 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 11 2017 22:27:55) complex

 executed on             LinuxIFC date 2017.06.13  18:36:40
 running on   20 total cores
 distrk:  each k-point on   20 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   20 groups


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


 INCAR:
 POTCAR:    PAW_PBE P 06Sep2000
 POTCAR:    PAW_PBE S 06Sep2000
 POTCAR:    PAW_PBE Zn 06Sep2000

 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE P 06Sep2000
   VRHFIN =P : s2p3
   LEXCH  = PE
   EATOM  =   176.0430 eV,   12.9388 Ry

   TITEL  = PAW_PBE P 06Sep2000
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    1.500    partial core radius
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz
   RCORE  =    1.900    outmost cutoff radius
   RWIGS  =    2.330; RWIGS  =    1.233    wigner-seitz radius (au A)
   ENMAX  =  255.040; ENMIN  =  191.280 eV
   ICORE  =        2    local potential
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  342.924
   DEXC   =    0.000
   RMAX   =    1.935    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    1.931    radius for radial grids
   RDEPT  =    1.794    core radius for aug-charge

   Atomic configuration
    6 entries
     n  l   j            E        occ.
     1  0  0.50     -2084.0982   2.0000
     2  0  0.50      -173.9859   2.0000
     2  1  1.50      -124.4865   6.0000
     3  0  0.50       -13.9692   2.0000
     3  1  0.50        -5.5067   3.0000
     3  2  1.50        -5.4423   0.0000
   Description
     l       E           TYP  RCUT    TYP  RCUT
     0    -13.9691527     23  1.900
     0    -11.7794650     23  1.900
     1     -5.5066937     23  1.900
     1     -0.2556953     23  1.900
     2     -5.4423304     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 S 06Sep2000
   VRHFIN =S : s2p4
   LEXCH  = PE
   EATOM  =   276.8230 eV,   20.3459 Ry

   TITEL  = PAW_PBE S 06Sep2000
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    1.500    partial core radius
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz
   RCORE  =    1.900    outmost cutoff radius
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)
   ENMAX  =  258.689; ENMIN  =  194.016 eV
   ICORE  =        2    local potential
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  335.092
   DEXC   =    0.000
   RMAX   =    1.942    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    1.954    radius for radial grids
   RDEPT  =    1.744    core radius for aug-charge

   Atomic configuration
    6 entries
     n  l   j            E        occ.
     1  0  0.50     -2405.8406   2.0000
     2  0  0.50      -211.7007   2.0000
     2  1  1.50      -156.4958   6.0000
     3  0  0.50       -17.2562   2.0000
     3  1  0.50        -7.0085   4.0000
     3  2  1.50        -6.8029   0.0000
   Description
     l       E           TYP  RCUT    TYP  RCUT
     0    -17.2561641     23  1.900
     0    -15.8743224     23  1.900
     1     -7.0085400     23  1.900
     1     -2.7779785     23  1.900
     2     -6.8029130     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 Zn 06Sep2000
   VRHFIN =Zn: d10 p2
   LEXCH  = PE
   EATOM  =  1748.8345 eV,  128.5357 Ry

   TITEL  = PAW_PBE Zn 06Sep2000
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    2.000    partial core radius
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz
   RCORE  =    2.300    outmost cutoff radius
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)
   ENMAX  =  276.723; ENMIN  =  207.542 eV
   RCLOC  =    1.828    cutoff for local pot
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  575.892
   DEXC   =    0.000
   RMAX   =    2.347    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    2.324    radius for radial grids
   RDEPT  =    1.788    core radius for aug-charge

   Atomic configuration
    9 entries
     n  l   j            E        occ.
     1  0  0.50     -9524.6913   2.0000
     2  0  0.50     -1158.1882   2.0000
     2  1  1.50     -1003.8506   6.0000
     3  0  0.50      -129.2194   2.0000
     3  1  1.50       -83.3890   6.0000
     3  2  2.50       -10.1410  10.0000
     4  0  0.50        -5.9785   2.0000
     4  1  0.50        -4.0817   0.0000
     4  3  2.50        -1.3606   0.0000
   Description
     l       E           TYP  RCUT    TYP  RCUT
     2    -10.1410010     23  2.300
     2    -11.5015836     23  2.300
     0     -5.9785163     23  2.300
     0      1.1858015     23  2.300
     1     -2.7211652     23  2.300
     1     13.2444212     23  2.300
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18


 -----------------------------------------------------------------------------
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 -----------------------------------------------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE P 06Sep2000                   :
 energy of atom  1       EATOM= -176.0430
 kinetic energy error for atom=    0.0024 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  2       EATOM= -276.8230
 kinetic energy error for atom=    0.0050 (will be added to EATOM!!)
  PAW_PBE Zn 06Sep2000                  :
 energy of atom  3       EATOM=-1748.8345
 kinetic energy error for atom=    0.0210 (will be added to EATOM!!)


 POSCAR:  P S Zn
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =       14
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.757  0.743  0.750-  11 2.02  15 2.02   7 2.10  19 2.10
   2  0.743  0.243  0.250-  12 2.02  18 2.02  10 2.10  20 2.10
   3  0.257  0.757  0.250-  13 2.02  17 2.02   6 2.10   9 2.10
   4  0.243  0.257  0.750-  14 2.02  16 2.02   5 2.10   8 2.10
   5  0.483  0.248  0.641-   4 2.10  25 2.33  24 2.38
   6  0.248  0.517  0.359-   3 2.10  25 2.33  23 2.38
   7  0.748  0.983  0.859-   1 2.10  26 2.33  22 2.38
   8  0.252  0.017  0.859-   4 2.10  26 2.33  22 2.38
   9  0.017  0.748  0.141-   3 2.10  26 2.33  21 2.38
  10  0.983  0.252  0.141-   2 2.10  26 2.33  21 2.38
  11  0.971  0.767  0.623-   1 2.02  23 2.29
  12  0.767  0.029  0.377-   2 2.02  24 2.29
  13  0.233  0.971  0.377-   3 2.02  24 2.29
  14  0.029  0.233  0.623-   4 2.02  23 2.29
  15  0.733  0.529  0.877-   1 2.02  21 2.29
  16  0.267  0.471  0.877-   4 2.02  21 2.29
  17  0.471  0.733  0.123-   3 2.02  22 2.29
  18  0.529  0.267  0.123-   2 2.02  22 2.29
  19  0.517  0.752  0.641-   1 2.10  25 2.33  24 2.38
  20  0.752  0.483  0.359-   2 2.10  25 2.33  23 2.38
  21  0.000  0.500  0.985-  15 2.29  16 2.29   9 2.38  10 2.38
  22  0.500  0.000  0.015-  17 2.29  18 2.29   7 2.38   8 2.38
  23  0.000  0.500  0.515-  11 2.29  14 2.29   6 2.38  20 2.38
  24  0.500  0.000  0.485-  12 2.29  13 2.29   5 2.38  19 2.38
  25  0.500  0.500  0.500-   5 2.33   6 2.33  19 2.33  20 2.33
  26  0.000  0.000  0.000-   7 2.33   8 2.33   9 2.33  10 2.33

  LATTYP: Found a simple tetragonal cell.
 ALAT       =     7.7143995200
 C/A-ratio  =     1.1722342687

  Lattice vectors:

 A1 = (   7.7143995200,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.7143995200,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.0430834800)


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


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



 KPOINTS: Automatic mesh

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     1.000000     0.000000     0.500000     0.500000     0.500000
    6     1.000000   180.000000     0.707107     0.707107     0.000000     0.500000     0.500000     0.500000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000     0.500000     0.500000     0.500000
    8     1.000000   180.000000     0.707107    -0.707107     0.000000     0.500000     0.500000     0.500000

 Subroutine IBZKPT returns following result:
 ===========================================

 Found      6 irreducible k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      4.000000
  0.333333  0.333333  0.000000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.333333  0.000000  0.500000      4.000000
  0.333333  0.333333  0.500000      4.000000

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.043209  0.000000  0.000000      4.000000
  0.043209  0.043209  0.000000      4.000000
  0.000000  0.000000  0.055291      1.000000
  0.043209  0.000000  0.055291      4.000000
  0.043209  0.043209  0.055291      4.000000


 Subroutine IBZKPT_HF returns following result:
 ==============================================

 Found     18 k-points in 1st BZ
 the following     18 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.05555556   1 t-inv F
  0.333333  0.000000  0.000000    0.05555556   2 t-inv F
  0.333333  0.333333  0.000000    0.05555556   3 t-inv F
  0.000000  0.000000  0.500000    0.05555556   4 t-inv F
  0.333333  0.000000  0.500000    0.05555556   5 t-inv F
  0.333333  0.333333  0.500000    0.05555556   6 t-inv F
  0.000000 -0.333333  0.000000    0.05555556   2 t-inv F
 -0.333333  0.000000  0.000000    0.05555556   2 t-inv F
  0.000000  0.333333  0.000000    0.05555556   2 t-inv F
  0.333333 -0.333333  0.000000    0.05555556   3 t-inv F
 -0.333333 -0.333333  0.000000    0.05555556   3 t-inv F
 -0.333333  0.333333  0.000000    0.05555556   3 t-inv F
  0.000000 -0.333333 -0.500000    0.05555556   5 t-inv F
 -0.333333  0.000000  0.500000    0.05555556   5 t-inv F
  0.000000  0.333333 -0.500000    0.05555556   5 t-inv F
  0.333333 -0.333333 -0.500000    0.05555556   6 t-inv F
 -0.333333 -0.333333  0.500000    0.05555556   6 t-inv F
 -0.333333  0.333333 -0.500000    0.05555556   6 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      6   k-points in BZ     NKDIM =      6   number of bands    NBANDS=    120
   number of dos      NEDOS =    301   number of ions     NIONS =     26
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 129024
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  60618
   dimension x,y,z NGX =    48 NGY =   48 NGZ =   56
   dimension x,y,z NGXF=    96 NGYF=   96 NGZF=  112
   support grid    NGXF=   192 NGYF=  192 NGZF=  224
   ions per type =               4  16   6
   NGX,Y,Z   is equivalent  to a cutoff of  10.34, 10.34, 10.29 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.69, 20.69, 20.59 a.u.

 SYSTEM =  unknown system
 POSCAR =   P S Zn

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  359.7 eV  26.44 Ry    5.14 a.u.  11.93 11.93 13.99*2*pi/ulx,y,z
   ENINI  =  359.7     initial cutoff
   ENAUG  =  575.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  5; NELMDL= -5     # of ELM steps
   EDIFF  = 0.1E-07   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   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.136E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  30.97 32.07 65.39
  Ionic Valenz
   ZVAL   =   5.00  6.00 12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights
   VCA    =   1.00  1.00  1.00
   NELECT =     188.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.21E-10  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.70       139.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.152977  2.178810 18.086975  1.329355
  Thomas-Fermi vector in A             =   2.289624

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PS    GGA type
   LEXCH   =    14    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 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           26
 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  =   0.01


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


  energy-cutoff  :      359.74
  volume of cell :      538.17
      direct lattice vectors                 reciprocal lattice vectors
     7.714399520  0.000000000  0.000000000     0.129627717  0.000000000  0.000000000
     0.000000000  7.714399520  0.000000000     0.000000000  0.129627717  0.000000000
     0.000000000  0.000000000  9.043083480     0.000000000  0.000000000  0.110581750

  length of vectors
     7.714399520  7.714399520  9.043083480     0.129627717  0.129627717  0.110581750



 k-points in units of 2pi/SCALE and weight: Automatic mesh
   0.00000000  0.00000000  0.00000000       0.056
   0.04320924  0.00000000  0.00000000       0.222
   0.04320924  0.04320924  0.00000000       0.222
   0.00000000  0.00000000  0.05529088       0.056
   0.04320924  0.00000000  0.05529088       0.222
   0.04320924  0.04320924  0.05529088       0.222

 k-points in reciprocal lattice and weights: Automatic mesh
   0.00000000  0.00000000  0.00000000       0.056
   0.33333333  0.00000000  0.00000000       0.222
   0.33333333  0.33333333  0.00000000       0.222
   0.00000000  0.00000000  0.50000000       0.056
   0.33333333  0.00000000  0.50000000       0.222
   0.33333333  0.33333333  0.50000000       0.222

 position of ions in fractional coordinates (direct lattice)
   0.75695528  0.74304472  0.75000000
   0.74304472  0.24304472  0.25000000
   0.25695528  0.75695528  0.25000000
   0.24304472  0.25695528  0.75000000
   0.48300358  0.24805659  0.64059019
   0.24805659  0.51699642  0.35940981
   0.74805659  0.98300358  0.85940981
   0.25194341  0.01699642  0.85940981
   0.01699642  0.74805659  0.14059019
   0.98300358  0.25194341  0.14059019
   0.97065764  0.76678893  0.62314772
   0.76678893  0.02934236  0.37685228
   0.23321107  0.97065764  0.37685228
   0.02934236  0.23321107  0.62314772
   0.73321107  0.52934236  0.87685228
   0.26678893  0.47065764  0.87685228
   0.47065764  0.73321107  0.12314772
   0.52934236  0.26678893  0.12314772
   0.51699642  0.75194341  0.64059019
   0.75194341  0.48300358  0.35940981
   0.00000000  0.50000000  0.98510933
   0.50000000  0.00000000  0.01489067
   0.00000000  0.50000000  0.51489067
   0.50000000  0.00000000  0.48510933
   0.50000000  0.50000000  0.50000000
   0.00000000  0.00000000  0.00000000

 position of ions in cartesian coordinates  (Angst):
   5.83945545  5.73214383  6.78231261
   5.73214383  1.87494407  2.26077087
   1.98225569  5.83945545  2.26077087
   1.87494407  1.98225569  6.78231261
   3.72608259  1.91360764  5.79291056
   1.91360764  3.98831693  3.25017292
   5.77080740  7.58328235  7.77171466
   1.94359212  0.13111717  7.77171466
   0.13111717  5.77080740  1.27136882
   7.58328235  1.94359212  1.27136882
   7.48804083  5.91531615  5.63517685
   5.91531615  0.22635869  3.40790663
   1.79908337  7.48804083  3.40790663
   0.22635869  1.79908337  5.63517685
   5.65628313  4.08355845  7.92944837
   2.05811639  3.63084107  7.92944837
   3.63084107  5.65628313  1.11363511
   4.08355845  2.05811639  1.11363511
   3.98831693  5.80079188  5.79291056
   5.80079188  3.72608259  3.25017292
   0.00000000  3.85719976  8.90842591
   3.85719976  0.00000000  0.13465757
   0.00000000  3.85719976  4.65619931
   3.85719976  0.00000000  4.38688417
   3.85719976  3.85719976  4.52154174
   0.00000000  0.00000000  0.00000000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    8319
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    8330
 k-point  3 :   0.3333 0.3333 0.0000  plane waves:    8339
 k-point  4 :   0.0000 0.0000 0.5000  plane waves:    8324
 k-point  5 :   0.3333 0.0000 0.5000  plane waves:    8324
 k-point  6 :   0.3333 0.3333 0.5000  plane waves:    8352

 maximum and minimum number of plane-waves per node :      8352     8319

 maximum number of plane-waves:      8352
 maximum index in each direction:
   IXMAX=   11   IYMAX=   11   IZMAX=   13
   IXMIN=  -12   IYMIN=  -12   IZMIN=  -14


 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    77581. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      25146. kBytes
   fftplans  :       8371. kBytes
   grid      :       8684. kBytes
   one-center:        404. kBytes
   wavefun   :       4976. kBytes

     INWAV:  cpu time    0.0000: real time    0.0003
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 23   NGZ = 27
  (NGX  = 96   NGY  = 96   NGZ  =112)
  gives a total of  14283 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     188.0000000 magnetization
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3835 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.218
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0020: real time    0.0032


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


    POTLOK:  cpu time    0.0370: real time    0.0489
    SETDIJ:  cpu time    0.0410: real time    0.0404
     EDDAV:  cpu time    1.7607: real time    1.7815
       DOS:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    1.8387: real time    1.8713

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.1270161E+04  (-0.6631776E+04)
 number of electron     188.0000000 magnetization
 augmentation part      188.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5387.27667475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       563.40031397
  PAW double counting   =     12761.27117317   -13739.36478164
  entropy T*S    EENTRO =        -0.00130216
  eigenvalues    EBANDS =       849.92690218
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1270.16135220 eV

  energy without entropy =     1270.16265435  energy(sigma->0) =     1270.16200327


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




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


     EDDAV:  cpu time    1.8637: real time    1.8665
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.8647: real time    1.8667

 eigenvalue-minimisations  :  1580
 total energy-change (2. order) :-0.1232451E+04  (-0.1183826E+04)
 number of electron     188.0000000 magnetization
 augmentation part      188.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5387.27667475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       563.40031397
  PAW double counting   =     12761.27117317   -13739.36478164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -382.52556287
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        37.71018929 eV

  energy without entropy =       37.71018929  energy(sigma->0) =       37.71018929


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




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


     EDDAV:  cpu time    1.9747: real time    1.9775
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.9747: real time    1.9778

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.1522079E+03  (-0.1503388E+03)
 number of electron     188.0000000 magnetization
 augmentation part      188.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5387.27667475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       563.40031397
  PAW double counting   =     12761.27117317   -13739.36478164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -534.73343924
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -114.49768707 eV

  energy without entropy =     -114.49768707  energy(sigma->0) =     -114.49768707


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




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


     EDDAV:  cpu time    2.1067: real time    2.1070
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.1067: real time    2.1072

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5057039E+01  (-0.5023537E+01)
 number of electron     188.0000000 magnetization
 augmentation part      188.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5387.27667475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       563.40031397
  PAW double counting   =     12761.27117317   -13739.36478164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -539.79047776
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.55472560 eV

  energy without entropy =     -119.55472560  energy(sigma->0) =     -119.55472560


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




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


     EDDAV:  cpu time    2.0087: real time    2.0091
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.1210: real time    0.1238
    MIXING:  cpu time    0.0030: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    2.1327: real time    2.1345

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.1077645E+00  (-0.1076779E+00)
 number of electron     187.9999993 magnetization
 augmentation part       32.0298302 magnetization

 Broyden mixing:
  rms(total) = 0.36592E+01    rms(broyden)= 0.36590E+01
  rms(prec ) = 0.38492E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5387.27667475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       563.40031397
  PAW double counting   =     12761.27117317   -13739.36478164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -539.89824224
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.66249008 eV

  energy without entropy =     -119.66249008  energy(sigma->0) =     -119.66249008


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




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


    POTLOK:  cpu time    0.0350: real time    0.0383
    SETDIJ:  cpu time    0.0390: real time    0.0379
     EDDAV:  cpu time    2.3866: real time    2.3878
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.1200: real time    0.1201
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    2.5816: real time    2.5858

