden mixing:
  rms(total) = 0.52223E-02    rms(broyden)= 0.52223E-02
  rms(prec ) = 0.64872E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2935
  1.4877  2.6964  2.6964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04192737
  -V(xc)+E(xc)   XCENC  =         0.00032474
  PAW double counting   =         0.09577462       -0.09545119
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16850566
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20978485 eV

  energy without entropy =       -0.20978485


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


   POT+DIJ:  cpu time      0.4433: real time      0.4435
    HAMIL1:  cpu time      0.1665: real time      0.1666
    LRDIAG:  cpu time      0.0217: real time      0.0217
    LRDIIS:  cpu time      0.6200: real time      0.6201
    LRDIAG:  cpu time      0.0082: real time      0.0082
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      1.2999: real time      1.3002

 Broyden mixing:
  rms(total) = 0.70442E-03    rms(broyden)= 0.70441E-03
  rms(prec ) = 0.14668E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9947
  1.0017  1.4856  2.5129  2.9786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04250063
  -V(xc)+E(xc)   XCENC  =         0.00033486
  PAW double counting   =         0.08932665       -0.08903580
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16885372
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21072864 eV

  energy without entropy =       -0.21072864


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


   POT+DIJ:  cpu time      0.4433: real time      0.4434
    HAMIL1:  cpu time      0.1663: real time      0.1663
    LRDIAG:  cpu time      0.0217: real time      0.0217
    LRDIIS:  cpu time      0.6195: real time      0.6196
    LRDIAG:  cpu time      0.0081: real time      0.0081
    MIXING:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      1.2990: real time      1.2992

 Broyden mixing:
  rms(total) = 0.45311E-04    rms(broyden)= 0.45309E-04
  rms(prec ) = 0.10020E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0512
  3.0730  0.9878  2.5340  1.4882  2.1730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04282309
  -V(xc)+E(xc)   XCENC  =         0.00034049
  PAW double counting   =         0.08899802       -0.08870962
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16901970
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21121391 eV

  energy without entropy =       -0.21121391


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


   POT+DIJ:  cpu time      0.4431: real time      0.4432
    HAMIL1:  cpu time      0.1625: real time      0.1625
    LRDIAG:  cpu time      0.0217: real time      0.0217
    LRDIIS:  cpu time      0.6227: real time      0.6229
    LRDIAG:  cpu time      0.0082: real time      0.0082
    MIXING:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      1.2987: real time      1.2990

 Broyden mixing:
  rms(total) = 0.14289E-04    rms(broyden)= 0.14285E-04
  rms(prec ) = 0.22000E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0001
  3.0525  2.6088  2.4185  0.9988  1.4610  1.4610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04282056
  -V(xc)+E(xc)   XCENC  =         0.00034063
  PAW double counting   =         0.08903546       -0.08874651
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16903780
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21122878 eV

  energy without entropy =       -0.21122878


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


   POT+DIJ:  cpu time      0.4440: real time      0.4442
    HAMIL1:  cpu time      0.1626: real time      0.1626
    LRDIAG:  cpu time      0.0217: real time      0.0217
    LRDIIS:  cpu time      0.5331: real time      0.5332
    LRDIAG:  cpu time      0.0083: real time      0.0082
    MIXING:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time      1.2102: real time      1.2105

 Broyden mixing:
  rms(total) = 0.38691E-05    rms(broyden)= 0.38681E-05
  rms(prec ) = 0.63662E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9557
  3.0663  2.5905  2.5531  1.9358  1.4840  1.0000  1.0602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04282100
  -V(xc)+E(xc)   XCENC  =         0.00034063
  PAW double counting   =         0.08906148       -0.08877228
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16903711
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21122829 eV

  energy without entropy =       -0.21122829


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


 change of polarisation eV/A/(eV/A) component  1 :     0.370     0.088     0.035
 dielectric tensor                  component  1 :     2.445     0.346     0.135


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


    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0395: real time      0.0395
    STRESS:  cpu time      0.1902: real time      0.1902
    FORCOR:  cpu time      0.1453: real time      0.1453
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0394: real time      0.0394
    STRESS:  cpu time      0.1906: real time      0.1906
    FORCOR:  cpu time      0.1452: real time      0.1452
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORNLD:  cpu time      0.0861: real time      0.0861

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
     0.00050  0.00000 -0.00000           (  0.00001 -0.00000 -0.00000)
     0.00000 -0.00038  0.00000           ( -0.00000  0.00000  0.00000)
    -0.00000  0.00000 -0.00038           ( -0.00000  0.00000  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
     0.00017  0.00000 -0.00000
     0.00000 -0.00013  0.00000
    -0.00000  0.00000 -0.00013


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      2.85000      2.85000      2.85000    -1.11540 -0.00000 -0.00000 (  0.94268  7.00000)
      0.00000      0.00000      0.00000     1.09367  0.00000  0.00000 ( -0.00766  1.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.02173 -0.00000 -0.00000




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


 Linear response to external field, progress :
  Direction:   2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.8500000000,   2.8500000000)
 A2 = (   2.8500000000,   0.0000000000,   2.8500000000)
 A3 = (   2.8500000000,   2.8500000000,   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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry 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  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


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



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


   POT+DIJ:  cpu time      0.4491: real time      0.4491
    HAMIL1:  cpu time      0.1490: real time      0.1490
    LRDIAG:  cpu time      0.0219: real time      0.0219
    LRDIIS:  cpu time      0.8833: real time      0.8834
    LRDIAG:  cpu time      0.0083: real time      0.0083
    --------------------------------------------
      LOOP:  cpu time      1.5116: real time      1.5118

 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 =        -0.21142669
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21142669 eV

  energy without entropy =       -0.21142669


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


   POT+DIJ:  cpu time      0.4577: real time      0.4578
    HAMIL1:  cpu time      0.1481: real time      0.1482
    LRDIAG:  cpu time      0.0219: real time      0.0219
    LRDIIS:  cpu time      0.5694: real time      0.5694
    LRDIAG:  cpu time      0.0081: real time      0.0081
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      1.2455: real time      1.2456

 Broyden mixing:
  rms(total) = 0.11108E+00    rms(broyden)= 0.11108E+00
  rms(prec ) = 0.30572E+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 =        -0.21777522
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21777522 eV

  energy without entropy =       -0.21777522


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


   POT+DIJ:  cpu time      0.4460: real time      0.4461
    HAMIL1:  cpu time      0.1482: real time      0.1483
    LRDIAG:  cpu time      0.0219: real time      0.0219
    LRDIIS:  cpu time      0.5479: real time      0.5479
    LRDIAG:  cpu time      0.0080: real time      0.0080
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      1.2122: real time      1.2124