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.4460669E+01  (-0.9066768E+00)
 number of electron     187.9999993 magnetization
 augmentation part       32.8601031 magnetization

 Broyden mixing:
  rms(total) = 0.25186E+01    rms(broyden)= 0.25185E+01
  rms(prec ) = 0.25680E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5017
  2.5017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5335.60598311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       564.07994676
  PAW double counting   =     15725.36026824   -16684.52643942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -606.71533544
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.20182156 eV

  energy without entropy =     -115.20182156  energy(sigma->0) =     -115.20182156


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




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


    POTLOK:  cpu time    0.0380: real time    0.0380
    SETDIJ:  cpu time    0.0390: real time    0.0379
     EDDAV:  cpu time    1.9537: real time    1.9551
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.1200: real time    0.1204
    MIXING:  cpu time    0.0020: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    2.1527: real time    2.1528

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8135718E-01  (-0.1201424E+01)
 number of electron     187.9999993 magnetization
 augmentation part       32.9251985 magnetization

 Broyden mixing:
  rms(total) = 0.46500E+00    rms(broyden)= 0.46497E+00
  rms(prec ) = 0.54786E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6546
  0.9495  2.3597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5354.25909472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       567.89890894
  PAW double counting   =     21479.64968100   -22464.62284837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -566.15554700
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.28317874 eV

  energy without entropy =     -115.28317874  energy(sigma->0) =     -115.28317874


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




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


    POTLOK:  cpu time    0.0350: real time    0.0379
    SETDIJ:  cpu time    0.0390: real time    0.0379
     EDDAV:  cpu time    1.9647: real time    1.9653
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.1200: real time    0.1202
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    2.1597: real time    2.1628

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) : 0.2451707E+00  (-0.9273874E-01)
 number of electron     187.9999993 magnetization
 augmentation part       32.8731463 magnetization

 Broyden mixing:
  rms(total) = 0.26268E+00    rms(broyden)= 0.26268E+00
  rms(prec ) = 0.28189E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4725
  2.4000  1.0088  1.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5344.79637250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.97861033
  PAW double counting   =     22039.35714357   -23022.91122964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -575.87188117
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.03800800 eV

  energy without entropy =     -115.03800800  energy(sigma->0) =     -115.03800800


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




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


    POTLOK:  cpu time    0.0360: real time    0.0379
    SETDIJ:  cpu time    0.0380: real time    0.0379
     EDDAV:  cpu time    2.0657: real time    2.0660
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.1200: real time    0.1196
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    2.2607: real time    2.2629

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2110846E-01  (-0.2198892E-01)
 number of electron     187.9999993 magnetization
 augmentation part       32.8578862 magnetization

 Broyden mixing:
  rms(total) = 0.11029E+00    rms(broyden)= 0.11028E+00
  rms(prec ) = 0.11325E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4744
  2.3799  0.9782  1.2698  1.2698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.49101079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.65892651
  PAW double counting   =     22393.73541485   -23376.00274260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.12320894
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01689954 eV

  energy without entropy =     -115.01689954  energy(sigma->0) =     -115.01689954


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




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


    POTLOK:  cpu time    0.0380: real time    0.0380
    SETDIJ:  cpu time    0.0380: real time    0.0380
     EDDAV:  cpu time    2.1487: real time    2.1491
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.1200: real time    0.1203
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    2.3456: real time    2.3468

 eigenvalue-minimisations  :  1900
 total energy-change (2. order) :-0.1063005E-02  (-0.1872723E-02)
 number of electron     187.9999993 magnetization
 augmentation part       32.8617892 magnetization

 Broyden mixing:
  rms(total) = 0.49278E-01    rms(broyden)= 0.49277E-01
  rms(prec ) = 0.51914E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4365
  2.2059  1.5225  1.5225  1.0013  0.9302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.67924951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.68571392
  PAW double counting   =     22367.28348305   -23349.39901852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.11461290
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01796255 eV

  energy without entropy =     -115.01796255  energy(sigma->0) =     -115.01796255


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




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


    POTLOK:  cpu time    0.0380: real time    0.0378
    SETDIJ:  cpu time    0.0380: real time    0.0380
     EDDAV:  cpu time    2.3266: real time    2.3279
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.1200: real time    0.1202
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    2.5236: real time    2.5253

 eigenvalue-minimisations  :  2060
 total energy-change (2. order) : 0.3497802E-03  (-0.4343416E-03)
 number of electron     187.9999993 magnetization
 augmentation part       32.8606869 magnetization

 Broyden mixing:
  rms(total) = 0.18568E-01    rms(broyden)= 0.18567E-01
  rms(prec ) = 0.19971E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4586
  2.3594  2.3594  1.1344  1.1344  0.8820  0.8820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.54920225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.65263298
  PAW double counting   =     22331.37559316   -23313.31231807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.39004000
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01761277 eV

  energy without entropy =     -115.01761277  energy(sigma->0) =     -115.01761277


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




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


    POTLOK:  cpu time    0.0360: real time    0.0380
    SETDIJ:  cpu time    0.0390: real time    0.0380
     EDDAV:  cpu time    2.0787: real time    2.0798
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.1200: real time    0.1201
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    2.2757: real time    2.2774

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1003917E-03  (-0.1756190E-03)
 number of electron     187.9999993 magnetization
 augmentation part       32.8600208 magnetization

 Broyden mixing:
  rms(total) = 0.84022E-02    rms(broyden)= 0.84019E-02
  rms(prec ) = 0.90676E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4532
  2.1626  2.1626  1.6225  1.2560  1.0995  1.0995  0.7699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.42785406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.63641323
  PAW double counting   =     22310.83727041   -23292.65585685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.61340731
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01771316 eV

  energy without entropy =     -115.01771316  energy(sigma->0) =     -115.01771316


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




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


    POTLOK:  cpu time    0.0350: real time    0.0377
    SETDIJ:  cpu time    0.0390: real time    0.0380
     EDDAV:  cpu time    2.1217: real time    2.1223
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.1190: real time    0.1193
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    2.3166: real time    2.3188

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.1575208E-04  (-0.2019601E-04)
 number of electron     187.9999993 magnetization
 augmentation part       32.8602109 magnetization

 Broyden mixing:
  rms(total) = 0.39936E-02    rms(broyden)= 0.39935E-02
  rms(prec ) = 0.44573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5114
  2.4038  2.4038  2.2781  1.0042  1.0042  1.1197  1.1197  0.7580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.54653707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.64871322
  PAW double counting   =     22307.73267196   -23289.59472946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.46356898
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01772891 eV

  energy without entropy =     -115.01772891  energy(sigma->0) =     -115.01772891


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




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


    POTLOK:  cpu time    0.0370: real time    0.0380
    SETDIJ:  cpu time    0.0390: real time    0.0379
     EDDAV:  cpu time    2.0767: real time    2.0776
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.1200: real time    0.1197
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    2.2737: real time    2.2747

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1715956E-04  (-0.3743596E-05)
 number of electron     187.9999993 magnetization
 augmentation part       32.8589834 magnetization

 Broyden mixing:
  rms(total) = 0.19383E-02    rms(broyden)= 0.19382E-02
  rms(prec ) = 0.20659E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4438
  2.4718  2.1020  2.1020  1.2364  1.2364  1.1055  1.1055  0.8648  0.7696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.62002533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.65673291
  PAW double counting   =     22309.83116162   -23291.73351018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.35782652
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01774607 eV

  energy without entropy =     -115.01774607  energy(sigma->0) =     -115.01774607


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




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


    POTLOK:  cpu time    0.0380: real time    0.0378
    SETDIJ:  cpu time    0.0380: real time    0.0378
     EDDAV:  cpu time    2.2827: real time    2.2840
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.1200: real time    0.1203
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    2.4796: real time    2.4814

 eigenvalue-minimisations  :  2020
 total energy-change (2. order) :-0.5942638E-07  (-0.8031554E-06)
 number of electron     187.9999993 magnetization
 augmentation part       32.8593885 magnetization

 Broyden mixing:
  rms(total) = 0.10352E-02    rms(broyden)= 0.10350E-02
  rms(prec ) = 0.10879E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4005
  2.4707  2.0806  2.0806  1.3348  1.3348  1.1089  1.1089  0.8696  0.8696  0.7465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.58589371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.65652395
  PAW double counting   =     22312.85805133   -23294.74375536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.40839377
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01774613 eV

  energy without entropy =     -115.01774613  energy(sigma->0) =     -115.01774613


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0379
    SETDIJ:  cpu time    0.0390: real time    0.0378
     EDDAV:  cpu time    2.0717: real time    2.0731
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.1190: real time    0.1201
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    2.2687: real time    2.2706

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.7692433E-06  (-0.2226869E-06)
 number of electron     187.9999993 magnetization
 augmentation part       32.8594596 magnetization

 Broyden mixing:
  rms(total) = 0.42424E-03    rms(broyden)= 0.42375E-03
  rms(prec ) = 0.45703E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4355
  2.4989  2.2983  1.7903  1.7903  1.3902  1.1985  1.1985  0.9830  0.9830  0.7594
  0.9002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.59720293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.65706686
  PAW double counting   =     22312.46711589   -23294.35505455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.39539359
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01774690 eV

  energy without entropy =     -115.01774690  energy(sigma->0) =     -115.01774690


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0378
    SETDIJ:  cpu time    0.0380: real time    0.0378
     EDDAV:  cpu time    2.0637: real time    2.0642
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.1210: real time    0.1212
    MIXING:  cpu time    0.0030: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2637: real time    2.2638

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3738332E-06  (-0.2949911E-07)
 number of electron     187.9999993 magnetization
 augmentation part       32.8594326 magnetization

 Broyden mixing:
  rms(total) = 0.13421E-03    rms(broyden)= 0.13268E-03
  rms(prec ) = 0.15070E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4629
  2.6230  2.4169  2.0116  2.0116  1.3453  1.3453  1.1296  1.1296  0.7600  0.9317
  0.9249  0.9249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.60638333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.65752944
  PAW double counting   =     22312.31574964   -23294.20607900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.38428544
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01774728 eV

  energy without entropy =     -115.01774728  energy(sigma->0) =     -115.01774728


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0381
    SETDIJ:  cpu time    0.0380: real time    0.0378
     EDDAV:  cpu time    2.0137: real time    2.0139
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.1190: real time    0.1201
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    2.2097: real time    2.2117

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1438621E-06  (-0.8193283E-08)
 number of electron     187.9999993 magnetization
 augmentation part       32.8594370 magnetization

 Broyden mixing:
  rms(total) = 0.88933E-04    rms(broyden)= 0.86609E-04
  rms(prec ) = 0.91022E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4848
  2.8590  2.3612  1.9981  1.9981  1.6218  1.6218  1.1641  1.1641  0.9814  0.9814
  0.7565  0.9011  0.8946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.61059501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.65775647
  PAW double counting   =     22312.21006720   -23294.10108479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.37961270
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01774742 eV

  energy without entropy =     -115.01774742  energy(sigma->0) =     -115.01774742


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0382
    SETDIJ:  cpu time    0.0380: real time    0.0378
     EDDAV:  cpu time    1.5458: real time    1.5466
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.1180: real time    0.1190
    MIXING:  cpu time    0.0020: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    1.7407: real time    1.7435

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.2631350E-07  (-0.1282877E-08)
 number of electron     187.9999993 magnetization
 augmentation part       32.8594345 magnetization

 Broyden mixing:
  rms(total) = 0.57292E-04    rms(broyden)= 0.53615E-04
  rms(prec ) = 0.55130E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4854
  2.8941  2.2740  2.2740  1.8169  1.8169  1.7529  1.1966  1.1966  1.0432  1.0432
  0.7562  0.9474  0.8919  0.8919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.61120959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.65776710
  PAW double counting   =     22312.13625874   -23294.02738161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.37890344
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01774739 eV

  energy without entropy =     -115.01774739  energy(sigma->0) =     -115.01774739


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0381
    SETDIJ:  cpu time    0.0390: real time    0.0388
     EDDAV:  cpu time    1.4438: real time    1.4432
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.1280: real time    0.1275
    MIXING:  cpu time    0.0020: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    1.6487: real time    1.6495

 eigenvalue-minimisations  :  1060
 total energy-change (2. order) : 0.1911394E-07  (-0.4250316E-09)
 number of electron     187.9999993 magnetization
 augmentation part       32.8594396 magnetization

 Broyden mixing:
  rms(total) = 0.34798E-04    rms(broyden)= 0.28339E-04
  rms(prec ) = 0.29121E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4872
  2.9246  2.4637  2.4637  1.9666  1.9666  1.4160  1.4160  1.1341  1.1341  0.9580
  0.9580  0.7531  0.9814  0.8862  0.8862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.61101071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.65775680
  PAW double counting   =     22312.11805547   -23294.00890729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.37936307
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01774737 eV

  energy without entropy =     -115.01774737  energy(sigma->0) =     -115.01774737


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0378
    SETDIJ:  cpu time    0.0390: real time    0.0380
     EDDAV:  cpu time    1.4478: real time    1.4472
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.1190: real time    0.1198
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    1.6427: real time    1.6449

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.1006993E-07  (-0.2119107E-09)
 number of electron     187.9999993 magnetization
 augmentation part       32.8594404 magnetization

 Broyden mixing:
  rms(total) = 0.23912E-04    rms(broyden)= 0.12808E-04
  rms(prec ) = 0.13181E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5088
  2.9567  2.7370  2.2153  2.2153  1.8158  1.8158  1.5760  1.2185  1.2185  0.9742
  0.9742  1.0799  0.9589  0.9589  0.7608  0.6649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.61088447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.65775212
  PAW double counting   =     22312.12647837   -23294.01720791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.37960689
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01774736 eV

  energy without entropy =     -115.01774736  energy(sigma->0) =     -115.01774736


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0377
    SETDIJ:  cpu time    0.0390: real time    0.0379
     EDDAV:  cpu time    1.4248: real time    1.4249
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.4998: real time    1.5008

 eigenvalue-minimisations  :  1060
 total energy-change (2. order) :-0.2539309E-08  (-0.6150061E-10)
 number of electron     187.9999993 magnetization
 augmentation part       32.8594404 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.08850385
  Ewald energy   TEWEN  =     -9828.87559551
  -Hartree energ DENC   =     -5339.61084185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.65775425
  PAW double counting   =     22312.14357896   -23294.03425807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.37970208
  atomic energy  EATOM  =     15605.99281308
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.01774737 eV

  energy without entropy =     -115.01774737  energy(sigma->0) =     -115.01774737


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




 average (electrostatic) potential at core
  the test charge radii are     0.9587  0.9698  0.9521
  (the norm of the test charge is              1.0000)
       1 -87.0694       2 -87.0694       3 -87.0694       4 -87.0694       5 -88.3762
       6 -88.3762       7 -88.3762       8 -88.3762       9 -88.3762      10 -88.3762
      11 -87.8961      12 -87.8961      13 -87.8961      14 -87.8961      15 -87.8961
      16 -87.8961      17 -87.8961      18 -87.8961      19 -88.3762      20 -88.3762
      21 -35.4959      22 -35.4959      23 -35.4959      24 -35.4959      25 -35.7048
      26 -35.7048



 E-fermi :   2.9186     XC(G=0):  -9.5081     alpha+bet : -8.9881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1     -12.7487      2.00000
      2     -12.4718      2.00000
      3     -12.4148      2.00000
      4     -12.4148      2.00000
      5     -10.1692      2.00000
      6      -9.9847      2.00000
      7      -9.9602      2.00000
      8      -9.8974      2.00000
      9      -9.8357      2.00000
     10      -9.8095      2.00000
     11      -9.8095      2.00000
     12      -9.6290      2.00000
     13      -9.6290      2.00000
     14      -9.4911      2.00000
     15      -9.4911      2.00000
     16      -9.2241      2.00000
     17      -6.2322      2.00000
     18      -5.6540      2.00000
     19      -5.4831      2.00000
     20      -5.4831      2.00000
     21      -4.0675      2.00000
     22      -3.8633      2.00000
     23      -3.8569      2.00000
     24      -3.8380      2.00000
     25      -3.8003      2.00000
     26      -3.8003      2.00000
     27      -3.7696      2.00000
     28      -3.7285      2.00000
     29      -3.7285      2.00000
     30      -3.5979      2.00000
     31      -3.5679      2.00000
     32      -3.5472      2.00000
     33      -3.5403      2.00000
     34      -3.5403      2.00000
     35      -3.4972      2.00000
     36      -3.4535      2.00000
     37      -3.4535      2.00000
     38      -3.4115      2.00000
     39      -3.3880      2.00000
     40      -3.3819      2.00000
     41      -3.3582      2.00000
     42      -3.3551      2.00000
     43      -3.3551      2.00000
     44      -3.3482      2.00000
     45      -3.3313      2.00000
     46      -3.3174      2.00000
     47      -3.2776      2.00000
     48      -3.2109      2.00000
     49      -3.2109      2.00000
     50      -3.1797      2.00000
     51      -3.1161      2.00000
     52      -3.0444      2.00000
     53      -2.4413      2.00000
     54      -2.4413      2.00000
     55      -2.1621      2.00000
     56      -2.0090      2.00000
     57      -2.0090      2.00000
     58      -1.9923      2.00000
     59      -1.8776      2.00000
     60      -1.8035      2.00000
     61      -1.5829      2.00000
     62      -1.5829      2.00000
     63      -1.4594      2.00000
     64      -1.3267      2.00000
     65      -1.2150      2.00000
     66      -0.6090      2.00000
     67      -0.5010      2.00000
     68      -0.1278      2.00000
     69       0.0985      2.00000
     70       0.2803      2.00000
     71       0.2803      2.00000
     72       0.2848      2.00000
     73       0.6939      2.00000
     74       0.7624      2.00000
     75       0.8313      2.00000
     76       0.8313      2.00000
     77       0.9906      2.00000
     78       0.9906      2.00000
     79       1.0792      2.00000
     80       1.0792      2.00000
     81       1.4898      2.00000
     82       1.4898      2.00000
     83       1.6227      2.00000
     84       1.8669      2.00000
     85       1.8669      2.00000
     86       1.8791      2.00000
     87       1.9661      2.00000
     88       2.1346      2.00000
     89       2.1346      2.00000
     90       2.3012      2.00000
     91       2.4490      2.00000
     92       2.4490      2.00000
     93       2.7963      2.00000
     94       2.8734      2.00000
     95       5.1039      0.00000
     96       5.4731      0.00000
     97       5.5320      0.00000
     98       5.5583      0.00000
     99       5.5583      0.00000
    100       5.8852      0.00000
    101       5.9917      0.00000
    102       5.9993      0.00000
    103       5.9993      0.00000
    104       6.2749      0.00000
    105       6.5009      0.00000
    106       6.5009      0.00000
    107       6.6658      0.00000
    108       6.8099      0.00000
    109       7.2576      0.00000
    110       7.5986      0.00000
    111       7.7002      0.00000
    112       7.7002      0.00000
    113       7.8182      0.00000
    114       7.9765      0.00000
    115       8.0575      0.00000
    116       8.4511      0.00000
    117       8.5308      0.00000
    118       8.6269      0.00000
    119       8.7231      0.00000
    120       8.7237      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation
      1     -12.6722      2.00000
      2     -12.5076      2.00000
      3     -12.4529      2.00000
      4     -12.4259      2.00000
      5     -10.0929      2.00000
      6      -9.9550      2.00000
      7      -9.9189      2.00000
      8      -9.9146      2.00000
      9      -9.9043      2.00000
     10      -9.8019      2.00000
     11      -9.7406      2.00000
     12      -9.7301      2.00000
     13      -9.6692      2.00000
     14      -9.5701      2.00000
     15      -9.4142      2.00000
     16      -9.2766      2.00000
     17      -6.0326      2.00000
     18      -5.6716      2.00000
     19      -5.5556      2.00000
     20      -5.4779      2.00000
     21      -3.9830      2.00000
     22      -3.8630      2.00000
     23      -3.8421      2.00000
     24      -3.8241      2.00000
     25      -3.7960      2.00000
     26      -3.7931      2.00000
     27      -3.7679      2.00000
     28      -3.7120      2.00000
     29      -3.6760      2.00000
     30      -3.6526      2.00000
     31      -3.6449      2.00000
     32      -3.5963      2.00000
     33      -3.5744      2.00000
     34      -3.4985      2.00000
     35      -3.4898      2.00000
     36      -3.4829      2.00000
     37      -3.4559      2.00000
     38      -3.4227      2.00000
     39      -3.4222      2.00000
     40      -3.3934      2.00000
     41      -3.3721      2.00000
     42      -3.3614      2.00000
     43      -3.3356      2.00000
     44      -3.3300      2.00000
     45      -3.3229      2.00000
     46      -3.2869      2.00000
     47      -3.2817      2.00000
     48      -3.2671      2.00000
     49      -3.1862      2.00000
     50      -3.0732      2.00000
     51      -3.0533      2.00000
     52      -2.8487      2.00000
     53      -2.8008      2.00000
     54      -2.3186      2.00000
     55      -2.2105      2.00000
     56      -2.0217      2.00000
     57      -2.0018      2.00000
     58      -1.9687      2.00000
     59      -1.9483      2.00000
     60      -1.8296      2.00000
     61      -1.6982      2.00000
     62      -1.6187      2.00000
     63      -1.4504      2.00000
     64      -1.2257      2.00000
     65      -0.8295      2.00000
     66      -0.4617      2.00000
     67      -0.2546      2.00000
     68      -0.2369      2.00000
     69      -0.1826      2.00000
     70       0.1338      2.00000
     71       0.2786      2.00000
     72       0.4181      2.00000
     73       0.4338      2.00000
     74       0.7010      2.00000
     75       0.7843      2.00000
     76       0.9157      2.00000
     77       0.9234      2.00000
     78       1.1016      2.00000
     79       1.1473      2.00000
     80       1.3036      2.00000
     81       1.3300      2.00000
     82       1.4996      2.00000
     83       1.5675      2.00000
     84       1.6234      2.00000
     85       1.7544      2.00000
     86       1.8333      2.00000
     87       1.8638      2.00000
     88       2.0090      2.00000
     89       2.0310      2.00000
     90       2.0783      2.00000
     91       2.2364      2.00000
     92       2.4291      2.00000
     93       2.4603      2.00000
     94       2.6783      2.00000
     95       5.2739      0.00000
     96       5.5336      0.00000
     97       5.6913      0.00000
     98       5.7104      0.00000
     99       6.1701      0.00000
    100       6.1772      0.00000
    101       6.4263      0.00000
    102       6.4456      0.00000
    103       6.4645      0.00000
    104       6.7170      0.00000
    105       6.7831      0.00000
    106       6.8336      0.00000
    107       6.8722      0.00000
    108       6.9519      0.00000
    109       7.1083      0.00000
    110       7.4215      0.00000
    111       7.4871      0.00000
    112       7.6493      0.00000
    113       7.6870      0.00000
    114       7.8117      0.00000
    115       7.8638      0.00000
    116       8.3372      0.00000
    117       8.5283      0.00000
    118       8.6466      0.00000
    119       8.8909      0.00000
    120       9.0383      0.00000

 k-point     3 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation
      1     -12.6123      2.00000
      2     -12.4907      2.00000
      3     -12.4887      2.00000
      4     -12.4614      2.00000
      5     -10.0834      2.00000
      6     -10.0079      2.00000
      7      -9.9432      2.00000
      8      -9.9229      2.00000
      9      -9.8924      2.00000
     10      -9.8714      2.00000
     11      -9.7627      2.00000
     12      -9.7202      2.00000
     13      -9.5742      2.00000
     14      -9.4803      2.00000
     15      -9.4488      2.00000
     16      -9.3230      2.00000
     17      -5.8849      2.00000
     18      -5.6504      2.00000
     19      -5.5694      2.00000
     20      -5.5513      2.00000
     21      -3.9303      2.00000
     22      -3.8602      2.00000
     23      -3.8583      2.00000
     24      -3.8440      2.00000
     25      -3.8203      2.00000
     26      -3.7826      2.00000
     27      -3.7177      2.00000
     28      -3.7087      2.00000
     29      -3.6726      2.00000
     30      -3.6610      2.00000
     31      -3.6364      2.00000
     32      -3.5958      2.00000
     33      -3.5771      2.00000
     34      -3.5060      2.00000
     35      -3.4985      2.00000
     36      -3.4837      2.00000
     37      -3.4549      2.00000
     38      -3.4258      2.00000
     39      -3.4052      2.00000
     40      -3.3939      2.00000
     41      -3.3801      2.00000
     42      -3.3710      2.00000
     43      -3.3528      2.00000
     44      -3.3467      2.00000
     45      -3.3386      2.00000
     46      -3.3148      2.00000
     47      -3.2914      2.00000
     48      -3.2860      2.00000
     49      -3.2458      2.00000
     50      -3.1984      2.00000
     51      -2.8967      2.00000
     52      -2.8432      2.00000
     53      -2.6782      2.00000
     54      -2.3701      2.00000
     55      -2.1799      2.00000
     56      -2.0044      2.00000
     57      -1.9129      2.00000
     58      -1.8722      2.00000
     59      -1.8278      2.00000
     60      -1.7883      2.00000
     61      -1.6713      2.00000
     62      -1.5956      2.00000
     63      -1.4620      2.00000
     64      -1.0149      2.00000
     65      -0.8256      2.00000
     66      -0.5154      2.00000
     67      -0.4076      2.00000
     68      -0.3960      2.00000
     69      -0.2414      2.00000
     70      -0.1183      2.00000
     71       0.1140      2.00000
     72       0.3463      2.00000
     73       0.4684      2.00000
     74       0.7533      2.00000
     75       0.8795      2.00000
     76       0.9384      2.00000
     77       1.0172      2.00000
     78       1.0542      2.00000
     79       1.1887      2.00000
     80       1.2073      2.00000
     81       1.2481      2.00000
     82       1.3665      2.00000
     83       1.4326      2.00000
     84       1.5052      2.00000
     85       1.6660      2.00000
     86       1.7026      2.00000
     87       1.7891      2.00000
     88       1.7946      2.00000
     89       1.9611      2.00000
     90       2.0481      2.00000
     91       2.2450      2.00000
     92       2.4882      2.00000
     93       2.6120      2.00000
     94       2.6639      2.00000
     95       5.4582      0.00000
     96       5.7945      0.00000
     97       5.8158      0.00000
     98       6.1497      0.00000
     99       6.1812      0.00000
    100       6.2868      0.00000
    101       6.4512      0.00000
    102       6.5941      0.00000
    103       6.6517      0.00000
    104       6.6816      0.00000
    105       6.8011      0.00000
    106       6.8855      0.00000
    107       6.9810      0.00000
    108       7.1123      0.00000
    109       7.2161      0.00000
    110       7.3887      0.00000
    111       7.4686      0.00000
    112       7.4960      0.00000
    113       7.7945      0.00000
    114       7.8828      0.00000
    115       8.3894      0.00000
    116       8.6382      0.00000
    117       8.7028      0.00000
    118       8.8009      0.00000
    119       8.8319      0.00000
    120       9.1789      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation
      1     -12.6222      2.00000
      2     -12.6222      2.00000
      3     -12.4146      2.00000
      4     -12.4146      2.00000
      5     -10.0359      2.00000
      6     -10.0359      2.00000
      7      -9.9134      2.00000
      8      -9.9134      2.00000
      9      -9.8049      2.00000
     10      -9.8049      2.00000
     11      -9.6365      2.00000
     12      -9.6365      2.00000
     13      -9.6036      2.00000
     14      -9.6036      2.00000
     15      -9.4905      2.00000
     16      -9.4905      2.00000
     17      -5.9094      2.00000
     18      -5.9094      2.00000
     19      -5.4734      2.00000
     20      -5.4734      2.00000
     21      -3.9269      2.00000
     22      -3.9269      2.00000
     23      -3.8435      2.00000
     24      -3.8435      2.00000
     25      -3.7690      2.00000
     26      -3.7690      2.00000
     27      -3.7601      2.00000
     28      -3.7601      2.00000
     29      -3.6381      2.00000
     30      -3.6381      2.00000
     31      -3.5443      2.00000
     32      -3.5443      2.00000
     33      -3.5204      2.00000
     34      -3.5204      2.00000
     35      -3.4530      2.00000
     36      -3.4530      2.00000
     37      -3.4063      2.00000
     38      -3.4063      2.00000
     39      -3.3768      2.00000
     40      -3.3768      2.00000
     41      -3.3746      2.00000
     42      -3.3746      2.00000
     43      -3.3525      2.00000
     44      -3.3525      2.00000
     45      -3.3113      2.00000
     46      -3.3113      2.00000
     47      -3.3020      2.00000
     48      -3.3020      2.00000
     49      -3.1481      2.00000
     50      -3.1481      2.00000
     51      -2.8536      2.00000
     52      -2.8536      2.00000
     53      -2.7589      2.00000
     54      -2.7589      2.00000
     55      -2.2393      2.00000
     56      -2.2393      2.00000
     57      -2.0739      2.00000
     58      -2.0739      2.00000
     59      -1.9673      2.00000
     60      -1.9673      2.00000
     61      -1.9073      2.00000
     62      -1.9073      2.00000
     63      -1.4705      2.00000
     64      -1.4705      2.00000
     65      -0.3316      2.00000
     66      -0.3316      2.00000
     67      -0.2731      2.00000
     68      -0.2731      2.00000
     69       0.3697      2.00000
     70       0.3697      2.00000
     71       0.7559      2.00000
     72       0.7559      2.00000
     73       0.7637      2.00000
     74       0.7637      2.00000
     75       0.8509      2.00000
     76       0.8509      2.00000
     77       0.9842      2.00000
     78       0.9842      2.00000
     79       1.2426      2.00000
     80       1.2426      2.00000
     81       1.3930      2.00000
     82       1.3930      2.00000
     83       1.4650      2.00000
     84       1.4650      2.00000
     85       1.7506      2.00000
     86       1.7506      2.00000
     87       1.8457      2.00000
     88       1.8457      2.00000
     89       2.2183      2.00000
     90       2.2183      2.00000
     91       2.3407      2.00000
     92       2.3407      2.00000
     93       2.3834      2.00000
     94       2.3834      2.00000
     95       5.5783      0.00000
     96       5.5783      0.00000
     97       5.6209      0.00000
     98       5.6209      0.00000
     99       6.1297      0.00000
    100       6.1297      0.00000
    101       6.2295      0.00000
    102       6.2295      0.00000
    103       6.7283      0.00000
    104       6.7283      0.00000
    105       6.9632      0.00000
    106       6.9632      0.00000
    107       6.9760      0.00000
    108       6.9760      0.00000
    109       7.0793      0.00000
    110       7.0793      0.00000
    111       7.1786      0.00000
    112       7.1786      0.00000
    113       7.3915      0.00000
    114       7.3915      0.00000
    115       7.4360      0.00000
    116       7.4360      0.00000
    117       8.0919      0.00000
    118       8.0919      0.00000
    119       9.0339      0.00000
    120       9.0343      0.00000

 k-point     5 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation
      1     -12.5717      2.00000
      2     -12.5717      2.00000
      3     -12.4649      2.00000
      4     -12.4649      2.00000
      5     -10.0243      2.00000
      6     -10.0243      2.00000
      7      -9.8906      2.00000
      8      -9.8906      2.00000
      9      -9.8478      2.00000
     10      -9.8478      2.00000
     11      -9.7412      2.00000
     12      -9.7412      2.00000
     13      -9.5392      2.00000
     14      -9.5392      2.00000
     15      -9.4555      2.00000
     16      -9.4555      2.00000
     17      -5.7953      2.00000
     18      -5.7953      2.00000
     19      -5.5683      2.00000
     20      -5.5683      2.00000
     21      -3.8901      2.00000
     22      -3.8901      2.00000
     23      -3.8345      2.00000
     24      -3.8345      2.00000
     25      -3.7746      2.00000
     26      -3.7746      2.00000
     27      -3.7275      2.00000
     28      -3.7275      2.00000
     29      -3.6931      2.00000
     30      -3.6931      2.00000
     31      -3.6090      2.00000
     32      -3.6090      2.00000
     33      -3.5253      2.00000
     34      -3.5253      2.00000
     35      -3.5001      2.00000
     36      -3.5001      2.00000
     37      -3.4722      2.00000
     38      -3.4722      2.00000
     39      -3.3731      2.00000
     40      -3.3731      2.00000
     41      -3.3506      2.00000
     42      -3.3506      2.00000
     43      -3.3406      2.00000
     44      -3.3406      2.00000
     45      -3.3076      2.00000
     46      -3.3076      2.00000
     47      -3.2868      2.00000
     48      -3.2868      2.00000
     49      -3.2167      2.00000
     50      -3.2167      2.00000
     51      -2.7992      2.00000
     52      -2.7992      2.00000
     53      -2.5383      2.00000
     54      -2.5383      2.00000
     55      -2.2951      2.00000
     56      -2.2951      2.00000
     57      -2.0826      2.00000
     58      -2.0826      2.00000
     59      -1.9221      2.00000
     60      -1.9221      2.00000
     61      -1.5948      2.00000
     62      -1.5948      2.00000
     63      -1.2864      2.00000
     64      -1.2864      2.00000
     65      -0.5715      2.00000
     66      -0.5715      2.00000
     67      -0.4128      2.00000
     68      -0.4128      2.00000
     69       0.2136      2.00000
     70       0.2136      2.00000
     71       0.4208      2.00000
     72       0.4208      2.00000
     73       0.5631      2.00000
     74       0.5631      2.00000
     75       0.7778      2.00000
     76       0.7778      2.00000
     77       0.9164      2.00000
     78       0.9164      2.00000
     79       1.1993      2.00000
     80       1.1993      2.00000
     81       1.3333      2.00000
     82       1.3333      2.00000
     83       1.4672      2.00000
     84       1.4672      2.00000
     85       1.8160      2.00000
     86       1.8160      2.00000
     87       2.0608      2.00000
     88       2.0608      2.00000
     89       2.1942      2.00000
     90       2.1942      2.00000
     91       2.3336      2.00000
     92       2.3336      2.00000
     93       2.5773      2.00000
     94       2.5773      2.00000
     95       5.5534      0.00000
     96       5.5534      0.00000
     97       5.6847      0.00000
     98       5.6847      0.00000
     99       6.2003      0.00000
    100       6.2003      0.00000
    101       6.4947      0.00000
    102       6.4947      0.00000
    103       6.5488      0.00000
    104       6.5488      0.00000
    105       6.7729      0.00000
    106       6.7729      0.00000
    107       6.9559      0.00000
    108       6.9559      0.00000
    109       7.0398      0.00000
    110       7.0398      0.00000
    111       7.4770      0.00000
    112       7.4770      0.00000
    113       7.7527      0.00000
    114       7.7527      0.00000
    115       7.9154      0.00000
    116       7.9154      0.00000
    117       8.6158      0.00000
    118       8.6158      0.00000
    119       9.0078      0.00000
    120       9.0078      0.00000