 Broyden mixing:
  rms(total) = 0.57641E-01    rms(broyden)= 0.57641E-01
  rms(prec ) = 0.14004E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7794
  1.7794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01090533
  -V(xc)+E(xc)   XCENC  =         0.00005403
  PAW double counting   =         0.01458872       -0.01454913
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.18155202
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19236373 eV

  energy without entropy =       -0.19236373


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


   POT+DIJ:  cpu time      0.4448: real time      0.4450
    HAMIL1:  cpu time      0.1480: real time      0.1480
    LRDIAG:  cpu time      0.0218: real time      0.0218
    LRDIIS:  cpu time      0.5675: real time      0.5675
    LRDIAG:  cpu time      0.0082: real time      0.0082
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      1.2307: real time      1.2309

 Broyden mixing:
  rms(total) = 0.19651E-01    rms(broyden)= 0.19651E-01
  rms(prec ) = 0.44064E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9280
  1.5889  2.2670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03238134
  -V(xc)+E(xc)   XCENC  =         0.00019840
  PAW double counting   =         0.05940166       -0.05921532
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16721634
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19921295 eV

  energy without entropy =       -0.19921295


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


   POT+DIJ:  cpu time      0.4563: real time      0.4564
    HAMIL1:  cpu time      0.1487: real time      0.1487
    LRDIAG:  cpu time      0.0219: real time      0.0219
    LRDIIS:  cpu time      0.5546: real time      0.5547
    LRDIAG:  cpu time      0.0081: real time      0.0081
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      1.2300: real time      1.2303

 Broyden mixing:
  rms(total) = 0.52245E-02    rms(broyden)= 0.52245E-02
  rms(prec ) = 0.64829E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2942
  1.4876  2.6974  2.6974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04193269
  -V(xc)+E(xc)   XCENC  =         0.00032481
  PAW double counting   =         0.09578325       -0.09545976
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16850640
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20979080 eV

  energy without entropy =       -0.20979080


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


   POT+DIJ:  cpu time      0.4458: real time      0.4458
    HAMIL1:  cpu time      0.1489: real time      0.1489
    LRDIAG:  cpu time      0.0219: real time      0.0219
    LRDIIS:  cpu time      0.5855: real time      0.5858
    LRDIAG:  cpu time      0.0082: real time      0.0082
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      1.2507: real time      1.2510

 Broyden mixing:
  rms(total) = 0.70164E-03    rms(broyden)= 0.70164E-03
  rms(prec ) = 0.14802E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9944
  1.0013  1.4855  2.5123  2.9786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04249523
  -V(xc)+E(xc)   XCENC  =         0.00033479
  PAW double counting   =         0.08930478       -0.08901400
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16885290
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21072257 eV

  energy without entropy =       -0.21072257


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


   POT+DIJ:  cpu time      0.4568: real time      0.4569
    HAMIL1:  cpu time      0.1482: real time      0.1482
    LRDIAG:  cpu time      0.0220: real time      0.0220
    LRDIIS:  cpu time      0.5835: real time      0.5836
    LRDIAG:  cpu time      0.0081: real time      0.0081
    MIXING:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      1.2591: real time      1.2593

 Broyden mixing:
  rms(total) = 0.45381E-04    rms(broyden)= 0.45378E-04
  rms(prec ) = 0.10049E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0506
  3.0728  0.9876  2.5353  1.4880  2.1691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04282317
  -V(xc)+E(xc)   XCENC  =         0.00034049
  PAW double counting   =         0.08900011       -0.08871170
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16901971
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21121398 eV

  energy without entropy =       -0.21121398


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


   POT+DIJ:  cpu time      0.4456: real time      0.4457
    HAMIL1:  cpu time      0.1480: real time      0.1480
    LRDIAG:  cpu time      0.0220: real time      0.0220
    LRDIIS:  cpu time      0.6287: real time      0.6289
    LRDIAG:  cpu time      0.0081: real time      0.0081
    MIXING:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      1.2930: real time      1.2933

 Broyden mixing:
  rms(total) = 0.14799E-04    rms(broyden)= 0.14796E-04
  rms(prec ) = 0.22159E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0037
  3.0521  2.6100  2.4269  0.9983  1.4674  1.4674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04282050
  -V(xc)+E(xc)   XCENC  =         0.00034063
  PAW double counting   =         0.08903407       -0.08874514
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16903774
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21122867 eV

  energy without entropy =       -0.21122867


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


   POT+DIJ:  cpu time      0.4454: real time      0.4455
    HAMIL1:  cpu time      0.1489: real time      0.1489
    LRDIAG:  cpu time      0.0220: real time      0.0220
    LRDIIS:  cpu time      0.5377: real time      0.5378
    LRDIAG:  cpu time      0.0080: real time      0.0080
    MIXING:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time      1.2027: real time      1.2028

 Broyden mixing:
  rms(total) = 0.38787E-05    rms(broyden)= 0.38778E-05
  rms(prec ) = 0.63554E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9543
  3.0662  2.5899  2.5487  1.9304  1.4839  0.9996  1.0614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04282102
  -V(xc)+E(xc)   XCENC  =         0.00034063
  PAW double counting   =         0.08906180       -0.08877260
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16903712
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21122831 eV

  energy without entropy =       -0.21122831


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


 change of polarisation eV/A/(eV/A) component  2 :     0.082     0.370    -0.035
 dielectric tensor                  component  2 :     0.322     2.445    -0.135


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


    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0395: real time      0.0395
    STRESS:  cpu time      0.1901: real time      0.1901
    FORCOR:  cpu time      0.1560: real time      0.1560
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0395: real time      0.0395
    STRESS:  cpu time      0.1901: real time      0.1901
    FORCOR:  cpu time      0.1449: real time      0.1449
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORNLD:  cpu time      0.0861: real time      0.0861

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
     0.00001 -0.00000  0.00000           (  0.00000 -0.00000  0.00000)
     0.00000 -0.00048  0.00000           ( -0.00000 -0.00000  0.00000)
     0.00000  0.00000  0.00001           (  0.00000  0.00000  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
     0.00000 -0.00000  0.00000
     0.00000 -0.00017  0.00000
     0.00000  0.00000  0.00000


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      2.85000      2.85000      2.85000    -0.00000 -1.11540  0.00000 (  0.94268  7.00000)
      0.00000      0.00000      0.00000     0.00000  1.09367  0.00000 ( -0.00766  1.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00000 -0.02173  0.00000




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


 Linear response to external field, progress :
  Direction:   3
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.8500000000,   2.8500000000)
 A2 = (   2.8500000000,   0.0000000000,   2.8500000000)
 A3 = (   2.8500000000,   2.8500000000,   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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry 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  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


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



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


   POT+DIJ:  cpu time      0.4554: real time      0.4554
    HAMIL1:  cpu time      0.1520: real time      0.1520
    LRDIAG:  cpu time      0.0219: real time      0.0219
    LRDIIS:  cpu time      0.8800: real time      0.8801
    LRDIAG:  cpu time      0.0084: real time      0.0084
    --------------------------------------------
      LOOP:  cpu time      1.5177: real time      1.5180