 k-point     6 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation
      1     -12.5442      2.00000
      2     -12.5404      2.00000
      3     -12.4878      2.00000
      4     -12.4832      2.00000
      5     -10.1635      2.00000
      6     -10.0240      2.00000
      7      -9.9812      2.00000
      8      -9.9791      2.00000
      9      -9.8342      2.00000
     10      -9.7804      2.00000
     11      -9.7154      2.00000
     12      -9.6486      2.00000
     13      -9.5434      2.00000
     14      -9.4752      2.00000
     15      -9.4655      2.00000
     16      -9.4056      2.00000
     17      -5.7706      2.00000
     18      -5.7198      2.00000
     19      -5.6428      2.00000
     20      -5.5808      2.00000
     21      -3.9021      2.00000
     22      -3.8900      2.00000
     23      -3.8574      2.00000
     24      -3.7994      2.00000
     25      -3.7706      2.00000
     26      -3.7552      2.00000
     27      -3.7289      2.00000
     28      -3.7199      2.00000
     29      -3.6991      2.00000
     30      -3.6662      2.00000
     31      -3.6290      2.00000
     32      -3.6264      2.00000
     33      -3.5766      2.00000
     34      -3.5705      2.00000
     35      -3.5500      2.00000
     36      -3.5148      2.00000
     37      -3.4745      2.00000
     38      -3.4603      2.00000
     39      -3.4344      2.00000
     40      -3.3864      2.00000
     41      -3.3661      2.00000
     42      -3.3609      2.00000
     43      -3.3605      2.00000
     44      -3.3460      2.00000
     45      -3.3392      2.00000
     46      -3.3311      2.00000
     47      -3.3100      2.00000
     48      -3.3089      2.00000
     49      -3.2823      2.00000
     50      -3.2468      2.00000
     51      -2.5571      2.00000
     52      -2.5100      2.00000
     53      -2.4214      2.00000
     54      -2.3189      2.00000
     55      -2.2249      2.00000
     56      -2.1850      2.00000
     57      -2.0776      2.00000
     58      -1.9413      2.00000
     59      -1.9290      2.00000
     60      -1.8596      2.00000
     61      -1.8254      2.00000
     62      -1.5014      2.00000
     63      -1.1740      2.00000
     64      -1.1471      2.00000
     65      -0.7038      2.00000
     66      -0.6393      2.00000
     67      -0.6011      2.00000
     68      -0.5274      2.00000
     69      -0.0651      2.00000
     70       0.1234      2.00000
     71       0.2830      2.00000
     72       0.3361      2.00000
     73       0.3875      2.00000
     74       0.5728      2.00000
     75       0.6148      2.00000
     76       0.8191      2.00000
     77       0.9277      2.00000
     78       0.9367      2.00000
     79       1.0628      2.00000
     80       1.1443      2.00000
     81       1.2825      2.00000
     82       1.3412      2.00000
     83       1.3938      2.00000
     84       1.4515      2.00000
     85       1.7814      2.00000
     86       1.7816      2.00000
     87       1.9356      2.00000
     88       1.9487      2.00000
     89       2.1450      2.00000
     90       2.2568      2.00000
     91       2.3555      2.00000
     92       2.4671      2.00000
     93       2.4896      2.00000
     94       2.5916      2.00000
     95       5.7837      0.00000
     96       5.7988      0.00000
     97       5.8834      0.00000
     98       5.9421      0.00000
     99       6.2475      0.00000
    100       6.3322      0.00000
    101       6.3700      0.00000
    102       6.3945      0.00000
    103       6.7236      0.00000
    104       6.8105      0.00000
    105       6.8436      0.00000
    106       6.9665      0.00000
    107       6.9764      0.00000
    108       7.0205      0.00000
    109       7.0344      0.00000
    110       7.3703      0.00000
    111       7.7936      0.00000
    112       7.9787      0.00000
    113       8.0924      0.00000
    114       8.1318      0.00000
    115       8.1717      0.00000
    116       8.3908      0.00000
    117       8.7199      0.00000
    118       8.7569      0.00000
    119       8.8087      0.00000
    120       9.0688      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
 29.262  36.503   0.007  -0.000  -0.007   0.011  -0.000  -0.011
 36.503  45.539   0.009  -0.000  -0.009   0.014  -0.000  -0.014
  0.007   0.009   6.442  -0.000   0.001   9.962  -0.000   0.001
 -0.000  -0.000  -0.000   6.440  -0.000  -0.000   9.959  -0.000
 -0.007  -0.009   0.001  -0.000   6.442   0.001  -0.000   9.962
  0.011   0.014   9.962  -0.000   0.001  15.424  -0.001   0.002
 -0.000  -0.000  -0.000   9.959  -0.000  -0.001  15.419  -0.001
 -0.011  -0.014   0.001  -0.000   9.962   0.002  -0.001  15.424
 total augmentation occupancy for first ion, spin component:           1
 10.351  -5.980   0.055   0.000  -0.055   0.006   0.000  -0.006
 -5.980   3.980  -0.087   0.000   0.087   0.008   0.000  -0.008
  0.055  -0.087   4.202  -0.320   0.148  -1.393   0.137  -0.072
  0.000   0.000  -0.320   3.780  -0.320   0.137  -1.179   0.137
 -0.055   0.087   0.148  -0.320   4.202  -0.072   0.137  -1.393
  0.006   0.008  -1.393   0.137  -0.072   0.506  -0.060   0.032
  0.000   0.000   0.137  -1.179   0.137  -0.060   0.409  -0.060
 -0.006  -0.008  -0.072   0.137  -1.393   0.032  -0.060   0.506


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


    CHARGE:  cpu time    0.1200: real time    0.1199
    FORLOC:  cpu time    0.0090: real time    0.0079
    FORNL :  cpu time    0.8489: real time    0.8493
    STRESS:  cpu time    2.0987: real time    2.0981
    FORCOR:  cpu time    0.0420: real time    0.0412
    FORHAR:  cpu time    0.0140: real time    0.0145
    MIXING:  cpu time    0.0020: real time    0.0023
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   445.08850   445.08850   445.08850
  Ewald   -3098.41030 -3098.41030 -3632.08730     0.00000    -0.00000    -0.00000
  Hartree  1865.13123  1865.13123  1609.34873    -0.00000    -0.00000    -0.00000
  E(xc)    -828.87050  -828.87050  -829.26659     0.00000    -0.00000    -0.00000
  Local   -1389.53089 -1389.53089  -644.61117     0.00000    -0.00000    -0.00000
  n-local  1176.70643  1180.32415  1178.18945     0.06437    -0.00000    -0.00000
  augment   -81.02489   -81.02489   -82.89436    -0.00000     0.00001     0.00001
  Kinetic  1902.37621  1915.82729  1956.23281    -0.02438    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00019     0.00019     0.00006     0.00000    -0.00000     0.00000
  in kB       0.00055     0.00055     0.00019     0.00000    -0.00000     0.00000
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      359.74
  volume of cell :      538.17
      direct lattice vectors                 reciprocal lattice vectors
     7.714399520  0.000000000  0.000000000     0.129627717  0.000000000  0.000000000
     0.000000000  7.714399520  0.000000000     0.000000000  0.129627717  0.000000000
     0.000000000  0.000000000  9.043083480     0.000000000  0.000000000  0.110581750

  length of vectors
     7.714399520  7.714399520  9.043083480     0.129627717  0.129627717  0.110581750


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.477E+01 -.477E+01 -.121E-12   -.278E+01 0.278E+01 -.213E-13   -.199E+01 0.199E+01 0.000E+00   -.233E-05 0.233E-05 -.147E-13
   -.477E+01 -.477E+01 -.674E-07   0.278E+01 0.278E+01 -.284E-13   0.199E+01 0.199E+01 0.000E+00   0.233E-05 0.233E-05 0.379E-13
   0.477E+01 0.477E+01 0.674E-07   -.278E+01 -.278E+01 0.711E-14   -.199E+01 -.199E+01 0.000E+00   -.233E-05 -.233E-05 0.280E-13
   -.477E+01 0.477E+01 -.142E-11   0.278E+01 -.278E+01 0.213E-13   0.199E+01 -.199E+01 0.000E+00   0.233E-05 -.233E-05 -.462E-13
   -.612E+02 0.893E+01 -.947E+02   0.653E+02 -.946E+01 0.972E+02   -.408E+01 0.534E+00 -.249E+01   -.105E-05 -.502E-05 0.870E-05
   0.893E+01 0.612E+02 0.947E+02   -.946E+01 -.653E+02 -.972E+02   0.534E+00 0.408E+01 0.249E+01   -.502E-05 0.105E-05 -.870E-05
   0.893E+01 -.612E+02 0.947E+02   -.946E+01 0.653E+02 -.972E+02   0.534E+00 -.408E+01 0.249E+01   -.502E-05 -.105E-05 -.870E-05
   -.893E+01 0.612E+02 0.947E+02   0.946E+01 -.653E+02 -.972E+02   -.534E+00 0.408E+01 0.249E+01   0.502E-05 0.105E-05 -.870E-05
   0.612E+02 0.893E+01 -.947E+02   -.653E+02 -.946E+01 0.972E+02   0.408E+01 0.534E+00 -.249E+01   0.105E-05 -.502E-05 0.870E-05
   -.612E+02 -.893E+01 -.947E+02   0.653E+02 0.946E+01 0.972E+02   -.408E+01 -.534E+00 -.249E+01   -.105E-05 0.502E-05 0.870E-05
   -.702E+02 -.129E+03 0.124E+02   0.723E+02 0.133E+03 -.126E+02   -.205E+01 -.399E+01 0.235E+00   -.402E-05 0.604E-05 0.252E-05
   -.129E+03 0.702E+02 -.124E+02   0.133E+03 -.723E+02 0.126E+02   -.399E+01 0.205E+01 -.235E+00   0.604E-05 0.402E-05 -.252E-05
   0.129E+03 -.702E+02 -.124E+02   -.133E+03 0.723E+02 0.126E+02   0.399E+01 -.205E+01 -.235E+00   -.604E-05 -.402E-05 -.252E-05
   0.702E+02 0.129E+03 0.124E+02   -.723E+02 -.133E+03 -.126E+02   0.205E+01 0.399E+01 0.235E+00   0.402E-05 -.604E-05 0.252E-05
   0.129E+03 0.702E+02 -.124E+02   -.133E+03 -.723E+02 0.126E+02   0.399E+01 0.205E+01 -.235E+00   -.604E-05 0.402E-05 -.252E-05
   -.129E+03 -.702E+02 -.124E+02   0.133E+03 0.723E+02 0.126E+02   -.399E+01 -.205E+01 -.235E+00   0.604E-05 -.402E-05 -.252E-05
   -.702E+02 0.129E+03 0.124E+02   0.723E+02 -.133E+03 -.126E+02   -.205E+01 0.399E+01 0.235E+00   -.402E-05 -.604E-05 0.252E-05
   0.702E+02 -.129E+03 0.124E+02   -.723E+02 0.133E+03 -.126E+02   0.205E+01 -.399E+01 0.235E+00   0.402E-05 0.604E-05 0.252E-05
   0.612E+02 -.893E+01 -.947E+02   -.653E+02 0.946E+01 0.972E+02   0.408E+01 -.534E+00 -.249E+01   0.105E-05 0.502E-05 0.870E-05
   -.893E+01 -.612E+02 0.947E+02   0.946E+01 0.653E+02 -.972E+02   -.534E+00 -.408E+01 0.249E+01   0.502E-05 -.105E-05 -.870E-05
   0.362E-07 -.737E-07 0.490E+01   -.101E-13 0.242E-13 -.684E+01   0.000E+00 0.000E+00 0.194E+01   -.194E-12 0.658E-13 0.137E-04
   -.739E-07 0.356E-07 -.490E+01   0.677E-15 -.390E-13 0.684E+01   0.000E+00 0.000E+00 -.194E+01   -.826E-13 -.402E-13 -.137E-04
   0.737E-07 -.362E-07 -.490E+01   -.619E-13 0.500E-13 0.684E+01   0.000E+00 -.265E-22 -.194E+01   0.135E-13 -.114E-12 -.137E-04
   -.356E-07 0.739E-07 0.490E+01   -.734E-14 -.492E-13 -.684E+01   0.000E+00 0.000E+00 0.194E+01   0.854E-13 -.693E-13 0.137E-04
   -.119E-06 -.120E-06 0.362E-09   0.442E-13 -.493E-13 0.162E-14   0.000E+00 0.000E+00 0.000E+00   -.111E-12 -.293E-14 -.186E-12
   0.120E-06 0.119E-06 -.352E-09   0.244E-13 0.120E-13 0.276E-13   0.000E+00 0.000E+00 0.000E+00   0.166E-13 -.140E-12 0.280E-13
 -----------------------------------------------------------------------------------------------
   0.149E-08 -.150E-08 -.822E-11   -.562E-13 0.559E-14 -.889E-13   -.222E-15 -.888E-15 0.444E-15   -.308E-12 -.232E-12 -.177E-12


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.83946      5.73214      6.78231         0.000126     -0.000126      0.000000
      5.73214      1.87494      2.26077        -0.000126     -0.000126      0.000000
      1.98226      5.83946      2.26077         0.000126      0.000126      0.000000
      1.87494      1.98226      6.78231        -0.000126      0.000126      0.000000
      3.72608      1.91361      5.79291         0.000053      0.000047     -0.000012
      1.91361      3.98832      3.25017         0.000047     -0.000053      0.000012
      5.77081      7.58328      7.77171         0.000047      0.000053      0.000012
      1.94359      0.13112      7.77171        -0.000047     -0.000053      0.000012
      0.13112      5.77081      1.27137        -0.000053      0.000047     -0.000012
      7.58328      1.94359      1.27137         0.000053     -0.000047     -0.000012
      7.48804      5.91532      5.63518        -0.000035     -0.000029      0.000017
      5.91532      0.22636      3.40791        -0.000029      0.000035     -0.000017
      1.79908      7.48804      3.40791         0.000029     -0.000035     -0.000017
      0.22636      1.79908      5.63518         0.000035      0.000029      0.000017
      5.65628      4.08356      7.92945         0.000029      0.000035     -0.000017
      2.05812      3.63084      7.92945        -0.000029     -0.000035     -0.000017
      3.63084      5.65628      1.11364        -0.000035      0.000029      0.000017
      4.08356      2.05812      1.11364         0.000035     -0.000029      0.000017
      3.98832      5.80079      5.79291        -0.000053     -0.000047     -0.000012
      5.80079      3.72608      3.25017        -0.000047      0.000053      0.000012
      0.00000      3.85720      8.90843        -0.000000     -0.000000      0.000004
      3.85720      0.00000      0.13466         0.000000     -0.000000     -0.000004
      0.00000      3.85720      4.65620        -0.000000     -0.000000     -0.000004
      3.85720      0.00000      4.38688        -0.000000     -0.000000      0.000004
      3.85720      3.85720      4.52154         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  =      -115.01774737 eV

  energy  without entropy=     -115.01774737  energy(sigma->0) =     -115.01774737



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


    POTLOK:  cpu time    0.0750: real time    0.0752


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


 Linear response reoptimize wavefunctions
 Linear response G [H, r] |phi>, progress :
  Direction:   1


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


    HAMIL1:  cpu time    0.5959: real time    0.5960
    LRDIAG:  cpu time    0.0960: real time    0.0961
    LRDIIS:  cpu time    2.1827: real time    2.1817
    --------------------------------------------
      LOOP:  cpu time    2.8746: real time    2.8740

  free energy    TOTEN  =      -699.15511933 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time    0.5949: real time    0.5951
    LRDIAG:  cpu time    0.0950: real time    0.0961
    LRDIIS:  cpu time    1.6128: real time    1.6116
    --------------------------------------------
      LOOP:  cpu time    2.3027: real time    2.3036

  free energy    TOTEN  =      -561.25741124 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time    0.5949: real time    0.5960
    LRDIAG:  cpu time    0.0920: real time    0.0926
    LRDIIS:  cpu time    1.6318: real time    1.6303
    --------------------------------------------
      LOOP:  cpu time    2.3186: real time    2.3187

  free energy    TOTEN  =      -563.44291983 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0947
    LRDIIS:  cpu time    1.6687: real time    1.6683
    --------------------------------------------
      LOOP:  cpu time    1.7627: real time    1.7629

  free energy    TOTEN  =      -563.55344026 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0943
    LRDIIS:  cpu time    1.7347: real time    1.7332
    --------------------------------------------
      LOOP:  cpu time    1.8267: real time    1.8275

  free energy    TOTEN  =      -563.56146179 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0920: real time    0.0945
    LRDIIS:  cpu time    1.7917: real time    1.7908
    --------------------------------------------
      LOOP:  cpu time    1.8847: real time    1.8854

  free energy    TOTEN  =      -563.56456308 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0943
    LRDIIS:  cpu time    1.8877: real time    1.8868
    --------------------------------------------
      LOOP:  cpu time    1.9797: real time    1.9808

  free energy    TOTEN  =      -563.56497783 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0942
    LRDIIS:  cpu time    1.8767: real time    1.8760
    --------------------------------------------
      LOOP:  cpu time    1.9707: real time    1.9704

  free energy    TOTEN  =      -563.56509950 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0941
    LRDIIS:  cpu time    1.9547: real time    1.9535
    --------------------------------------------
      LOOP:  cpu time    2.0467: real time    2.0478

  free energy    TOTEN  =      -563.56511626 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0920: real time    0.0942
    LRDIIS:  cpu time    1.8877: real time    1.8867
    --------------------------------------------
      LOOP:  cpu time    1.9807: real time    1.9807

  free energy    TOTEN  =      -563.56512541 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0942
    LRDIIS:  cpu time    1.8957: real time    1.8948
    --------------------------------------------
      LOOP:  cpu time    1.9877: real time    1.9891

  free energy    TOTEN  =      -563.56512415 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0942
    LRDIIS:  cpu time    1.8987: real time    1.8976
    --------------------------------------------
      LOOP:  cpu time    1.9917: real time    1.9919

  free energy    TOTEN  =      -563.56513542 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0942
    LRDIIS:  cpu time    1.9167: real time    1.9160
    --------------------------------------------
      LOOP:  cpu time    2.0097: real time    2.0104

  free energy    TOTEN  =      -563.56513050 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0920: real time    0.0943
    LRDIIS:  cpu time    1.8737: real time    1.8721
    --------------------------------------------
      LOOP:  cpu time    1.9657: real time    1.9665

  free energy    TOTEN  =      -563.56513535 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time    0.5989: real time    0.5986
    LRDIAG:  cpu time    0.0950: real time    0.0955
    LRDIIS:  cpu time    2.2007: real time    2.1996
    --------------------------------------------
      LOOP:  cpu time    2.8946: real time    2.8938

  free energy    TOTEN  =      -740.48789365 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time    0.5979: real time    0.5985
    LRDIAG:  cpu time    0.0950: real time    0.0955
    LRDIIS:  cpu time    1.6048: real time    1.6041
    --------------------------------------------
      LOOP:  cpu time    2.2987: real time    2.2987

  free energy    TOTEN  =      -588.99769134 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time    0.5969: real time    0.5979
    LRDIAG:  cpu time    0.0930: real time    0.0926
    LRDIIS:  cpu time    1.6248: real time    1.6241
    --------------------------------------------
      LOOP:  cpu time    2.3136: real time    2.3145

  free energy    TOTEN  =      -590.87660684 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0941
    LRDIIS:  cpu time    1.6597: real time    1.6595
    --------------------------------------------
      LOOP:  cpu time    1.7527: real time    1.7535

  free energy    TOTEN  =      -590.98138043 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0944
    LRDIIS:  cpu time    1.7057: real time    1.7049
    --------------------------------------------
      LOOP:  cpu time    1.7987: real time    1.7994

  free energy    TOTEN  =      -590.98900558 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0946
    LRDIIS:  cpu time    1.7607: real time    1.7599
    --------------------------------------------
      LOOP:  cpu time    1.8547: real time    1.8546

  free energy    TOTEN  =      -590.99218473 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0945
    LRDIIS:  cpu time    1.8527: real time    1.8513
    --------------------------------------------
      LOOP:  cpu time    1.9447: real time    1.9457

  free energy    TOTEN  =      -590.99262436 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.1060: real time    0.1073
    LRDIIS:  cpu time    1.8417: real time    1.8417
    --------------------------------------------
      LOOP:  cpu time    1.9487: real time    1.9491

  free energy    TOTEN  =      -590.99275433 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0944
    LRDIIS:  cpu time    1.9497: real time    1.9486
    --------------------------------------------
      LOOP:  cpu time    2.0417: real time    2.0429

  free energy    TOTEN  =      -590.99276327 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0943
    LRDIIS:  cpu time    1.8507: real time    1.8500
    --------------------------------------------
      LOOP:  cpu time    1.9437: real time    1.9443

  free energy    TOTEN  =      -590.99277451 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0942
    LRDIIS:  cpu time    1.9057: real time    1.9052
    --------------------------------------------
      LOOP:  cpu time    1.9987: real time    1.9993

  free energy    TOTEN  =      -590.99277501 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(  12)  ---------------------------------------


    LRDIAG:  cpu time    0.0960: real time    0.0977
    LRDIIS:  cpu time    1.8887: real time    1.8875
    --------------------------------------------
      LOOP:  cpu time    1.9847: real time    1.9851

  free energy    TOTEN  =      -590.99278071 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(  13)  ---------------------------------------


    LRDIAG:  cpu time    0.0930: real time    0.0942
    LRDIIS:  cpu time    1.9147: real time    1.9139
    --------------------------------------------
      LOOP:  cpu time    2.0077: real time    2.0082

  free energy    TOTEN  =      -590.99277761 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(  14)  ---------------------------------------


    LRDIAG:  cpu time    0.0930: real time    0.0943
    LRDIIS:  cpu time    1.8707: real time    1.8700
    --------------------------------------------
      LOOP:  cpu time    1.9637: real time    1.9644

  free energy    TOTEN  =      -590.99277964 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time    0.5989: real time    0.5977
    LRDIAG:  cpu time    0.0950: real time    0.0953
    LRDIIS:  cpu time    2.1997: real time    2.1986
    --------------------------------------------
      LOOP:  cpu time    2.8936: real time    2.8918

  free energy    TOTEN  =      -699.79712200 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time    0.5969: real time    0.5982
    LRDIAG:  cpu time    0.0960: real time    0.0959
    LRDIIS:  cpu time    1.6218: real time    1.6204
    --------------------------------------------
      LOOP:  cpu time    2.3146: real time    2.3154

  free energy    TOTEN  =      -576.32407953 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time    0.5959: real time    0.5970
    LRDIAG:  cpu time    0.0920: real time    0.0923
    LRDIIS:  cpu time    1.6228: real time    1.6223
    --------------------------------------------
      LOOP:  cpu time    2.3107: real time    2.3115

  free energy    TOTEN  =      -578.55930961 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0943
    LRDIIS:  cpu time    1.6567: real time    1.6564
    --------------------------------------------
      LOOP:  cpu time    1.7507: real time    1.7506

  free energy    TOTEN  =      -578.64763418 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0944
    LRDIIS:  cpu time    1.6737: real time    1.6732
    --------------------------------------------
      LOOP:  cpu time    1.7667: real time    1.7675

  free energy    TOTEN  =      -578.65378848 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0943
    LRDIIS:  cpu time    1.7737: real time    1.7730
    --------------------------------------------
      LOOP:  cpu time    1.8667: real time    1.8674

  free energy    TOTEN  =      -578.65605819 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0942
    LRDIIS:  cpu time    1.8787: real time    1.8773
    --------------------------------------------
      LOOP:  cpu time    1.9707: real time    1.9715

  free energy    TOTEN  =      -578.65630604 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0920: real time    0.0940
    LRDIIS:  cpu time    1.8697: real time    1.8685
    --------------------------------------------
      LOOP:  cpu time    1.9617: real time    1.9626

  free energy    TOTEN  =      -578.65636422 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0920: real time    0.0942
    LRDIIS:  cpu time    1.9347: real time    1.9336
    --------------------------------------------
      LOOP:  cpu time    2.0267: real time    2.0277

  free energy    TOTEN  =      -578.65637836 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0930: real time    0.0940
    LRDIIS:  cpu time    1.8667: real time    1.8657
    --------------------------------------------
      LOOP:  cpu time    1.9597: real time    1.9597

  free energy    TOTEN  =      -578.65639866 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time    0.0920: real time    0.0941
    LRDIIS:  cpu time    1.9157: real time    1.9144
    --------------------------------------------
      LOOP:  cpu time    2.0077: real time    2.0086

  free energy    TOTEN  =      -578.65641389 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(  12)  ---------------------------------------


    LRDIAG:  cpu time    0.0930: real time    0.0940
    LRDIIS:  cpu time    1.8917: real time    1.8916
    --------------------------------------------
      LOOP:  cpu time    1.9857: real time    1.9856

  free energy    TOTEN  =      -578.65641550 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(  13)  ---------------------------------------


    LRDIAG:  cpu time    0.0930: real time    0.0939
    LRDIIS:  cpu time    1.9167: real time    1.9164
    --------------------------------------------
      LOOP:  cpu time    2.0097: real time    2.0104

  free energy    TOTEN  =      -578.65641419 eV
  ---------------------------------------------------


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




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


 Linear response to external field (no local field effect), progress :
  Direction:   1
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     7.7143995200
 C/A-ratio  =     1.1722342687

  Lattice vectors:

 A1 = (   7.7143995200,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.7143995200,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.0430834800)


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time    0.1540: real time    0.1535
    HAMIL1:  cpu time    0.4689: real time    0.4686
    LRDIAG:  cpu time    0.0980: real time    0.0973
    LRDIIS:  cpu time    1.8797: real time    1.8791
    LRDIAG:  cpu time    0.0950: real time    0.0955
    --------------------------------------------
      LOOP:  cpu time    2.6956: real time    2.6947

 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 =        -7.82984654
  ---------------------------------------------------
  free energy    TOTEN  =        -7.82984654 eV

  energy without entropy =       -7.82984654


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


   POT+DIJ:  cpu time    0.1480: real time    0.1485
    HAMIL1:  cpu time    0.4699: real time    0.4689
    LRDIAG:  cpu time    0.0970: real time    0.0972
    LRDIIS:  cpu time    1.6078: real time    1.6076
    LRDIAG:  cpu time    0.0950: real time    0.0952
    --------------------------------------------
      LOOP:  cpu time    2.4196: real time    2.4185

 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 =        -8.27819257
  ---------------------------------------------------
  free energy    TOTEN  =        -8.27819257 eV

  energy without entropy =       -8.27819257


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


   POT+DIJ:  cpu time    0.1490: real time    0.1486
    HAMIL1:  cpu time    0.4709: real time    0.4704
    LRDIAG:  cpu time    0.0970: real time    0.0971
    LRDIIS:  cpu time    1.6278: real time    1.6273
    LRDIAG:  cpu time    0.0920: real time    0.0923
    --------------------------------------------
      LOOP:  cpu time    2.4376: real time    2.4367

 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 =        -8.29006603
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29006603 eV

  energy without entropy =       -8.29006603


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


   POT+DIJ:  cpu time    0.1490: real time    0.1486
    HAMIL1:  cpu time    0.4699: real time    0.4697
    LRDIAG:  cpu time    0.0980: real time    0.0977
    LRDIIS:  cpu time    1.6338: real time    1.6336
    LRDIAG:  cpu time    0.0920: real time    0.0921
    --------------------------------------------
      LOOP:  cpu time    2.4426: real time    2.4426

 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 =        -8.29064425
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29064425 eV

  energy without entropy =       -8.29064425


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


   POT+DIJ:  cpu time    0.1480: real time    0.1486
    HAMIL1:  cpu time    0.4719: real time    0.4712
    LRDIAG:  cpu time    0.0980: real time    0.0971
    LRDIIS:  cpu time    1.6358: real time    1.6361
    LRDIAG:  cpu time    0.0920: real time    0.0919
    --------------------------------------------
      LOOP:  cpu time    2.4466: real time    2.4459

 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 =        -8.29074168
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29074168 eV

  energy without entropy =       -8.29074168


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


   POT+DIJ:  cpu time    0.1490: real time    0.1490
    HAMIL1:  cpu time    0.4719: real time    0.4702
    LRDIAG:  cpu time    0.0970: real time    0.0972
    LRDIIS:  cpu time    1.6757: real time    1.6751
    LRDIAG:  cpu time    0.0920: real time    0.0922
    --------------------------------------------
      LOOP:  cpu time    2.4866: real time    2.4847

 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 =        -8.29076166
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29076166 eV

  energy without entropy =       -8.29076166


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


   POT+DIJ:  cpu time    0.1490: real time    0.1487
    HAMIL1:  cpu time    0.4689: real time    0.4691
    LRDIAG:  cpu time    0.0970: real time    0.0971
    LRDIIS:  cpu time    1.7127: real time    1.7113
    LRDIAG:  cpu time    0.0920: real time    0.0927
    --------------------------------------------
      LOOP:  cpu time    2.5206: real time    2.5200

 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 =        -8.29076600
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29076600 eV

  energy without entropy =       -8.29076600


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


   POT+DIJ:  cpu time    0.1490: real time    0.1486
    HAMIL1:  cpu time    0.4699: real time    0.4692
    LRDIAG:  cpu time    0.0970: real time    0.0970
    LRDIIS:  cpu time    1.6767: real time    1.6768
    LRDIAG:  cpu time    0.0920: real time    0.0923
    --------------------------------------------
      LOOP:  cpu time    2.4856: real time    2.4850

 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 =        -8.29076703
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29076703 eV

  energy without entropy =       -8.29076703


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


   POT+DIJ:  cpu time    0.1490: real time    0.1486
    HAMIL1:  cpu time    0.4699: real time    0.4697
    LRDIAG:  cpu time    0.0980: real time    0.0976
    LRDIIS:  cpu time    1.6537: real time    1.6534
    LRDIAG:  cpu time    0.0920: real time    0.0919
    --------------------------------------------
      LOOP:  cpu time    2.4626: real time    2.4622

 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 =        -8.29076727
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29076727 eV

  energy without entropy =       -8.29076727


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


   POT+DIJ:  cpu time    0.1490: real time    0.1488
    HAMIL1:  cpu time    0.4709: real time    0.4702
    LRDIAG:  cpu time    0.0970: real time    0.0971
    LRDIIS:  cpu time    1.7077: real time    1.7068
    LRDIAG:  cpu time    0.0920: real time    0.0921
    --------------------------------------------
      LOOP:  cpu time    2.5176: real time    2.5160

 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 =        -8.29076734
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29076734 eV

  energy without entropy =       -8.29076734


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


   POT+DIJ:  cpu time    0.1490: real time    0.1488
    HAMIL1:  cpu time    0.4689: real time    0.4686
    LRDIAG:  cpu time    0.0970: real time    0.0971
    LRDIIS:  cpu time    1.7237: real time    1.7233
    LRDIAG:  cpu time    0.0920: real time    0.0920
    --------------------------------------------
      LOOP:  cpu time    2.5316: real time    2.5307

 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 =        -8.29076735
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29076735 eV

  energy without entropy =       -8.29076735


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


   POT+DIJ:  cpu time    0.1490: real time    0.1488
    HAMIL1:  cpu time    0.4699: real time    0.4694
    LRDIAG:  cpu time    0.0970: real time    0.0973
    LRDIIS:  cpu time    1.7697: real time    1.7688
    LRDIAG:  cpu time    0.0920: real time    0.0923
    --------------------------------------------
      LOOP:  cpu time    2.5776: real time    2.5776

 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 =        -8.29076736
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29076736 eV

  energy without entropy =       -8.29076736


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


   POT+DIJ:  cpu time    0.1480: real time    0.1485
    HAMIL1:  cpu time    0.4699: real time    0.4687
    LRDIAG:  cpu time    0.0960: real time    0.0970
    LRDIIS:  cpu time    1.7617: real time    1.7604
    LRDIAG:  cpu time    0.0920: real time    0.0923
    --------------------------------------------
      LOOP:  cpu time    2.5686: real time    2.5679

 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 =        -8.29076736
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29076736 eV

  energy without entropy =       -8.29076736


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


   POT+DIJ:  cpu time    0.1490: real time    0.1490
    HAMIL1:  cpu time    0.4709: real time    0.4696
    LRDIAG:  cpu time    0.0970: real time    0.0971
    LRDIIS:  cpu time    1.7527: real time    1.7520
    LRDIAG:  cpu time    0.0920: real time    0.0920
    --------------------------------------------
      LOOP:  cpu time    2.5626: real time    2.5608

 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 =        -8.29076736
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29076736 eV

  energy without entropy =       -8.29076736


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


   POT+DIJ:  cpu time    0.1490: real time    0.1489
    HAMIL1:  cpu time    0.4709: real time    0.4702
    LRDIAG:  cpu time    0.0970: real time    0.0971
    LRDIIS:  cpu time    1.7527: real time    1.7518
    LRDIAG:  cpu time    0.0910: real time    0.0921
    --------------------------------------------
      LOOP:  cpu time    2.5616: real time    2.5610

 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 =        -8.29076736
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29076736 eV

  energy without entropy =       -8.29076736


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


 change of polarisation eV/A/(eV/A) component  1 :    16.582    -0.046    -0.000
 dielectric tensor                  component  1 :     6.575    -0.016    -0.000


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


 Linear response to external field (no local field effect), progress :
  Direction:   2
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     7.7143995200
 C/A-ratio  =     1.1722342687

  Lattice vectors:

 A1 = (   7.7143995200,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.7143995200,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.0430834800)


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time    0.1490: real time    0.1488
    HAMIL1:  cpu time    0.4709: real time    0.4703
    LRDIAG:  cpu time    0.0970: real time    0.0971
    LRDIIS:  cpu time    1.8597: real time    1.8592
    LRDIAG:  cpu time    0.0960: real time    0.0955
    --------------------------------------------
      LOOP:  cpu time    2.6736: real time    2.6720

 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 =        -8.89539051
  ---------------------------------------------------
  free energy    TOTEN  =        -8.89539051 eV

  energy without entropy =       -8.89539051


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


   POT+DIJ:  cpu time    0.1480: real time    0.1486
    HAMIL1:  cpu time    0.4719: real time    0.4710
    LRDIAG:  cpu time    0.0970: real time    0.0977
    LRDIIS:  cpu time    1.6038: real time    1.6031
    LRDIAG:  cpu time    0.0950: real time    0.0952
    --------------------------------------------
      LOOP:  cpu time    2.4176: real time    2.4166

 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 =        -9.38338902
  ---------------------------------------------------
  free energy    TOTEN  =        -9.38338902 eV

  energy without entropy =       -9.38338902


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


   POT+DIJ:  cpu time    0.1490: real time    0.1486
    HAMIL1:  cpu time    0.4709: real time    0.4706
    LRDIAG:  cpu time    0.0970: real time    0.0970
    LRDIIS:  cpu time    1.6278: real time    1.6272
    LRDIAG:  cpu time    0.0920: real time    0.0922
    --------------------------------------------
      LOOP:  cpu time    2.4366: real time    2.4365

 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 =        -9.39705568
  ---------------------------------------------------
  free energy    TOTEN  =        -9.39705568 eV

  energy without entropy =       -9.39705568


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


   POT+DIJ:  cpu time    0.1490: real time    0.1489
    HAMIL1:  cpu time    0.4709: real time    0.4708
    LRDIAG:  cpu time    0.0970: real time    0.0971
    LRDIIS:  cpu time    1.6398: real time    1.6389
    LRDIAG:  cpu time    0.0920: real time    0.0919
    --------------------------------------------
      LOOP:  cpu time    2.4496: real time    2.4486

 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 =        -9.39771224
  ---------------------------------------------------
  free energy    TOTEN  =        -9.39771224 eV

  energy without entropy =       -9.39771224


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


   POT+DIJ:  cpu time    0.1520: real time    0.1513
    HAMIL1:  cpu time    0.4709: real time    0.4706
    LRDIAG:  cpu time    0.0970: real time    0.0970
    LRDIIS:  cpu time    1.6398: real time    1.6393
    LRDIAG:  cpu time    0.0920: real time    0.0919
    --------------------------------------------
      LOOP:  cpu time    2.4516: real time    2.4511

 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 =        -9.39781520
  ---------------------------------------------------
  free energy    TOTEN  =        -9.39781520 eV

  energy without entropy =       -9.39781520


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


   POT+DIJ:  cpu time    0.1480: real time    0.1486
    HAMIL1:  cpu time    0.4689: real time    0.4684
    LRDIAG:  cpu time    0.0970: real time    0.0971
    LRDIIS:  cpu time    1.6557: real time    1.6543
    LRDIAG:  cpu time    0.0910: real time    0.0921
    --------------------------------------------
      LOOP:  cpu time    2.4626: real time    2.4615

 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 =        -9.39783863
  ---------------------------------------------------
  free energy    TOTEN  =        -9.39783863 eV

  energy without entropy =       -9.39783863


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


   POT+DIJ:  cpu time    0.1490: real time    0.1488
    HAMIL1:  cpu time    0.4719: real time    0.4716
    LRDIAG:  cpu time    0.0970: real time    0.0970
    LRDIIS:  cpu time    1.6637: real time    1.6630
    LRDIAG:  cpu time    0.0920: real time    0.0921
    --------------------------------------------
      LOOP:  cpu time    2.4736: real time    2.4735

 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 =        -9.39784302
  ---------------------------------------------------
  free energy    TOTEN  =        -9.39784302 eV

  energy without entropy =       -9.39784302


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


   POT+DIJ:  cpu time    0.1510: real time    0.1496
    HAMIL1:  cpu time    0.4699: real time    0.4693
    LRDIAG:  cpu time    0.0970: real time    0.0972
    LRDIIS:  cpu time    1.6438: real time    1.6432
    LRDIAG:  cpu time    0.0920: real time    0.0923
    --------------------------------------------
      LOOP:  cpu time    2.4546: real time    2.4524

 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 =        -9.39784413
  ---------------------------------------------------
  free energy    TOTEN  =        -9.39784413 eV

  energy without entropy =       -9.39784413


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


   POT+DIJ:  cpu time    0.1490: real time    0.1487
    HAMIL1:  cpu time    0.4699: real time    0.4696
    LRDIAG:  cpu time    0.0970: real time    0.0972
    LRDIIS:  cpu time    1.6717: real time    1.6706
    LRDIAG:  cpu time    0.0910: real time    0.0919
    --------------------------------------------
      LOOP:  cpu time    2.4796: real time    2.4790