 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 =        -0.21141632
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21141632 eV

  energy without entropy =       -0.21141632


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


   POT+DIJ:  cpu time      0.4442: real time      0.4443
    HAMIL1:  cpu time      0.1527: real time      0.1528
    LRDIAG:  cpu time      0.0219: real time      0.0219
    LRDIIS:  cpu time      0.5695: real time      0.5696
    LRDIAG:  cpu time      0.0083: real time      0.0083
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      1.2393: real time      1.2394

 Broyden mixing:
  rms(total) = 0.11108E+00    rms(broyden)= 0.11108E+00
  rms(prec ) = 0.30573E+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 =        -0.21777522
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21777522 eV

  energy without entropy =       -0.21777522


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


   POT+DIJ:  cpu time      0.4437: real time      0.4438
    HAMIL1:  cpu time      0.1530: real time      0.1530
    LRDIAG:  cpu time      0.0220: real time      0.0220
    LRDIIS:  cpu time      0.5687: real time      0.5688
    LRDIAG:  cpu time      0.0082: real time      0.0082
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      1.2382: real time      1.2383

 Broyden mixing:
  rms(total) = 0.57642E-01    rms(broyden)= 0.57642E-01
  rms(prec ) = 0.14004E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7793
  1.7793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01090539
  -V(xc)+E(xc)   XCENC  =         0.00005403
  PAW double counting   =         0.01458857       -0.01454898
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.18155223
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19236400 eV

  energy without entropy =       -0.19236400


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


   POT+DIJ:  cpu time      0.4438: real time      0.4439
    HAMIL1:  cpu time      0.1529: real time      0.1529
    LRDIAG:  cpu time      0.0218: real time      0.0218
    LRDIIS:  cpu time      0.5826: real time      0.5828
    LRDIAG:  cpu time      0.0083: real time      0.0083
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      1.2519: real time      1.2523

 Broyden mixing:
  rms(total) = 0.19650E-01    rms(broyden)= 0.19650E-01
  rms(prec ) = 0.44061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9277
  1.5887  2.2667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03238081
  -V(xc)+E(xc)   XCENC  =         0.00019840
  PAW double counting   =         0.05940005       -0.05921368
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16721707
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19921312 eV

  energy without entropy =       -0.19921312


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


   POT+DIJ:  cpu time      0.4547: real time      0.4547
    HAMIL1:  cpu time      0.1527: real time      0.1527
    LRDIAG:  cpu time      0.0219: real time      0.0219
    LRDIIS:  cpu time      0.5707: real time      0.5709
    LRDIAG:  cpu time      0.0085: real time      0.0085
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      1.2512: real time      1.2514

 Broyden mixing:
  rms(total) = 0.52211E-02    rms(broyden)= 0.52211E-02
  rms(prec ) = 0.64822E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2909
  1.4869  2.6930  2.6930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04193100
  -V(xc)+E(xc)   XCENC  =         0.00032478
  PAW double counting   =         0.09577671       -0.09545327
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16850536
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20978814 eV

  energy without entropy =       -0.20978814


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


   POT+DIJ:  cpu time      0.4455: real time      0.4456
    HAMIL1:  cpu time      0.1528: real time      0.1529
    LRDIAG:  cpu time      0.0218: real time      0.0218
    LRDIIS:  cpu time      0.5999: real time      0.6000
    LRDIAG:  cpu time      0.0082: real time      0.0082
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      1.2708: real time      1.2711

 Broyden mixing:
  rms(total) = 0.70224E-03    rms(broyden)= 0.70224E-03
  rms(prec ) = 0.14691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9944
  1.0011  1.4855  2.5127  2.9782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04249786
  -V(xc)+E(xc)   XCENC  =         0.00033484
  PAW double counting   =         0.08932107       -0.08903023
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16885429
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21072647 eV

  energy without entropy =       -0.21072647


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


   POT+DIJ:  cpu time      0.4447: real time      0.4447
    HAMIL1:  cpu time      0.1527: real time      0.1528
    LRDIAG:  cpu time      0.0219: real time      0.0219
    LRDIIS:  cpu time      0.5956: real time      0.5957
    LRDIAG:  cpu time      0.0083: real time      0.0083
    MIXING:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      1.2659: real time      1.2662

 Broyden mixing:
  rms(total) = 0.45439E-04    rms(broyden)= 0.45436E-04
  rms(prec ) = 0.10059E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0501
  3.0722  0.9878  2.5368  1.4880  2.1655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04282311
  -V(xc)+E(xc)   XCENC  =         0.00034049
  PAW double counting   =         0.08900017       -0.08871176
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16901966
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21121388 eV

  energy without entropy =       -0.21121388


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


   POT+DIJ:  cpu time      0.4437: real time      0.4437
    HAMIL1:  cpu time      0.1527: real time      0.1527
    LRDIAG:  cpu time      0.0218: real time      0.0218
    LRDIIS:  cpu time      0.6256: real time      0.6257
    LRDIAG:  cpu time      0.0082: real time      0.0082
    MIXING:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      1.2947: real time      1.2949

 Broyden mixing:
  rms(total) = 0.14836E-04    rms(broyden)= 0.14833E-04
  rms(prec ) = 0.22193E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0055
  3.0517  2.6131  2.4324  0.9983  1.4687  1.4687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04282055
  -V(xc)+E(xc)   XCENC  =         0.00034063
  PAW double counting   =         0.08903422       -0.08874528
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16903774
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21122872 eV

  energy without entropy =       -0.21122872


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


   POT+DIJ:  cpu time      0.4440: real time      0.4440
    HAMIL1:  cpu time      0.1527: real time      0.1527
    LRDIAG:  cpu time      0.0218: real time      0.0218
    LRDIIS:  cpu time      0.5303: real time      0.5305
    LRDIAG:  cpu time      0.0082: real time      0.0082
    MIXING:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time      1.1997: real time      1.2000

 Broyden mixing:
  rms(total) = 0.38821E-05    rms(broyden)= 0.38812E-05
  rms(prec ) = 0.63413E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9546
  3.0663  2.5886  2.5477  1.9333  1.4839  0.9996  1.0624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04282101
  -V(xc)+E(xc)   XCENC  =         0.00034063
  PAW double counting   =         0.08906194       -0.08877274
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.16903712
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21122830 eV

  energy without entropy =       -0.21122830


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


 change of polarisation eV/A/(eV/A) component  3 :     0.029     0.019     0.370
 dielectric tensor                  component  3 :     0.112     0.075     2.445


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


    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0396: real time      0.0396
    STRESS:  cpu time      0.1904: real time      0.1904
    FORCOR:  cpu time      0.1434: real time      0.1435
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0396: real time      0.0396
    STRESS:  cpu time      0.1903: real time      0.1903
    FORCOR:  cpu time      0.1434: real time      0.1434
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORNLD:  cpu time      0.0857: real time      0.0858

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
     0.00001 -0.00000  0.00000           (  0.00000 -0.00000 -0.00000)
    -0.00000  0.00001 -0.00000           ( -0.00000  0.00000  0.00000)
     0.00000 -0.00000 -0.00048           ( -0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
     0.00000 -0.00000  0.00000
    -0.00000  0.00000 -0.00000
     0.00000 -0.00000 -0.00016


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      2.85000      2.85000      2.85000     0.00000  0.00000 -1.11540 (  0.94268  7.00000)
      0.00000      0.00000      0.00000     0.00000  0.00000  1.09367 ( -0.00766  1.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000  0.00000 -0.02173




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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.8500000000,   2.8500000000)
 A2 = (   2.8500000000,   0.0000000000,   2.8500000000)
 A3 = (   2.8500000000,   2.8500000000,   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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


The dynamic configuration has the point symmetry O_h .