 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 =        -9.39784438
  ---------------------------------------------------
  free energy    TOTEN  =        -9.39784438 eV

  energy without entropy =       -9.39784438


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


   POT+DIJ:  cpu time    0.1490: real time    0.1488
    HAMIL1:  cpu time    0.4699: real time    0.4696
    LRDIAG:  cpu time    0.0970: real time    0.0971
    LRDIIS:  cpu time    1.7037: real time    1.7027
    LRDIAG:  cpu time    0.0920: real time    0.0923
    --------------------------------------------
      LOOP:  cpu time    2.5116: real time    2.5115

 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 =        -9.39784445
  ---------------------------------------------------
  free energy    TOTEN  =        -9.39784445 eV

  energy without entropy =       -9.39784445


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


   POT+DIJ:  cpu time    0.1490: real time    0.1487
    HAMIL1:  cpu time    0.4709: real time    0.4697
    LRDIAG:  cpu time    0.0990: real time    0.0996
    LRDIIS:  cpu time    1.7367: real time    1.7361
    LRDIAG:  cpu time    0.0920: real time    0.0921
    --------------------------------------------
      LOOP:  cpu time    2.5476: real time    2.5471

 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 =        -9.39784446
  ---------------------------------------------------
  free energy    TOTEN  =        -9.39784446 eV

  energy without entropy =       -9.39784446


----------------------------------------- Iteration    2(  12)  ---------------------------------------


   POT+DIJ:  cpu time    0.1490: real time    0.1485
    HAMIL1:  cpu time    0.4689: real time    0.4682
    LRDIAG:  cpu time    0.0960: real time    0.0970
    LRDIIS:  cpu time    1.7877: real time    1.7867
    LRDIAG:  cpu time    0.0920: real time    0.0923
    --------------------------------------------
      LOOP:  cpu time    2.5956: real time    2.5938

 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 =        -9.39784446
  ---------------------------------------------------
  free energy    TOTEN  =        -9.39784446 eV

  energy without entropy =       -9.39784446


----------------------------------------- Iteration    2(  13)  ---------------------------------------


   POT+DIJ:  cpu time    0.1500: real time    0.1497
    HAMIL1:  cpu time    0.4709: real time    0.4701
    LRDIAG:  cpu time    0.0960: real time    0.0970
    LRDIIS:  cpu time    1.7877: real time    1.7864
    LRDIAG:  cpu time    0.0920: real time    0.0921
    --------------------------------------------
      LOOP:  cpu time    2.5966: real time    2.5962

 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 =        -9.39784447
  ---------------------------------------------------
  free energy    TOTEN  =        -9.39784447 eV

  energy without entropy =       -9.39784447


----------------------------------------- Iteration    2(  14)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1487
    HAMIL1:  cpu time    0.4719: real time    0.4712
    LRDIAG:  cpu time    0.0970: real time    0.0970
    LRDIIS:  cpu time    1.7737: real time    1.7729
    LRDIAG:  cpu time    0.0920: real time    0.0923
    --------------------------------------------
      LOOP:  cpu time    2.5836: real time    2.5829

 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 =        -9.39784447
  ---------------------------------------------------
  free energy    TOTEN  =        -9.39784447 eV

  energy without entropy =       -9.39784447


----------------------------------------- Iteration    2(  15)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1483
    HAMIL1:  cpu time    0.4709: real time    0.4698
    LRDIAG:  cpu time    0.0970: real time    0.0972
    LRDIIS:  cpu time    1.7377: real time    1.7374
    LRDIAG:  cpu time    0.0920: real time    0.0920
    --------------------------------------------
      LOOP:  cpu time    2.5476: real time    2.5456

 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 =        -9.39784447
  ---------------------------------------------------
  free energy    TOTEN  =        -9.39784447 eV

  energy without entropy =       -9.39784447


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


 change of polarisation eV/A/(eV/A) component  2 :    -0.046    18.796     0.000
 dielectric tensor                  component  2 :    -0.016     7.320     0.000


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


 Linear response to external field (no local field effect), progress :
  Direction:   3
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     7.7143995200
 C/A-ratio  =     1.1722342687

  Lattice vectors:

 A1 = (   7.7143995200,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.7143995200,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.0430834800)


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_2 .
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time    0.1480: real time    0.1490
    HAMIL1:  cpu time    0.4699: real time    0.4688
    LRDIAG:  cpu time    0.0970: real time    0.0972
    LRDIIS:  cpu time    1.7847: real time    1.7838
    LRDIAG:  cpu time    0.0950: real time    0.0954
    --------------------------------------------
      LOOP:  cpu time    2.5956: real time    2.5953

 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 =        -8.02758711
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02758711 eV

  energy without entropy =       -8.02758711


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


   POT+DIJ:  cpu time    0.1480: real time    0.1488
    HAMIL1:  cpu time    0.4729: real time    0.4720
    LRDIAG:  cpu time    0.0970: real time    0.0970
    LRDIIS:  cpu time    1.5928: real time    1.5915
    LRDIAG:  cpu time    0.0950: real time    0.0952
    --------------------------------------------
      LOOP:  cpu time    2.4066: real time    2.4053

 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 =        -8.57559045
  ---------------------------------------------------
  free energy    TOTEN  =        -8.57559045 eV

  energy without entropy =       -8.57559045


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


   POT+DIJ:  cpu time    0.1500: real time    0.1493
    HAMIL1:  cpu time    0.4709: real time    0.4703
    LRDIAG:  cpu time    0.0970: real time    0.0970
    LRDIIS:  cpu time    1.6308: real time    1.6308
    LRDIAG:  cpu time    0.0920: real time    0.0921
    --------------------------------------------
      LOOP:  cpu time    2.4416: real time    2.4405

 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 =        -8.59251371
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59251371 eV

  energy without entropy =       -8.59251371


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


   POT+DIJ:  cpu time    0.1490: real time    0.1487
    HAMIL1:  cpu time    0.4699: real time    0.4695
    LRDIAG:  cpu time    0.0970: real time    0.0973
    LRDIIS:  cpu time    1.6348: real time    1.6342
    LRDIAG:  cpu time    0.0920: real time    0.0919
    --------------------------------------------
      LOOP:  cpu time    2.4436: real time    2.4425

 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 =        -8.59322536
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59322536 eV

  energy without entropy =       -8.59322536


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


   POT+DIJ:  cpu time    0.1490: real time    0.1491
    HAMIL1:  cpu time    0.4719: real time    0.4711
    LRDIAG:  cpu time    0.0970: real time    0.0972
    LRDIIS:  cpu time    1.6378: real time    1.6375
    LRDIAG:  cpu time    0.0930: real time    0.0925
    --------------------------------------------
      LOOP:  cpu time    2.4486: real time    2.4484

 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 =        -8.59333517
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59333517 eV

  energy without entropy =       -8.59333517


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


   POT+DIJ:  cpu time    0.1490: real time    0.1488
    HAMIL1:  cpu time    0.4719: real time    0.4712
    LRDIAG:  cpu time    0.0980: real time    0.0975
    LRDIIS:  cpu time    1.6288: real time    1.6283
    LRDIAG:  cpu time    0.0920: real time    0.0922
    --------------------------------------------
      LOOP:  cpu time    2.4396: real time    2.4389

 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 =        -8.59335658
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59335658 eV

  energy without entropy =       -8.59335658


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


   POT+DIJ:  cpu time    0.1490: real time    0.1487
    HAMIL1:  cpu time    0.4709: real time    0.4700
    LRDIAG:  cpu time    0.0970: real time    0.0971
    LRDIIS:  cpu time    1.6527: real time    1.6523
    LRDIAG:  cpu time    0.0920: real time    0.0919
    --------------------------------------------
      LOOP:  cpu time    2.4626: real time    2.4610

 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 =        -8.59336099
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59336099 eV

  energy without entropy =       -8.59336099


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


   POT+DIJ:  cpu time    0.1490: real time    0.1488
    HAMIL1:  cpu time    0.4709: real time    0.4705
    LRDIAG:  cpu time    0.0970: real time    0.0971
    LRDIIS:  cpu time    1.6008: real time    1.6002
    LRDIAG:  cpu time    0.0920: real time    0.0922
    --------------------------------------------
      LOOP:  cpu time    2.4106: real time    2.4099

 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 =        -8.59336207
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59336207 eV

  energy without entropy =       -8.59336207


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


   POT+DIJ:  cpu time    0.1490: real time    0.1487
    HAMIL1:  cpu time    0.4729: real time    0.4731
    LRDIAG:  cpu time    0.0970: real time    0.0972
    LRDIIS:  cpu time    1.6507: real time    1.6492
    LRDIAG:  cpu time    0.0920: real time    0.0922
    --------------------------------------------
      LOOP:  cpu time    2.4616: real time    2.4613

 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 =        -8.59336235
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59336235 eV

  energy without entropy =       -8.59336235


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


   POT+DIJ:  cpu time    0.1490: real time    0.1490
    HAMIL1:  cpu time    0.4709: real time    0.4703
    LRDIAG:  cpu time    0.0980: real time    0.0976
    LRDIIS:  cpu time    1.6817: real time    1.6812
    LRDIAG:  cpu time    0.0920: real time    0.0920
    --------------------------------------------
      LOOP:  cpu time    2.4916: real time    2.4911

 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 =        -8.59336241
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59336241 eV

  energy without entropy =       -8.59336241


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


   POT+DIJ:  cpu time    0.1490: real time    0.1487
    HAMIL1:  cpu time    0.4719: real time    0.4713
    LRDIAG:  cpu time    0.0970: real time    0.0970
    LRDIIS:  cpu time    1.7217: real time    1.7206
    LRDIAG:  cpu time    0.0920: real time    0.0924
    --------------------------------------------
      LOOP:  cpu time    2.5326: real time    2.5309

 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 =        -8.59336242
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59336242 eV

  energy without entropy =       -8.59336242


----------------------------------------- Iteration    3(  12)  ---------------------------------------


   POT+DIJ:  cpu time    0.1490: real time    0.1486
    HAMIL1:  cpu time    0.4719: real time    0.4719
    LRDIAG:  cpu time    0.0970: real time    0.0970
    LRDIIS:  cpu time    1.7147: real time    1.7142
    LRDIAG:  cpu time    0.0920: real time    0.0922
    --------------------------------------------
      LOOP:  cpu time    2.5256: real time    2.5249

 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 =        -8.59336242
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59336242 eV

  energy without entropy =       -8.59336242


----------------------------------------- Iteration    3(  13)  ---------------------------------------


   POT+DIJ:  cpu time    0.1490: real time    0.1489
    HAMIL1:  cpu time    0.4699: real time    0.4690
    LRDIAG:  cpu time    0.0970: real time    0.0969
    LRDIIS:  cpu time    1.7147: real time    1.7142
    LRDIAG:  cpu time    0.0910: real time    0.0919
    --------------------------------------------
      LOOP:  cpu time    2.5226: real time    2.5218

 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 =        -8.59336242
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59336242 eV

  energy without entropy =       -8.59336242


----------------------------------------- Iteration    3(  14)  ---------------------------------------


   POT+DIJ:  cpu time    0.1490: real time    0.1486
    HAMIL1:  cpu time    0.4739: real time    0.4732
    LRDIAG:  cpu time    0.0970: real time    0.0970
    LRDIIS:  cpu time    1.6947: real time    1.6941
    LRDIAG:  cpu time    0.0920: real time    0.0920
    --------------------------------------------
      LOOP:  cpu time    2.5066: real time    2.5059

 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 =        -8.59336242
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59336242 eV

  energy without entropy =       -8.59336242


----------------------------------------- Iteration    3(  15)  ---------------------------------------


   POT+DIJ:  cpu time    0.1490: real time    0.1488
    HAMIL1:  cpu time    0.4779: real time    0.4771
    LRDIAG:  cpu time    0.0970: real time    0.0971
    LRDIIS:  cpu time    1.7087: real time    1.7075
    LRDIAG:  cpu time    0.0920: real time    0.0921
    --------------------------------------------
      LOOP:  cpu time    2.5246: real time    2.5235

 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 =        -8.59336242
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59336242 eV

  energy without entropy =       -8.59336242


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


 change of polarisation eV/A/(eV/A) component  3 :     0.000    -0.000    17.187
 dielectric tensor                  component  3 :     0.000    -0.000     6.779


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


  LATTYP: Found a simple tetragonal cell.
 ALAT       =     7.7143995200
 C/A-ratio  =     1.1722342687

  Lattice vectors:

 A1 = (   7.7143995200,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.7143995200,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.0430834800)


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  4 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)
 ------------------------------------------------------
           6.947560     0.000000    -0.000000
           0.000000     6.947560     0.000000
          -0.000000     0.000000     6.778809
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     7.7143995200
 C/A-ratio  =     1.1722342687

  Lattice vectors:

 A1 = (   7.7143995200,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.7143995200,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.0430834800)


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time    0.1510: real time    0.1504
    HAMIL1:  cpu time    0.6199: real time    0.6197
    LRDIAG:  cpu time    0.1280: real time    0.1279
    LRDIIS:  cpu time    2.5046: real time    2.5042
    LRDIAG:  cpu time    0.1270: real time    0.1271
    --------------------------------------------
      LOOP:  cpu time    3.5305: real time    3.5306

 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 =        -8.36261725
  ---------------------------------------------------
  free energy    TOTEN  =        -8.36261725 eV

  energy without entropy =       -8.36261725


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


   POT+DIJ:  cpu time    0.1480: real time    0.1487
    HAMIL1:  cpu time    0.6199: real time    0.6187
    LRDIAG:  cpu time    0.1270: real time    0.1276
    LRDIIS:  cpu time    2.1437: real time    2.1423
    LRDIAG:  cpu time    0.1270: real time    0.1269
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    3.4475: real time    3.4456

 Broyden mixing:
  rms(total) = 0.70256E+00    rms(broyden)= 0.70247E+00
  rms(prec ) = 0.10041E+01
  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 =        -8.83077489
  ---------------------------------------------------
  free energy    TOTEN  =        -8.83077489 eV

  energy without entropy =       -8.83077489


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


   POT+DIJ:  cpu time    0.1500: real time    0.1493
    HAMIL1:  cpu time    0.6199: real time    0.6195
    LRDIAG:  cpu time    0.1280: real time    0.1283
    LRDIIS:  cpu time    2.1857: real time    2.1844
    LRDIAG:  cpu time    0.1230: real time    0.1232
    MIXING:  cpu time    0.0020: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    3.4865: real time    3.4859

 Broyden mixing:
  rms(total) = 0.28433E+00    rms(broyden)= 0.28432E+00
  rms(prec ) = 0.36961E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3796
  1.3796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.46710335
  -V(xc)+E(xc)   XCENC  =         0.06675126
  PAW double counting   =         1.51704289       -1.52882506
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.00957923
  ---------------------------------------------------
  free energy    TOTEN  =        -7.42171350 eV

  energy without entropy =       -7.42171350


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


   POT+DIJ:  cpu time    0.1480: real time    0.1479
    HAMIL1:  cpu time    0.6209: real time    0.6193
    LRDIAG:  cpu time    0.1280: real time    0.1286
    LRDIIS:  cpu time    2.1977: real time    2.1962
    LRDIAG:  cpu time    0.1230: real time    0.1237
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    3.4975: real time    3.4963

 Broyden mixing:
  rms(total) = 0.12684E+00    rms(broyden)= 0.12682E+00
  rms(prec ) = 0.15153E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7049
  1.3024  2.1075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.93836548
  -V(xc)+E(xc)   XCENC  =         0.16287614
  PAW double counting   =         3.53944793       -3.55345406
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.63147757
  ---------------------------------------------------
  free energy    TOTEN  =        -7.42097304 eV

  energy without entropy =       -7.42097304


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


   POT+DIJ:  cpu time    0.1480: real time    0.1480
    HAMIL1:  cpu time    0.6199: real time    0.6192
    LRDIAG:  cpu time    0.1280: real time    0.1282
    LRDIIS:  cpu time    2.1937: real time    2.1922
    LRDIAG:  cpu time    0.1300: real time    0.1310
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    3.5015: real time    3.4997

 Broyden mixing:
  rms(total) = 0.33169E-01    rms(broyden)= 0.33166E-01
  rms(prec ) = 0.43070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4960
  2.1904  1.1488  1.1488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.10794544
  -V(xc)+E(xc)   XCENC  =         0.23353189
  PAW double counting   =         5.81572165       -5.82681276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.61432904
  ---------------------------------------------------
  free energy    TOTEN  =        -7.49983370 eV

  energy without entropy =       -7.49983370


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


   POT+DIJ:  cpu time    0.1480: real time    0.1479
    HAMIL1:  cpu time    0.6199: real time    0.6189
    LRDIAG:  cpu time    0.1280: real time    0.1283
    LRDIIS:  cpu time    2.1907: real time    2.1901
    LRDIAG:  cpu time    0.1230: real time    0.1232
    MIXING:  cpu time    0.0020: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    3.4885: real time    3.4867

 Broyden mixing:
  rms(total) = 0.18197E-01    rms(broyden)= 0.18197E-01
  rms(prec ) = 0.20876E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7619
  2.9449  1.1777  1.1777  1.7475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.17865096
  -V(xc)+E(xc)   XCENC  =         0.25546313
  PAW double counting   =         5.72617505       -5.73788965
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.58920372
  ---------------------------------------------------
  free energy    TOTEN  =        -7.52410615 eV

  energy without entropy =       -7.52410615


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


   POT+DIJ:  cpu time    0.1480: real time    0.1481
    HAMIL1:  cpu time    0.6199: real time    0.6197
    LRDIAG:  cpu time    0.1280: real time    0.1283
    LRDIIS:  cpu time    2.1827: real time    2.1819
    LRDIAG:  cpu time    0.1230: real time    0.1231
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    3.4845: real time    3.4839

 Broyden mixing:
  rms(total) = 0.60136E-02    rms(broyden)= 0.60135E-02
  rms(prec ) = 0.64283E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6310
  2.6665  2.1539  1.2331  1.2331  0.8684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19113670
  -V(xc)+E(xc)   XCENC  =         0.26750249
  PAW double counting   =         5.26185116       -5.27328343
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60525136
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54031784 eV

  energy without entropy =       -7.54031784


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


   POT+DIJ:  cpu time    0.1480: real time    0.1479
    HAMIL1:  cpu time    0.6489: real time    0.6483
    LRDIAG:  cpu time    0.1290: real time    0.1285
    LRDIIS:  cpu time    2.2627: real time    2.2616
    LRDIAG:  cpu time    0.1230: real time    0.1233
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    3.5905: real time    3.5898