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



 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           2.445408    -0.000000    -0.000000
          -0.000000     2.445408     0.000000
          -0.000000     0.000000     2.445408
 ------------------------------------------------------



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


 Linear response:
   Degrees of freedom DOF   =            2
 Linear response progress:
  Degree of freedom:   1/  2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.8500000000,   2.8500000000)
 A2 = (   2.8500000000,   0.0000000000,   2.8500000000)
 A3 = (   2.8500000000,   2.8500000000,   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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry 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  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


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



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


   POT+DIJ:  cpu time      0.9694: real time      0.9695
    HAMIL1:  cpu time      0.1464: real time      0.1464
    LRDIAG:  cpu time      0.0084: real time      0.0084
    LRDIIS:  cpu time      0.7374: real time      0.7376
    LRDIAG:  cpu time      0.0080: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time      1.8703: real time      1.8705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.09812765
  -V(xc)+E(xc)   XCENC  =         0.00033040
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.09468525
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19248249 eV

  energy without entropy =       -0.19248249


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


   POT+DIJ:  cpu time      0.9680: real time      0.9681
    HAMIL1:  cpu time      0.1464: real time      0.1465
    LRDIAG:  cpu time      0.0084: real time      0.0084
    LRDIIS:  cpu time      0.5614: real time      0.5615
    LRDIAG:  cpu time      0.0080: real time      0.0080
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      1.7496: real time      1.7498

 Broyden mixing:
  rms(total) = 0.31544E+00    rms(broyden)= 0.31516E+00
  rms(prec ) = 0.94262E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.09812765
  -V(xc)+E(xc)   XCENC  =         0.00033040
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.09609452
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19389177 eV

  energy without entropy =       -0.19389177


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


   POT+DIJ:  cpu time      0.9674: real time      0.9675
    HAMIL1:  cpu time      0.1456: real time      0.1456
    LRDIAG:  cpu time      0.0084: real time      0.0084
    LRDIIS:  cpu time      0.5869: real time      0.5870
    LRDIAG:  cpu time      0.0080: real time      0.0080
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      1.7737: real time      1.7740

 Broyden mixing:
  rms(total) = 0.15307E+00    rms(broyden)= 0.15305E+00
  rms(prec ) = 0.48676E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5405
  1.5405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.10118984
  -V(xc)+E(xc)   XCENC  =         0.00034223
  PAW double counting   =        -0.00000070        0.00000068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.09375560
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19460322 eV

  energy without entropy =       -0.19460322


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


   POT+DIJ:  cpu time      0.9784: real time      0.9785
    HAMIL1:  cpu time      0.1455: real time      0.1455
    LRDIAG:  cpu time      0.0084: real time      0.0084
    LRDIIS:  cpu time      0.5795: real time      0.5796
    LRDIAG:  cpu time      0.0080: real time      0.0080
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      1.7774: real time      1.7776

 Broyden mixing:
  rms(total) = 0.61023E-01    rms(broyden)= 0.61021E-01
  rms(prec ) = 0.14575E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1231
  1.3864  2.8598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.10351663
  -V(xc)+E(xc)   XCENC  =         0.00035218
  PAW double counting   =         0.00000206       -0.00000216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.09210471
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19526927 eV

  energy without entropy =       -0.19526927


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


   POT+DIJ:  cpu time      0.9681: real time      0.9683
    HAMIL1:  cpu time      0.1465: real time      0.1465
    LRDIAG:  cpu time      0.0084: real time      0.0084
    LRDIIS:  cpu time      0.5837: real time      0.5837
    LRDIAG:  cpu time      0.0080: real time      0.0080
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      1.7722: real time      1.7724

 Broyden mixing:
  rms(total) = 0.25772E-01    rms(broyden)= 0.25771E-01
  rms(prec ) = 0.31878E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6343
  2.7362  1.5597  0.6071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.10357037
  -V(xc)+E(xc)   XCENC  =         0.00035362
  PAW double counting   =         0.00000248       -0.00000265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.09218323
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19540014 eV

  energy without entropy =       -0.19540014


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


   POT+DIJ:  cpu time      0.9676: real time      0.9679
    HAMIL1:  cpu time      0.1465: real time      0.1465
    LRDIAG:  cpu time      0.0084: real time      0.0084
    LRDIIS:  cpu time      0.6209: real time      0.6210
    LRDIAG:  cpu time      0.0080: real time      0.0080
    MIXING:  cpu time      0.0063: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      1.8089: real time      1.8094

 Broyden mixing:
  rms(total) = 0.19405E-01    rms(broyden)= 0.19405E-01
  rms(prec ) = 0.23910E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9452
  1.0129  1.4697  2.8510  2.4471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.10354832
  -V(xc)+E(xc)   XCENC  =         0.00035348
  PAW double counting   =         0.00000178       -0.00000194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.09219468
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19538969 eV

  energy without entropy =       -0.19538969


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


   POT+DIJ:  cpu time      0.9688: real time      0.9691
    HAMIL1:  cpu time      0.1465: real time      0.1465
    LRDIAG:  cpu time      0.0084: real time      0.0084
    LRDIIS:  cpu time      0.5808: real time      0.5808
    LRDIAG:  cpu time      0.0080: real time      0.0080
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      1.7700: real time      1.7704

 Broyden mixing:
  rms(total) = 0.16322E-02    rms(broyden)= 0.16321E-02
  rms(prec ) = 0.19756E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7763
  2.8867  2.6007  1.4726  0.9609  0.9609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.10355682
  -V(xc)+E(xc)   XCENC  =         0.00035333
  PAW double counting   =        -0.00000004       -0.00000013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.09217349
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19537715 eV

  energy without entropy =       -0.19537715


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


   POT+DIJ:  cpu time      0.9780: real time      0.9782
    HAMIL1:  cpu time      0.1463: real time      0.1464
    LRDIAG:  cpu time      0.0083: real time      0.0083
    LRDIIS:  cpu time      0.6205: real time      0.6206
    LRDIAG:  cpu time      0.0080: real time      0.0080
    MIXING:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      1.8189: real time      1.8193

 Broyden mixing:
  rms(total) = 0.15984E-02    rms(broyden)= 0.15984E-02
  rms(prec ) = 0.18056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8698
  3.0383  2.3521  2.3521  1.4499  1.0396  0.9867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.10355164
  -V(xc)+E(xc)   XCENC  =         0.00035331
  PAW double counting   =        -0.00000001       -0.00000016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.09217734
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19537583 eV

  energy without entropy =       -0.19537583


----------------------------------------- Iteration    4(   9)  ---------------------------------------


   POT+DIJ:  cpu time      0.9666: real time      0.9668
    HAMIL1:  cpu time      0.1465: real time      0.1465
    LRDIAG:  cpu time      0.0083: real time      0.0083
    LRDIIS:  cpu time      0.6188: real time      0.6189
    LRDIAG:  cpu time      0.0080: real time      0.0080
    MIXING:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      1.8060: real time      1.8063

 Broyden mixing:
  rms(total) = 0.12583E-03    rms(broyden)= 0.12583E-03
  rms(prec ) = 0.13734E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8204
  3.0764  2.6965  2.4820  1.4465  0.9894  1.0259  1.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.10355057
  -V(xc)+E(xc)   XCENC  =         0.00035332
  PAW double counting   =         0.00000015       -0.00000031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.09217915
  ---------------------------------------------------
  free energy    TOTEN  =        -0.19537657 eV

  energy without entropy =       -0.19537657

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0004      0.00000
      3       0.0004      0.00000
      4       0.0004      0.00000
      5       0.0002      0.00000
      6       0.0002      0.00000
      7       0.0002      0.00000
      8       0.0002      0.00000
      9       0.0002      0.00000
     10       0.0002      0.00000
     11       0.0002      0.00000
     12      -0.0000      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15       0.0000      0.00000
     16       0.0003      0.00000
     17       0.0003      0.00000
     18       0.0003      0.00000
     19       0.0002      0.00000
     20       0.0002      0.00000
     21       0.0002      0.00000
     22      -0.0001      0.00000
     23       0.0004      0.00000
     24       0.0003      0.00000

 k-point   2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0004      0.00000
      3       0.0004      0.00000
      4       0.0004      0.00000
      5       0.0002      0.00000
      6       0.0002      0.00000
      7       0.0002      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0002      0.00000
     11       0.0001      0.00000
     12       0.0002      0.00000
     13       0.0001      0.00000
     14       0.0000      0.00000
     15       0.0002      0.00000
     16       0.0002      0.00000
     17       0.0003      0.00000
     18       0.0000      0.00000
     19       0.0003      0.00000
     20       0.0002      0.00000
     21      -0.0001      0.00000
     22       0.0002      0.00000
     23       0.0002      0.00000
     24       0.0001      0.00000

 k-point   3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0003      0.00000
      3       0.0004      0.00000
      4       0.0004      0.00000
      5       0.0002      0.00000
      6       0.0003      0.00000
      7       0.0002      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0002      0.00000
     11       0.0002      0.00000
     12       0.0001      0.00000
     13       0.0003      0.00000
     14       0.0002      0.00000
     15       0.0001      0.00000
     16       0.0000      0.00000
     17       0.0001      0.00000
     18       0.0001      0.00000
     19       0.0002      0.00000
     20       0.0001      0.00000
     21       0.0000      0.00000
     22      -0.0001      0.00000
     23       0.0004      0.00000
     24       0.0002      0.00000

 k-point   4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0004      0.00000
      3       0.0004      0.00000
      4       0.0004      0.00000
      5       0.0002      0.00000
      6       0.0003      0.00000
      7       0.0001      0.00000
      8       0.0002      0.00000
      9       0.0002      0.00000
     10       0.0002      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0002      0.00000
     17       0.0002      0.00000
     18       0.0000      0.00000
     19       0.0002      0.00000
     20       0.0003      0.00000
     21      -0.0001      0.00000
     22       0.0002      0.00000
     23       0.0002      0.00000
     24       0.0001      0.00000

 k-point   5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0003      0.00000
      3       0.0004      0.00000
      4       0.0004      0.00000
      5       0.0002      0.00000
      6       0.0002      0.00000
      7       0.0002      0.00000
      8       0.0001      0.00000
      9       0.0002      0.00000
     10       0.0002      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0001      0.00000
     14       0.0002      0.00000
     15       0.0001      0.00000
     16       0.0002      0.00000
     17       0.0002      0.00000
     18       0.0002      0.00000
     19       0.0001      0.00000
     20       0.0002      0.00000
     21      -0.0001      0.00000
     22       0.0001      0.00000
     23       0.0001      0.00000
     24       0.0002      0.00000

 k-point   6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0003      0.00000
      3       0.0004      0.00000
      4       0.0004      0.00000
      5       0.0003      0.00000
      6       0.0002      0.00000
      7       0.0002      0.00000
      8       0.0001      0.00000
      9       0.0002      0.00000
     10       0.0003      0.00000
     11       0.0002      0.00000
     12       0.0001      0.00000
     13       0.0001      0.00000
     14       0.0003      0.00000
     15       0.0002      0.00000
     16       0.0002      0.00000
     17       0.0001      0.00000
     18       0.0002      0.00000
     19       0.0001      0.00000
     20       0.0000      0.00000
     21      -0.0001      0.00000
     22      -0.0000      0.00000
     23       0.0004      0.00000
     24       0.0001      0.00000

 k-point   7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0003      0.00000
      3       0.0004      0.00000
      4       0.0004      0.00000
      5       0.0001      0.00000
      6       0.0003      0.00000
      7       0.0003      0.00000
      8       0.0001      0.00000
      9       0.0001      0.00000
     10       0.0002      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0000      0.00000
     16       0.0001      0.00000
     17       0.0001      0.00000
     18       0.0002      0.00000
     19       0.0000      0.00000
     20       0.0000      0.00000
     21       0.0003      0.00000
     22       0.0002      0.00000
     23      -0.0001      0.00000
     24       0.0002      0.00000

 k-point   8 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0004      0.00000
      3       0.0004      0.00000
      4       0.0004      0.00000
      5       0.0001      0.00000
      6       0.0002      0.00000
      7       0.0002      0.00000
      8       0.0001      0.00000
      9       0.0002      0.00000
     10       0.0002      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0001      0.00000
     17       0.0001      0.00000
     18       0.0002      0.00000
     19       0.0002      0.00000
     20       0.0001      0.00000
     21      -0.0001      0.00000
     22       0.0001      0.00000
     23       0.0002      0.00000
     24       0.0002      0.00000