 Broyden mixing:
  rms(total) = 0.26298E-02    rms(broyden)= 0.26298E-02
  rms(prec ) = 0.30923E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7297
  2.9264  2.4782  1.7577  1.1290  1.1290  0.9578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.18889732
  -V(xc)+E(xc)   XCENC  =         0.26675434
  PAW double counting   =         5.09850184       -5.10994049
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60628702
  ---------------------------------------------------
  free energy    TOTEN  =        -7.53986865 eV

  energy without entropy =       -7.53986865


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


   POT+DIJ:  cpu time    0.1480: real time    0.1484
    HAMIL1:  cpu time    0.6209: real time    0.6197
    LRDIAG:  cpu time    0.1280: real time    0.1283
    LRDIIS:  cpu time    2.2547: real time    2.2536
    LRDIAG:  cpu time    0.1230: real time    0.1231
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    3.5555: real time    3.5539

 Broyden mixing:
  rms(total) = 0.59021E-03    rms(broyden)= 0.59005E-03
  rms(prec ) = 0.65365E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6279
  2.8742  2.3980  1.6994  1.2226  1.2226  0.9618  1.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19281214
  -V(xc)+E(xc)   XCENC  =         0.26744900
  PAW double counting   =         4.99678476       -5.00827941
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60393279
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54079058 eV

  energy without entropy =       -7.54079058


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


   POT+DIJ:  cpu time    0.1480: real time    0.1479
    HAMIL1:  cpu time    0.6209: real time    0.6204
    LRDIAG:  cpu time    0.1270: real time    0.1281
    LRDIIS:  cpu time    2.3186: real time    2.3171
    LRDIAG:  cpu time    0.1230: real time    0.1232
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    3.6194: real time    3.6177

 Broyden mixing:
  rms(total) = 0.28325E-03    rms(broyden)= 0.28321E-03
  rms(prec ) = 0.32912E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6060
  2.9702  2.2177  2.0633  1.5461  1.0445  1.0445  0.9810  0.9810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19255237
  -V(xc)+E(xc)   XCENC  =         0.26743396
  PAW double counting   =         5.00870686       -5.02020527
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60415679
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54077361 eV

  energy without entropy =       -7.54077361


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


   POT+DIJ:  cpu time    0.1490: real time    0.1483
    HAMIL1:  cpu time    0.6169: real time    0.6166
    LRDIAG:  cpu time    0.1280: real time    0.1284
    LRDIIS:  cpu time    2.4106: real time    2.4092
    LRDIAG:  cpu time    0.1260: real time    0.1268
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    3.7134: real time    3.7119

 Broyden mixing:
  rms(total) = 0.87869E-04    rms(broyden)= 0.87868E-04
  rms(prec ) = 0.98069E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6514
  3.0036  2.6164  2.2585  1.4425  1.4425  1.1130  1.1130  0.9367  0.9367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19239892
  -V(xc)+E(xc)   XCENC  =         0.26745700
  PAW double counting   =         5.01119031       -5.02268486
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60438150
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54081796 eV

  energy without entropy =       -7.54081796


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


   POT+DIJ:  cpu time    0.1490: real time    0.1484
    HAMIL1:  cpu time    0.6209: real time    0.6212
    LRDIAG:  cpu time    0.1280: real time    0.1281
    LRDIIS:  cpu time    2.5406: real time    2.5392
    LRDIAG:  cpu time    0.1230: real time    0.1231
    MIXING:  cpu time    0.0030: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    3.8424: real time    3.8417

 Broyden mixing:
  rms(total) = 0.27515E-04    rms(broyden)= 0.27514E-04
  rms(prec ) = 0.30086E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6006
  2.9415  2.7145  2.2802  1.5930  1.5930  1.1052  1.1052  0.9243  0.9243  0.8249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230933
  -V(xc)+E(xc)   XCENC  =         0.26744086
  PAW double counting   =         5.01174802       -5.02324256
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60444249
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54080551 eV

  energy without entropy =       -7.54080551


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


   POT+DIJ:  cpu time    0.1480: real time    0.1482
    HAMIL1:  cpu time    0.6209: real time    0.6199
    LRDIAG:  cpu time    0.1290: real time    0.1286
    LRDIIS:  cpu time    2.6036: real time    2.6024
    LRDIAG:  cpu time    0.1230: real time    0.1233
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    3.9064: real time    3.9056

 Broyden mixing:
  rms(total) = 0.11152E-04    rms(broyden)= 0.11152E-04
  rms(prec ) = 0.12944E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5681
  2.9558  2.7192  2.3459  1.7816  1.5784  1.0789  1.0789  1.0477  1.0477  0.8903
  0.7241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230691
  -V(xc)+E(xc)   XCENC  =         0.26744039
  PAW double counting   =         5.01253499       -5.02402948
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60444396
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54080497 eV

  energy without entropy =       -7.54080497


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


   POT+DIJ:  cpu time    0.1490: real time    0.1481
    HAMIL1:  cpu time    0.6209: real time    0.6198
    LRDIAG:  cpu time    0.1280: real time    0.1284
    LRDIIS:  cpu time    2.5496: real time    2.5483
    LRDIAG:  cpu time    0.1230: real time    0.1233
    MIXING:  cpu time    0.0020: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    3.8504: real time    3.8490

 Broyden mixing:
  rms(total) = 0.78650E-05    rms(broyden)= 0.78645E-05
  rms(prec ) = 0.86066E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5925
  3.0629  2.7782  2.3570  2.0826  1.6059  1.5685  1.1084  1.1084  1.0050  1.0050
  0.8974  0.5300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230164
  -V(xc)+E(xc)   XCENC  =         0.26744092
  PAW double counting   =         5.01267241       -5.02416677
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60445098
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54080606 eV

  energy without entropy =       -7.54080606


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


   POT+DIJ:  cpu time    0.1490: real time    0.1484
    HAMIL1:  cpu time    0.6219: real time    0.6213
    LRDIAG:  cpu time    0.1280: real time    0.1283
    LRDIIS:  cpu time    2.4566: real time    2.4553
    LRDIAG:  cpu time    0.1230: real time    0.1233
    MIXING:  cpu time    0.0010: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    3.7574: real time    3.7557

 Broyden mixing:
  rms(total) = 0.39042E-05    rms(broyden)= 0.39037E-05
  rms(prec ) = 0.43285E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5456
  3.0358  2.8250  2.3099  2.3099  1.6006  1.6006  1.1009  1.1009  1.0069  1.0069
  0.8693  0.8693  0.4574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230458
  -V(xc)+E(xc)   XCENC  =         0.26744109
  PAW double counting   =         5.01271397       -5.02420829
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60444903
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54080685 eV

  energy without entropy =       -7.54080685


----------------------------------------- Iteration    1(  16)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1478
    HAMIL1:  cpu time    0.6499: real time    0.6489
    LRDIAG:  cpu time    0.1280: real time    0.1281
    LRDIIS:  cpu time    2.3506: real time    2.3498
    LRDIAG:  cpu time    0.1230: real time    0.1236
    MIXING:  cpu time    0.0020: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    3.6784: real time    3.6776

 Broyden mixing:
  rms(total) = 0.42391E-05    rms(broyden)= 0.42387E-05
  rms(prec ) = 0.43116E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5227
  3.1093  2.7991  2.3725  2.3725  1.6297  1.6297  1.0938  1.0938  1.0708  1.0708
  0.9448  0.9108  0.8261  0.3945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230537
  -V(xc)+E(xc)   XCENC  =         0.26744099
  PAW double counting   =         5.01272201       -5.02421634
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60444788
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54080659 eV

  energy without entropy =       -7.54080659


----------------------------------------- Iteration    1(  17)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1483
    HAMIL1:  cpu time    0.6189: real time    0.6186
    LRDIAG:  cpu time    0.1290: real time    0.1285
    LRDIIS:  cpu time    2.3406: real time    2.3397
    LRDIAG:  cpu time    0.1230: real time    0.1232
    MIXING:  cpu time    0.0010: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    3.6434: real time    3.6414

 Broyden mixing:
  rms(total) = 0.37753E-05    rms(broyden)= 0.37749E-05
  rms(prec ) = 0.38190E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4902
  3.1273  2.8302  2.4254  2.4254  1.7677  1.5120  1.3194  1.1233  1.1233  1.0267
  0.9788  0.9788  0.8818  0.5152  0.3184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230526
  -V(xc)+E(xc)   XCENC  =         0.26744096
  PAW double counting   =         5.01272871       -5.02422306
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60444773
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54080638 eV

  energy without entropy =       -7.54080638


----------------------------------------- Iteration    1(  18)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1482
    HAMIL1:  cpu time    0.6239: real time    0.6228
    LRDIAG:  cpu time    0.1350: real time    0.1353
    LRDIIS:  cpu time    2.3057: real time    2.3048
    LRDIAG:  cpu time    0.1220: real time    0.1227
    MIXING:  cpu time    0.0020: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    3.6135: real time    3.6125

 Broyden mixing:
  rms(total) = 0.38407E-05    rms(broyden)= 0.38403E-05
  rms(prec ) = 0.38657E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4705
  3.2319  2.8649  2.5508  2.3746  1.9569  1.6549  1.4295  1.1024  1.1024  1.1061
  0.9584  0.9584  0.8746  0.6634  0.4428  0.2552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230551
  -V(xc)+E(xc)   XCENC  =         0.26744093
  PAW double counting   =         5.01273096       -5.02422531
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60444728
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54080622 eV

  energy without entropy =       -7.54080622


----------------------------------------- Iteration    1(  19)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1484
    HAMIL1:  cpu time    0.6229: real time    0.6224
    LRDIAG:  cpu time    0.1270: real time    0.1279
    LRDIIS:  cpu time    2.3076: real time    2.3064
    LRDIAG:  cpu time    0.1230: real time    0.1229
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.6085: real time    3.6076

 Broyden mixing:
  rms(total) = 0.39234E-05    rms(broyden)= 0.39230E-05
  rms(prec ) = 0.39497E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4232
  3.2665  2.9009  2.5520  2.3963  2.1030  1.5425  1.5425  1.0979  1.0979  1.0937
  0.9959  0.9959  0.8659  0.6701  0.5394  0.3546  0.1796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230533
  -V(xc)+E(xc)   XCENC  =         0.26744091
  PAW double counting   =         5.01273362       -5.02422796
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60444734
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54080610 eV

  energy without entropy =       -7.54080610


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


 change of polarisation eV/A/(eV/A) component  1 :    14.555    -0.040     0.000
 dielectric tensor                  component  1 :     5.894    -0.013     0.000


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


    FORLOC:  cpu time    0.0090: real time    0.0082
    FORNL :  cpu time    1.0608: real time    1.0610
    STRESS:  cpu time    2.5706: real time    2.5699
    FORCOR:  cpu time    0.0410: real time    0.0411
    OFIELD:  cpu time    0.0000: real time    0.0003
    FORLOC:  cpu time    0.0090: real time    0.0079
    FORNL :  cpu time    1.0598: real time    1.0594
    STRESS:  cpu time    2.6776: real time    2.6780
    FORCOR:  cpu time    0.0400: real time    0.0412
    OFIELD:  cpu time    0.0010: real time    0.0003
    FORNLD:  cpu time    1.7007: real time    1.7002

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.01198  0.00000 14.15952           (  0.00004  0.00000  0.01517)
     0.00000  0.00382  0.00000           (  0.00000 -0.00001  0.00000)
    14.15950  0.00000  0.00577           (  0.01517  0.00000 -0.00002)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00036  0.00000  0.42154
     0.00000  0.00011  0.00000
     0.42154  0.00000  0.00017


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      5.83946      5.73214      6.78231     2.80172 -0.26115  0.07345 (  0.48679  5.00000)
      5.73214      1.87494      2.26077     2.80186  0.26092 -0.07321 (  0.48679  5.00000)
      1.98226      5.83946      2.26077     2.80172  0.26115  0.07345 (  0.48679  5.00000)
      1.87494      1.98226      6.78231     2.80186 -0.26092 -0.07321 (  0.48679  5.00000)
      3.72608      1.91361      5.79291    -1.64089  0.02745  0.64490 (  0.82880  6.00000)
      1.91361      3.98832      3.25017    -1.66313 -0.04172 -0.00497 (  0.82880  6.00000)
      5.77081      7.58328      7.77171    -1.66313  0.04172 -0.00497 (  0.82880  6.00000)
      1.94359      0.13112      7.77171    -1.66320  0.04140  0.00556 (  0.82880  6.00000)
      0.13112      5.77081      1.27137    -1.64091 -0.02753 -0.64522 (  0.82880  6.00000)
      7.58328      1.94359      1.27137    -1.64089 -0.02745  0.64490 (  0.82880  6.00000)
      7.48804      5.91532      5.63518    -1.43851  0.35577  0.44812 (  0.83504  6.00000)
      5.91532      0.22636      3.40791    -1.12185 -0.32884  0.37086 (  0.83504  6.00000)
      1.79908      7.48804      3.40791    -1.12186 -0.32824 -0.37102 (  0.83504  6.00000)
      0.22636      1.79908      5.63518    -1.43885  0.35570 -0.44864 (  0.83504  6.00000)
      5.65628      4.08356      7.92945    -1.12186  0.32824 -0.37102 (  0.83504  6.00000)
      2.05812      3.63084      7.92945    -1.12185  0.32884  0.37086 (  0.83504  6.00000)
      3.63084      5.65628      1.11364    -1.43851 -0.35577  0.44812 (  0.83504  6.00000)
      4.08356      2.05812      1.11364    -1.43885 -0.35570 -0.44864 (  0.83504  6.00000)
      3.98832      5.80079      5.79291    -1.64091  0.02753 -0.64522 (  0.82880  6.00000)
      5.80079      3.72608      3.25017    -1.66320 -0.04140  0.00556 (  0.82880  6.00000)
      0.00000      3.85720      8.90843     1.90832  0.44030  0.00003 ( -8.01945 12.00000)
      3.85720      0.00000      0.13466     2.13049  0.54375 -0.00003 ( -8.01945 12.00000)
      0.00000      3.85720      4.65620     2.13049 -0.54375 -0.00003 ( -8.01945 12.00000)
      3.85720      0.00000      4.38688     1.90832 -0.44030  0.00003 ( -8.01945 12.00000)
      3.85720      3.85720      4.52154     2.04071  0.46277 -0.00024 ( -8.01978 12.00000)
      0.00000      0.00000      0.00000     2.04071 -0.46277 -0.00024 ( -8.01978 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.09218  0.00000 -0.00085




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


 Linear response to external field, progress :
  Direction:   2
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     7.7143995200
 C/A-ratio  =     1.1722342687

  Lattice vectors:

 A1 = (   7.7143995200,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.7143995200,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.0430834800)


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time    0.1510: real time    0.1517
    HAMIL1:  cpu time    0.6209: real time    0.6197
    LRDIAG:  cpu time    0.1290: real time    0.1299
    LRDIIS:  cpu time    2.4876: real time    2.4867
    LRDIAG:  cpu time    0.1290: real time    0.1293
    --------------------------------------------
      LOOP:  cpu time    3.5185: real time    3.5185

 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 =        -8.36261981
  ---------------------------------------------------
  free energy    TOTEN  =        -8.36261981 eV

  energy without entropy =       -8.36261981


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


   POT+DIJ:  cpu time    0.1480: real time    0.1482
    HAMIL1:  cpu time    0.6189: real time    0.6174
    LRDIAG:  cpu time    0.1290: real time    0.1299
    LRDIIS:  cpu time    2.1567: real time    2.1552
    LRDIAG:  cpu time    0.1620: real time    0.1623
    MIXING:  cpu time    0.0030: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.4965: real time    3.4946

 Broyden mixing:
  rms(total) = 0.70256E+00    rms(broyden)= 0.70247E+00
  rms(prec ) = 0.10041E+01
  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 =        -8.83080669
  ---------------------------------------------------
  free energy    TOTEN  =        -8.83080669 eV

  energy without entropy =       -8.83080669


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


   POT+DIJ:  cpu time    0.1490: real time    0.1485
    HAMIL1:  cpu time    0.6179: real time    0.6167
    LRDIAG:  cpu time    0.1300: real time    0.1306
    LRDIIS:  cpu time    2.1687: real time    2.1672
    LRDIAG:  cpu time    0.1250: real time    0.1254
    MIXING:  cpu time    0.0030: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.4705: real time    3.4687

 Broyden mixing:
  rms(total) = 0.28433E+00    rms(broyden)= 0.28432E+00
  rms(prec ) = 0.36960E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3796
  1.3796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.46709486
  -V(xc)+E(xc)   XCENC  =         0.06675046
  PAW double counting   =         1.51709935       -1.52888130
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.01012779
  ---------------------------------------------------
  free energy    TOTEN  =        -7.42225413 eV

  energy without entropy =       -7.42225413


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


   POT+DIJ:  cpu time    0.1490: real time    0.1487
    HAMIL1:  cpu time    0.6169: real time    0.6163
    LRDIAG:  cpu time    0.1310: real time    0.1308
    LRDIIS:  cpu time    2.1987: real time    2.1983
    LRDIAG:  cpu time    0.1260: real time    0.1255
    MIXING:  cpu time    0.0030: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.5025: real time    3.5015

 Broyden mixing:
  rms(total) = 0.12682E+00    rms(broyden)= 0.12680E+00
  rms(prec ) = 0.15151E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7045
  1.3021  2.1070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.93826684
  -V(xc)+E(xc)   XCENC  =         0.16286530
  PAW double counting   =         3.53935515       -3.55335891
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.63165151
  ---------------------------------------------------
  free energy    TOTEN  =        -7.42105680 eV

  energy without entropy =       -7.42105680


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


   POT+DIJ:  cpu time    0.1500: real time    0.1506
    HAMIL1:  cpu time    0.6189: real time    0.6179
    LRDIAG:  cpu time    0.1300: real time    0.1305
    LRDIIS:  cpu time    2.1867: real time    2.1853
    LRDIAG:  cpu time    0.1250: real time    0.1260
    MIXING:  cpu time    0.0040: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.4905: real time    3.4893

 Broyden mixing:
  rms(total) = 0.33160E-01    rms(broyden)= 0.33157E-01
  rms(prec ) = 0.43050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4960
  2.1905  1.1487  1.1487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.10800475
  -V(xc)+E(xc)   XCENC  =         0.23352648
  PAW double counting   =         5.81499158       -5.82608538
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.61422065
  ---------------------------------------------------
  free energy    TOTEN  =        -7.49979272 eV

  energy without entropy =       -7.49979272


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


   POT+DIJ:  cpu time    0.1480: real time    0.1484
    HAMIL1:  cpu time    0.6199: real time    0.6179
    LRDIAG:  cpu time    0.1300: real time    0.1309
    LRDIIS:  cpu time    2.2027: real time    2.2008
    LRDIAG:  cpu time    0.1250: real time    0.1256
    MIXING:  cpu time    0.0030: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    3.5055: real time    3.5041