 k-point   9 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0004      0.00000
      3       0.0004      0.00000
      4       0.0004      0.00000
      5       0.0002      0.00000
      6       0.0001      0.00000
      7       0.0001      0.00000
      8       0.0003      0.00000
      9       0.0003      0.00000
     10       0.0002      0.00000
     11       0.0001      0.00000
     12       0.0001      0.00000
     13       0.0002      0.00000
     14       0.0000      0.00000
     15       0.0003      0.00000
     16       0.0003      0.00000
     17       0.0002      0.00000
     18      -0.0000      0.00000
     19       0.0004      0.00000
     20       0.0002      0.00000
     21      -0.0001      0.00000
     22       0.0002      0.00000
     23       0.0002      0.00000
     24       0.0000      0.00000

 k-point  10 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0003      0.00000
      3       0.0004      0.00000
      4       0.0004      0.00000
      5       0.0001      0.00000
      6       0.0002      0.00000
      7       0.0002      0.00000
      8       0.0002      0.00000
      9       0.0002      0.00000
     10       0.0002      0.00000
     11       0.0002      0.00000
     12       0.0003      0.00000
     13       0.0001      0.00000
     14       0.0002      0.00000
     15       0.0001      0.00000
     16       0.0002      0.00000
     17       0.0001      0.00000
     18       0.0001      0.00000
     19       0.0001      0.00000
     20       0.0003      0.00000
     21      -0.0001      0.00000
     22       0.0002      0.00000
     23       0.0001      0.00000
     24       0.0002      0.00000

 k-point  11 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0003      0.00000
      3       0.0004      0.00000
      4       0.0004      0.00000
      5       0.0002      0.00000
      6       0.0003      0.00000
      7       0.0001      0.00000
      8       0.0002      0.00000
      9       0.0003      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0000      0.00000
     13       0.0001      0.00000
     14       0.0003      0.00000
     15       0.0003      0.00000
     16       0.0003      0.00000
     17       0.0001      0.00000
     18       0.0002      0.00000
     19       0.0001      0.00000
     20       0.0000      0.00000
     21      -0.0001      0.00000
     22       0.0001      0.00000
     23       0.0002      0.00000
     24       0.0000      0.00000

 k-point  12 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0003      0.00000
      3       0.0004      0.00000
      4       0.0004      0.00000
      5       0.0000      0.00000
      6       0.0001      0.00000
      7       0.0003      0.00000
      8       0.0002      0.00000
      9       0.0002      0.00000
     10       0.0002      0.00000
     11       0.0001      0.00000
     12       0.0003      0.00000
     13       0.0003      0.00000
     14       0.0004      0.00000
     15      -0.0001      0.00000
     16       0.0001      0.00000
     17       0.0001      0.00000
     18       0.0002      0.00000
     19       0.0001      0.00000
     20       0.0001      0.00000
     21       0.0004      0.00000
     22       0.0001      0.00000
     23      -0.0001      0.00000
     24       0.0001      0.00000

 k-point  13 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.0004      0.00000
      3       0.0004      0.00000
      4       0.0004      0.00000
      5       0.0002      0.00000
      6       0.0003      0.00000
      7       0.0003      0.00000
      8       0.0002      0.00000
      9       0.0001      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0003      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0001      0.00000
     17       0.0002      0.00000
     18       0.0001      0.00000
     19       0.0001      0.00000
     20       0.0001      0.00000
     21      -0.0001      0.00000
     22       0.0001      0.00000
     23       0.0001      0.00000
     24       0.0001      0.00000


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


    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0395: real time      0.0395
    STRESS:  cpu time      0.1891: real time      0.1891
    FORCOR:  cpu time      0.1447: real time      0.1448
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0394: real time      0.0394
    STRESS:  cpu time      0.1891: real time      0.1891
    FORCOR:  cpu time      0.1448: real time      0.1448
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0394: real time      0.0394
    STRESS:  cpu time      0.1891: real time      0.1891
    FORCOR:  cpu time      0.1451: real time      0.1451
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0394: real time      0.0394
    STRESS:  cpu time      0.1890: real time      0.1890
    FORCOR:  cpu time      0.1446: real time      0.1446
    OFIELD:  cpu time      0.0003: real time      0.0003

 INTERNAL STRAIN TENSOR  FOR ION    1  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.00334 -0.00000 -0.00000
     0.00000  0.00360 -0.00000
     0.00000 -0.00000  0.00360


 POSITION                   FORCE-CONSTANT FOR ION    1 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      2.85000      2.85000      2.85000        -1.030628     -0.000000     -0.000000
      0.00000      0.00000      0.00000         1.030628      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    1 DIRECTION 1 :  -1.115   0.000   0.000
                   rigid augmentation           :   0.943  -0.000  -0.000
                   ionic contribution           :   7.000  -0.000  -0.000
                   Berry contribution           :  -9.058   0.000   0.000


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


 Linear response progress:
  Degree of freedom:   2/  2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.8500000000,   2.8500000000)
 A2 = (   2.8500000000,   0.0000000000,   2.8500000000)
 A3 = (   2.8500000000,   2.8500000000,   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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry 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  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


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



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


   POT+DIJ:  cpu time      0.9842: real time      0.9844
    HAMIL1:  cpu time      0.1455: real time      0.1456
    LRDIAG:  cpu time      0.0087: real time      0.0087
    LRDIIS:  cpu time      0.7486: real time      0.7487
    LRDIAG:  cpu time      0.0083: real time      0.0083
    --------------------------------------------
      LOOP:  cpu time      1.8959: real time      1.8963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000662
  -V(xc)+E(xc)   XCENC  =         0.00000010
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.00062954
  ---------------------------------------------------
  free energy    TOTEN  =        -0.00063606 eV

  energy without entropy =       -0.00063606


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


   POT+DIJ:  cpu time      0.9738: real time      0.9740
    HAMIL1:  cpu time      0.1447: real time      0.1447
    LRDIAG:  cpu time      0.0086: real time      0.0086
    LRDIIS:  cpu time      0.5766: real time      0.5766
    LRDIAG:  cpu time      0.0083: real time      0.0083
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      1.7669: real time      1.7672

 Broyden mixing:
  rms(total) = 0.95941E-01    rms(broyden)= 0.95940E-01
  rms(prec ) = 0.25720E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000662
  -V(xc)+E(xc)   XCENC  =         0.00000010
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.00061989
  ---------------------------------------------------
  free energy    TOTEN  =        -0.00062642 eV

  energy without entropy =       -0.00062642


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


   POT+DIJ:  cpu time      0.9715: real time      0.9717
    HAMIL1:  cpu time      0.1456: real time      0.1456
    LRDIAG:  cpu time      0.0087: real time      0.0086
    LRDIIS:  cpu time      0.5950: real time      0.5950
    LRDIAG:  cpu time      0.0083: real time      0.0083
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      1.7841: real time      1.7844

 Broyden mixing:
  rms(total) = 0.47769E-01    rms(broyden)= 0.47769E-01
  rms(prec ) = 0.11051E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7783
  1.7783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00001155
  -V(xc)+E(xc)   XCENC  =         0.00000011
  PAW double counting   =        -0.00000012        0.00000009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.00060696
  ---------------------------------------------------
  free energy    TOTEN  =        -0.00061843 eV

  energy without entropy =       -0.00061843


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


   POT+DIJ:  cpu time      0.9830: real time      0.9832
    HAMIL1:  cpu time      0.1456: real time      0.1456
    LRDIAG:  cpu time      0.0087: real time      0.0087
    LRDIIS:  cpu time      0.5944: real time      0.5945
    LRDIAG:  cpu time      0.0083: real time      0.0083
    MIXING:  cpu time      0.0062: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      1.7950: real time      1.7954

 Broyden mixing:
  rms(total) = 0.14509E-01    rms(broyden)= 0.14509E-01
  rms(prec ) = 0.30052E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8536
  1.5879  2.1193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00001765
  -V(xc)+E(xc)   XCENC  =         0.00000013
  PAW double counting   =         0.00000015       -0.00000027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.00060145
  ---------------------------------------------------
  free energy    TOTEN  =        -0.00061908 eV

  energy without entropy =       -0.00061908

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0000      0.00000
      8       0.0000      0.00000
      9       0.0000      0.00000
     10       0.0000      0.00000
     11       0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15      -0.0000      0.00000
     16       0.0000      0.00000
     17       0.0000      0.00000
     18       0.0000      0.00000
     19       0.0000      0.00000
     20       0.0000      0.00000
     21       0.0000      0.00000
     22      -0.0001      0.00000
     23       0.0000      0.00000
     24       0.0000      0.00000

 k-point   2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0000      0.00000
      8       0.0000      0.00000
      9       0.0000      0.00000
     10       0.0000      0.00000
     11      -0.0000      0.00000
     12       0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0000      0.00000
     15       0.0000      0.00000
     16       0.0000      0.00000
     17       0.0000      0.00000
     18      -0.0000      0.00000
     19       0.0000      0.00000
     20       0.0000      0.00000
     21      -0.0001      0.00000
     22       0.0000      0.00000
     23      -0.0000      0.00000
     24       0.0000      0.00000

 k-point   3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0000      0.00000
      8       0.0000      0.00000
      9      -0.0000      0.00000
     10       0.0000      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15      -0.0000      0.00000
     16       0.0000      0.00000
     17      -0.0000      0.00000
     18      -0.0000      0.00000
     19       0.0000      0.00000
     20      -0.0000      0.00000
     21      -0.0000      0.00000
     22      -0.0001      0.00000
     23       0.0000      0.00000
     24       0.0000      0.00000

 k-point   4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7      -0.0000      0.00000
      8       0.0000      0.00000
      9       0.0000      0.00000
     10       0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13       0.0000      0.00000
     14      -0.0000      0.00000
     15       0.0000      0.00000
     16       0.0000      0.00000
     17       0.0000      0.00000
     18      -0.0000      0.00000
     19       0.0000      0.00000
     20       0.0000      0.00000
     21      -0.0001      0.00000
     22       0.0000      0.00000
     23       0.0000      0.00000
     24      -0.0000      0.00000

 k-point   5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0000      0.00000
      8       0.0000      0.00000
      9       0.0000      0.00000
     10       0.0000      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13      -0.0000      0.00000
     14       0.0000      0.00000
     15      -0.0000      0.00000
     16       0.0000      0.00000
     17      -0.0000      0.00000
     18       0.0000      0.00000
     19      -0.0000      0.00000
     20      -0.0000      0.00000
     21      -0.0001      0.00000
     22      -0.0000      0.00000
     23      -0.0000      0.00000
     24      -0.0001      0.00000

 k-point   6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0000      0.00000
      8       0.0000      0.00000
      9       0.0000      0.00000
     10       0.0000      0.00000
     11       0.0000      0.00000
     12      -0.0000      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15       0.0000      0.00000
     16       0.0000      0.00000
     17      -0.0000      0.00000
     18       0.0000      0.00000
     19      -0.0000      0.00000
     20      -0.0000      0.00000
     21      -0.0001      0.00000
     22      -0.0000      0.00000
     23       0.0000      0.00000
     24      -0.0000      0.00000

 k-point   7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5      -0.0000      0.00000
      6       0.0000      0.00000
      7       0.0000      0.00000
      8      -0.0000      0.00000
      9      -0.0000      0.00000
     10       0.0000      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000
     17      -0.0000      0.00000
     18       0.0000      0.00000
     19      -0.0000      0.00000
     20      -0.0000      0.00000
     21       0.0000      0.00000
     22       0.0000      0.00000
     23      -0.0001      0.00000
     24       0.0000      0.00000

 k-point   8 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0000      0.00000
      8      -0.0000      0.00000
      9       0.0000      0.00000
     10       0.0000      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15       0.0000      0.00000
     16      -0.0000      0.00000
     17      -0.0000      0.00000
     18      -0.0000      0.00000
     19      -0.0000      0.00000
     20      -0.0000      0.00000
     21      -0.0001      0.00000
     22      -0.0000      0.00000
     23       0.0000      0.00000
     24       0.0000      0.00000

 k-point   9 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0000      0.00000
      8       0.0000      0.00000
      9       0.0000      0.00000
     10       0.0000      0.00000
     11      -0.0000      0.00000
     12      -0.0000      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15       0.0000      0.00000
     16       0.0000      0.00000
     17       0.0000      0.00000
     18      -0.0000      0.00000
     19       0.0000      0.00000
     20       0.0000      0.00000
     21      -0.0001      0.00000
     22       0.0000      0.00000
     23       0.0000      0.00000
     24      -0.0000      0.00000

 k-point  10 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0000      0.00000
      8       0.0000      0.00000
      9       0.0000      0.00000
     10       0.0000      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13      -0.0000      0.00000
     14       0.0000      0.00000
     15      -0.0000      0.00000
     16       0.0000      0.00000
     17      -0.0000      0.00000
     18       0.0000      0.00000
     19      -0.0000      0.00000
     20       0.0000      0.00000
     21      -0.0001      0.00000
     22      -0.0000      0.00000
     23      -0.0000      0.00000
     24       0.0000      0.00000

 k-point  11 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5       0.0000      0.00000
      6       0.0000      0.00000
      7       0.0000      0.00000
      8      -0.0000      0.00000
      9       0.0000      0.00000
     10       0.0000      0.00000
     11       0.0000      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14       0.0000      0.00000
     15       0.0000      0.00000
     16       0.0000      0.00000
     17      -0.0000      0.00000
     18       0.0000      0.00000
     19      -0.0000      0.00000
     20      -0.0000      0.00000
     21      -0.0001      0.00000
     22      -0.0000      0.00000
     23       0.0000      0.00000
     24      -0.0000      0.00000

 k-point  12 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5      -0.0000      0.00000
      6       0.0000      0.00000
      7       0.0000      0.00000
      8      -0.0000      0.00000
      9      -0.0000      0.00000
     10       0.0000      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15      -0.0000      0.00000
     16      -0.0000      0.00000
     17      -0.0000      0.00000
     18       0.0000      0.00000
     19      -0.0000      0.00000
     20      -0.0000      0.00000
     21       0.0000      0.00000
     22       0.0000      0.00000
     23      -0.0001      0.00000
     24       0.0000      0.00000

 k-point  13 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.0000      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5      -0.0000      0.00000
      6       0.0000      0.00000
      7       0.0000      0.00000
      8       0.0000      0.00000
      9      -0.0000      0.00000
     10      -0.0000      0.00000
     11       0.0000      0.00000
     12       0.0000      0.00000
     13       0.0000      0.00000
     14       0.0000      0.00000
     15       0.0000      0.00000
     16      -0.0000      0.00000
     17      -0.0000      0.00000
     18      -0.0000      0.00000
     19      -0.0000      0.00000
     20      -0.0000      0.00000
     21      -0.0001      0.00000
     22      -0.0000      0.00000
     23       0.0000      0.00000
     24       0.0000      0.00000


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


    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0395: real time      0.0395
    STRESS:  cpu time      0.1894: real time      0.1895
    FORCOR:  cpu time      0.1452: real time      0.1453
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0395: real time      0.0395
    STRESS:  cpu time      0.1894: real time      0.1894
    FORCOR:  cpu time      0.1448: real time      0.1448
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0395: real time      0.0395
    STRESS:  cpu time      0.1894: real time      0.1894
    FORCOR:  cpu time      0.1553: real time      0.1553
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0395: real time      0.0395
    STRESS:  cpu time      0.1894: real time      0.1895
    FORCOR:  cpu time      0.1449: real time      0.1450
    OFIELD:  cpu time      0.0003: real time      0.0003

 INTERNAL STRAIN TENSOR  FOR ION    2  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
     0.00004 -0.00000  0.00000
    -0.00000 -0.00003  0.00000
    -0.00000  0.00000 -0.00003


 POSITION                   FORCE-CONSTANT FOR ION    2 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      2.85000      2.85000      2.85000         1.051188      0.000000     -0.000000
      0.00000      0.00000      0.00000        -1.051188     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    2 DIRECTION 1 :   1.095  -0.000  -0.000
                   rigid augmentation           :  -0.008  -0.000  -0.000
                   ionic contribution           :   1.000  -0.000  -0.000
                   Berry contribution           :   0.102  -0.000  -0.000


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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.8500000000,   2.8500000000)
 A2 = (   2.8500000000,   0.0000000000,   2.8500000000)
 A3 = (   2.8500000000,   2.8500000000,   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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


The dynamic configuration has the point symmetry O_h .


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



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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           2.445408    -0.000000    -0.000000
          -0.000000     2.445408     0.000000
          -0.000000     0.000000     2.445408
 ------------------------------------------------------


 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    -1.10453     0.00000     0.00000
    2     0.00000    -1.10453    -0.00000
    3    -0.00000    -0.00000    -1.10453
 ion    2
    1     1.10453    -0.00000    -0.00000
    2    -0.00000     1.10453     0.00000
    3     0.00000     0.00000     1.10453

 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     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

 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     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


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


 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z 
  1X    -1.030628    0.000000   -0.000000    1.030628   -0.000000    0.000000
  1Y     0.000000   -1.030628   -0.000000   -0.000000    1.030628    0.000000
  1Z     0.000000   -0.000000   -1.030628   -0.000000    0.000000    1.030628
  2X     1.051188   -0.000000    0.000000   -1.051188    0.000000   -0.000000
  2Y    -0.000000    1.051188    0.000000    0.000000   -1.051188   -0.000000
  2Z    -0.000000    0.000000    1.051188    0.000000   -0.000000   -1.051188
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =    4.275521 THz    26.863890 2PiTHz  142.616028 cm-1    17.682126 meV
             X         Y         Z           dx          dy          dz
      2.850000  2.850000  2.850000     0.623439    0.000000   -0.000000  
      0.000000  0.000000  0.000000    -0.781872   -0.000000    0.000000  
 
   2 f  =    4.275521 THz    26.863890 2PiTHz  142.616028 cm-1    17.682126 meV
             X         Y         Z           dx          dy          dz
      2.850000  2.850000  2.850000     0.000000   -0.016782   -0.623213  
      0.000000  0.000000  0.000000    -0.000000    0.021046    0.781588  
 
   3 f  =    4.275521 THz    26.863890 2PiTHz  142.616028 cm-1    17.682126 meV
             X         Y         Z           dx          dy          dz
      2.850000  2.850000  2.850000    -0.000000    0.623213   -0.016782  
      0.000000  0.000000  0.000000     0.000000   -0.781588    0.021046  
 
   4 f/i=    0.020582 THz     0.129323 2PiTHz    0.686556 cm-1     0.085122 meV
             X         Y         Z           dx          dy          dz
      2.850000  2.850000  2.850000    -0.000000    0.733470    0.270824  
      0.000000  0.000000  0.000000    -0.000000    0.584845    0.215946  
 
   5 f/i=    0.020582 THz     0.129323 2PiTHz    0.686556 cm-1     0.085122 meV
             X         Y         Z           dx          dy          dz
      2.850000  2.850000  2.850000     0.781872    0.000000   -0.000000  
      0.000000  0.000000  0.000000     0.623439    0.000000    0.000000  
 
   6 f/i=    0.020582 THz     0.129323 2PiTHz    0.686556 cm-1     0.085122 meV
             X         Y         Z           dx          dy          dz
      2.850000  2.850000  2.850000     0.000000   -0.270824    0.733470  
      0.000000  0.000000  0.000000     0.000000   -0.215946    0.584845  
 


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




 MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION
 ------------------------------------------------------
           4.580638    -0.000000    -0.000000
          -0.000000     4.580638     0.000000
          -0.000000     0.000000     4.580638
 ------------------------------------------------------


 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      0.0000      0.0000      0.0000
 YZ           0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
 ZX           0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
 --------------------------------------------------------------------------------


 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     96.6718: real time     96.7100
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.587   3.579   0.000   5.166
    2        0.040   0.031   0.000   0.071
--------------------------------------------------
tot          1.627   3.610   0.000   5.237
 

 total amount of memory used by VASP MPI-rank0    61280. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       1457. kBytes
   fftplans                                :       9204. kBytes
   grid                                    :      16334. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       4279. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       97.030
                            User time (sec):       94.568
                          System time (sec):        2.463
                         Elapsed time (sec):       97.314
  
                   Maximum memory used (kb):      218044.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       924198
                          Major page faults:           13
                 Voluntary context switches:          312