 Broyden mixing:
  rms(total) = 0.18198E-01    rms(broyden)= 0.18197E-01
  rms(prec ) = 0.20875E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7623
  2.9458  1.1777  1.1777  1.7482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.17865030
  -V(xc)+E(xc)   XCENC  =         0.25546783
  PAW double counting   =         5.72623660       -5.73795092
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.58919401
  ---------------------------------------------------
  free energy    TOTEN  =        -7.52409080 eV

  energy without entropy =       -7.52409080


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


   POT+DIJ:  cpu time    0.1480: real time    0.1483
    HAMIL1:  cpu time    0.6199: real time    0.6182
    LRDIAG:  cpu time    0.1300: real time    0.1309
    LRDIIS:  cpu time    2.1707: real time    2.1690
    LRDIAG:  cpu time    0.1250: real time    0.1256
    MIXING:  cpu time    0.0020: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    3.4775: real time    3.4767

 Broyden mixing:
  rms(total) = 0.60103E-02    rms(broyden)= 0.60103E-02
  rms(prec ) = 0.64271E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6309
  2.6661  2.1541  1.2331  1.2331  0.8683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19112719
  -V(xc)+E(xc)   XCENC  =         0.26750599
  PAW double counting   =         5.26142685       -5.27285882
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60525368
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54030684 eV

  energy without entropy =       -7.54030684


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


   POT+DIJ:  cpu time    0.1480: real time    0.1482
    HAMIL1:  cpu time    0.6199: real time    0.6196
    LRDIAG:  cpu time    0.1300: real time    0.1305
    LRDIIS:  cpu time    2.2717: real time    2.2716
    LRDIAG:  cpu time    0.1260: real time    0.1256
    MIXING:  cpu time    0.0010: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    3.5765: real time    3.5763

 Broyden mixing:
  rms(total) = 0.26271E-02    rms(broyden)= 0.26271E-02
  rms(prec ) = 0.30891E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7294
  2.9255  2.4778  1.7574  1.1288  1.1288  0.9580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.18889993
  -V(xc)+E(xc)   XCENC  =         0.26675403
  PAW double counting   =         5.09845710       -5.10989581
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60626825
  ---------------------------------------------------
  free energy    TOTEN  =        -7.53985286 eV

  energy without entropy =       -7.53985286


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


   POT+DIJ:  cpu time    0.1480: real time    0.1485
    HAMIL1:  cpu time    0.6209: real time    0.6202
    LRDIAG:  cpu time    0.1310: real time    0.1307
    LRDIIS:  cpu time    2.2567: real time    2.2560
    LRDIAG:  cpu time    0.1250: real time    0.1256
    MIXING:  cpu time    0.0030: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.5625: real time    3.5614

 Broyden mixing:
  rms(total) = 0.59012E-03    rms(broyden)= 0.58996E-03
  rms(prec ) = 0.65367E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6279
  2.8744  2.3979  1.6987  1.2229  1.2229  0.9617  1.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19281201
  -V(xc)+E(xc)   XCENC  =         0.26744877
  PAW double counting   =         4.99682575       -5.00832038
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60391648
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54077436 eV

  energy without entropy =       -7.54077436


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


   POT+DIJ:  cpu time    0.1490: real time    0.1483
    HAMIL1:  cpu time    0.6199: real time    0.6187
    LRDIAG:  cpu time    0.1300: real time    0.1306
    LRDIIS:  cpu time    2.3446: real time    2.3433
    LRDIAG:  cpu time    0.1250: real time    0.1255
    MIXING:  cpu time    0.0030: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.6484: real time    3.6474

 Broyden mixing:
  rms(total) = 0.28305E-03    rms(broyden)= 0.28301E-03
  rms(prec ) = 0.32875E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6061
  2.9703  2.2182  2.0631  1.5462  1.0437  1.0437  0.9816  0.9816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19255169
  -V(xc)+E(xc)   XCENC  =         0.26743389
  PAW double counting   =         5.00869604       -5.02019446
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60414102
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54075725 eV

  energy without entropy =       -7.54075725


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


   POT+DIJ:  cpu time    0.1480: real time    0.1487
    HAMIL1:  cpu time    0.6509: real time    0.6502
    LRDIAG:  cpu time    0.1310: real time    0.1307
    LRDIIS:  cpu time    2.4526: real time    2.4529
    LRDIAG:  cpu time    0.1250: real time    0.1254
    MIXING:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7904: real time    3.7893

 Broyden mixing:
  rms(total) = 0.87468E-04    rms(broyden)= 0.87467E-04
  rms(prec ) = 0.97672E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6513
  3.0025  2.6155  2.2575  1.4431  1.4431  1.1129  1.1129  0.9369  0.9369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19239881
  -V(xc)+E(xc)   XCENC  =         0.26745692
  PAW double counting   =         5.01118977       -5.02268430
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60436525
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54080167 eV

  energy without entropy =       -7.54080167


----------------------------------------- Iteration    2(  12)  ---------------------------------------


   POT+DIJ:  cpu time    0.1490: real time    0.1486
    HAMIL1:  cpu time    0.6209: real time    0.6211
    LRDIAG:  cpu time    0.1310: real time    0.1308
    LRDIIS:  cpu time    2.5366: real time    2.5363
    LRDIAG:  cpu time    0.1260: real time    0.1256
    MIXING:  cpu time    0.0020: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    3.8424: real time    3.8421

 Broyden mixing:
  rms(total) = 0.27570E-04    rms(broyden)= 0.27569E-04
  rms(prec ) = 0.30174E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6012
  2.9421  2.7133  2.2814  1.5937  1.5937  1.1051  1.1051  0.9249  0.9249  0.8276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230977
  -V(xc)+E(xc)   XCENC  =         0.26744079
  PAW double counting   =         5.01174387       -5.02323839
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60442603
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54078953 eV

  energy without entropy =       -7.54078953


----------------------------------------- Iteration    2(  13)  ---------------------------------------


   POT+DIJ:  cpu time    0.1490: real time    0.1488
    HAMIL1:  cpu time    0.6209: real time    0.6195
    LRDIAG:  cpu time    0.1300: real time    0.1305
    LRDIIS:  cpu time    2.6106: real time    2.6094
    LRDIAG:  cpu time    0.1250: real time    0.1265
    MIXING:  cpu time    0.0030: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9164: real time    3.9154

 Broyden mixing:
  rms(total) = 0.11047E-04    rms(broyden)= 0.11047E-04
  rms(prec ) = 0.12845E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5681
  2.9587  2.7204  2.3444  1.7788  1.5848  1.0782  1.0782  1.0472  1.0472  0.8894
  0.7216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230744
  -V(xc)+E(xc)   XCENC  =         0.26744039
  PAW double counting   =         5.01253954       -5.02403398
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60442716
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54078865 eV

  energy without entropy =       -7.54078865


----------------------------------------- Iteration    2(  14)  ---------------------------------------


   POT+DIJ:  cpu time    0.1490: real time    0.1483
    HAMIL1:  cpu time    0.6209: real time    0.6208
    LRDIAG:  cpu time    0.1300: real time    0.1304
    LRDIIS:  cpu time    2.5646: real time    2.5632
    LRDIAG:  cpu time    0.1250: real time    0.1253
    MIXING:  cpu time    0.0030: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8704: real time    3.8696

 Broyden mixing:
  rms(total) = 0.78299E-05    rms(broyden)= 0.78295E-05
  rms(prec ) = 0.85540E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5896
  3.0556  2.7835  2.3435  2.0679  1.6266  1.5383  1.1090  1.1090  1.0071  1.0071
  0.8977  0.5300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230182
  -V(xc)+E(xc)   XCENC  =         0.26744087
  PAW double counting   =         5.01267244       -5.02416682
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60443454
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54078988 eV

  energy without entropy =       -7.54078988


----------------------------------------- Iteration    2(  15)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1481
    HAMIL1:  cpu time    0.6219: real time    0.6217
    LRDIAG:  cpu time    0.1300: real time    0.1304
    LRDIIS:  cpu time    2.4676: real time    2.4669
    LRDIAG:  cpu time    0.1250: real time    0.1252
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    3.7724: real time    3.7737

 Broyden mixing:
  rms(total) = 0.39966E-05    rms(broyden)= 0.39961E-05
  rms(prec ) = 0.44599E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5471
  3.0294  2.8301  2.3357  2.2961  1.6002  1.6002  1.0998  1.0998  1.0061  1.0061
  0.8755  0.8755  0.4578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230439
  -V(xc)+E(xc)   XCENC  =         0.26744097
  PAW double counting   =         5.01271553       -5.02420984
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60443268
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54079041 eV

  energy without entropy =       -7.54079041


----------------------------------------- Iteration    2(  16)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1480
    HAMIL1:  cpu time    0.6219: real time    0.6212
    LRDIAG:  cpu time    0.1300: real time    0.1307
    LRDIIS:  cpu time    2.3646: real time    2.3643
    LRDIAG:  cpu time    0.1250: real time    0.1254
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.6704: real time    3.6707

 Broyden mixing:
  rms(total) = 0.41451E-05    rms(broyden)= 0.41447E-05
  rms(prec ) = 0.42197E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5202
  3.1133  2.8005  2.3603  2.3603  1.6345  1.6345  1.0918  1.0918  1.0579  1.0579
  0.9774  0.9184  0.7926  0.3915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230531
  -V(xc)+E(xc)   XCENC  =         0.26744091
  PAW double counting   =         5.01272665       -5.02422103
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60443176
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54079055 eV

  energy without entropy =       -7.54079055


----------------------------------------- Iteration    2(  17)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1480
    HAMIL1:  cpu time    0.6219: real time    0.6206
    LRDIAG:  cpu time    0.1300: real time    0.1305
    LRDIIS:  cpu time    2.3386: real time    2.3383
    LRDIAG:  cpu time    0.1250: real time    0.1254
    MIXING:  cpu time    0.0030: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.6444: real time    3.6446

 Broyden mixing:
  rms(total) = 0.38080E-05    rms(broyden)= 0.38075E-05
  rms(prec ) = 0.38541E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4885
  3.1289  2.8313  2.4133  2.4133  1.7922  1.4882  1.3258  1.1208  1.1208  0.9991
  0.9991  0.9900  0.8698  0.5185  0.3164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.19230520
  -V(xc)+E(xc)   XCENC  =         0.26744089
  PAW double counting   =         5.01273176       -5.02422605
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -6.60443135
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54078996 eV

  energy without entropy =       -7.54078996


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


 change of polarisation eV/A/(eV/A) component  2 :    -0.040    14.555    -0.000
 dielectric tensor                  component  2 :    -0.013     5.894    -0.000


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


    FORLOC:  cpu time    0.0090: real time    0.0078
    FORNL :  cpu time    1.0598: real time    1.0603
    STRESS:  cpu time    2.5736: real time    2.5743
    FORCOR:  cpu time    0.0410: real time    0.0411
    OFIELD:  cpu time    0.0000: real time    0.0003
    FORLOC:  cpu time    0.0080: real time    0.0078
    FORNL :  cpu time    1.0798: real time    1.0802
    STRESS:  cpu time    2.5656: real time    2.5669
    FORCOR:  cpu time    0.0410: real time    0.0412
    OFIELD:  cpu time    0.0010: real time    0.0003
    FORNLD:  cpu time    1.6987: real time    1.6984

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
     0.00377  0.00000  0.00000           ( -0.00001  0.00000  0.00000)
     0.00000 -0.01199-14.15949           (  0.00000  0.00004 -0.01517)
     0.00000-14.15948  0.00576           (  0.00000 -0.01517 -0.00002)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
     0.00011  0.00000  0.00000
     0.00000 -0.00036 -0.42154
     0.00000 -0.42154  0.00017


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      5.83946      5.73214      6.78231    -0.26091  2.80186  0.07321 (  0.48679  5.00000)
      5.73214      1.87494      2.26077     0.26091  2.80186  0.07321 (  0.48679  5.00000)
      1.98226      5.83946      2.26077     0.26115  2.80172 -0.07345 (  0.48679  5.00000)
      1.87494      1.98226      6.78231    -0.26115  2.80172 -0.07345 (  0.48679  5.00000)
      3.72608      1.91361      5.79291     0.04171 -1.66312  0.00496 (  0.82880  6.00000)
      1.91361      3.98832      3.25017    -0.02754 -1.64091  0.64520 (  0.82880  6.00000)
      5.77081      7.58328      7.77171     0.02746 -1.64089 -0.64489 (  0.82880  6.00000)
      1.94359      0.13112      7.77171     0.02754 -1.64091  0.64520 (  0.82880  6.00000)
      0.13112      5.77081      1.27137    -0.04171 -1.66312  0.00496 (  0.82880  6.00000)
      7.58328      1.94359      1.27137    -0.04139 -1.66320 -0.00556 (  0.82880  6.00000)
      7.48804      5.91532      5.63518     0.32884 -1.12185 -0.37085 (  0.83504  6.00000)
      5.91532      0.22636      3.40791    -0.35570 -1.43886  0.44864 (  0.83504  6.00000)
      1.79908      7.48804      3.40791    -0.35577 -1.43851 -0.44811 (  0.83504  6.00000)
      0.22636      1.79908      5.63518     0.32825 -1.12186  0.37103 (  0.83504  6.00000)
      5.65628      4.08356      7.92945     0.35570 -1.43886  0.44864 (  0.83504  6.00000)
      2.05812      3.63084      7.92945     0.35577 -1.43851 -0.44811 (  0.83504  6.00000)
      3.63084      5.65628      1.11364    -0.32825 -1.12186  0.37103 (  0.83504  6.00000)
      4.08356      2.05812      1.11364    -0.32884 -1.12185 -0.37085 (  0.83504  6.00000)
      3.98832      5.80079      5.79291     0.04139 -1.66320 -0.00556 (  0.82880  6.00000)
      5.80079      3.72608      3.25017    -0.02746 -1.64089 -0.64489 (  0.82880  6.00000)
      0.00000      3.85720      8.90843    -0.54375  2.13049  0.00003 ( -8.01945 12.00000)
      3.85720      0.00000      0.13466    -0.44030  1.90832 -0.00003 ( -8.01945 12.00000)
      0.00000      3.85720      4.65620     0.44030  1.90832 -0.00003 ( -8.01945 12.00000)
      3.85720      0.00000      4.38688     0.54375  2.13049  0.00003 ( -8.01945 12.00000)
      3.85720      3.85720      4.52154    -0.46276  2.04071  0.00024 ( -8.01978 12.00000)
      0.00000      0.00000      0.00000     0.46276  2.04071  0.00024 ( -8.01978 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00000 -0.09221  0.00086




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


 Linear response to external field, progress :
  Direction:   3
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     7.7143995200
 C/A-ratio  =     1.1722342687

  Lattice vectors:

 A1 = (   7.7143995200,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.7143995200,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.0430834800)


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_2 .
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time    0.1510: real time    0.1513
    HAMIL1:  cpu time    0.6229: real time    0.6225
    LRDIAG:  cpu time    0.1280: real time    0.1285
    LRDIIS:  cpu time    2.3716: real time    2.3719
    LRDIAG:  cpu time    0.1290: real time    0.1286
    --------------------------------------------
      LOOP:  cpu time    3.4035: real time    3.4041

 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 =        -8.02758711
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02758711 eV

  energy without entropy =       -8.02758711


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


   POT+DIJ:  cpu time    0.1480: real time    0.1484
    HAMIL1:  cpu time    0.6279: real time    0.6277
    LRDIAG:  cpu time    0.1280: real time    0.1284
    LRDIIS:  cpu time    2.1407: real time    2.1405
    LRDIAG:  cpu time    0.1280: real time    0.1277
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    3.4535: real time    3.4537

 Broyden mixing:
  rms(total) = 0.58720E+00    rms(broyden)= 0.58706E+00
  rms(prec ) = 0.79178E+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 =        -8.57559050
  ---------------------------------------------------
  free energy    TOTEN  =        -8.57559050 eV

  energy without entropy =       -8.57559050


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


   POT+DIJ:  cpu time    0.1480: real time    0.1483
    HAMIL1:  cpu time    0.6299: real time    0.6299
    LRDIAG:  cpu time    0.1290: real time    0.1286
    LRDIIS:  cpu time    2.1757: real time    2.1762
    LRDIAG:  cpu time    0.1230: real time    0.1235
    MIXING:  cpu time    0.0040: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.4875: real time    3.4872

 Broyden mixing:
  rms(total) = 0.27327E+00    rms(broyden)= 0.27327E+00
  rms(prec ) = 0.35361E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6536
  1.6536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.30185811
  -V(xc)+E(xc)   XCENC  =         0.05814779
  PAW double counting   =         1.25027433       -1.25374853
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.58558539
  ---------------------------------------------------
  free energy    TOTEN  =        -7.83276990 eV

  energy without entropy =       -7.83276990


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


   POT+DIJ:  cpu time    0.1490: real time    0.1487
    HAMIL1:  cpu time    0.6269: real time    0.6266
    LRDIAG:  cpu time    0.1280: real time    0.1282
    LRDIIS:  cpu time    2.1877: real time    2.1880
    LRDIAG:  cpu time    0.1230: real time    0.1233
    MIXING:  cpu time    0.0020: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    3.4935: real time    3.4941

 Broyden mixing:
  rms(total) = 0.92945E-01    rms(broyden)= 0.92926E-01
  rms(prec ) = 0.11271E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8466
  1.4503  2.2428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.84360690
  -V(xc)+E(xc)   XCENC  =         0.18941727
  PAW double counting   =         3.81069427       -3.81699076
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.19636923
  ---------------------------------------------------
  free energy    TOTEN  =        -7.85685535 eV

  energy without entropy =       -7.85685535


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


   POT+DIJ:  cpu time    0.1480: real time    0.1485
    HAMIL1:  cpu time    0.6279: real time    0.6273
    LRDIAG:  cpu time    0.1280: real time    0.1284
    LRDIIS:  cpu time    2.1867: real time    2.1858
    LRDIAG:  cpu time    0.1230: real time    0.1236
    MIXING:  cpu time    0.0020: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    3.4945: real time    3.4954

 Broyden mixing:
  rms(total) = 0.25386E-01    rms(broyden)= 0.25383E-01
  rms(prec ) = 0.30667E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6109
  2.2578  1.2875  1.2875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.97010907
  -V(xc)+E(xc)   XCENC  =         0.25453616
  PAW double counting   =         5.00502718       -5.01098473
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21276489
  ---------------------------------------------------
  free energy    TOTEN  =        -7.93429535 eV

  energy without entropy =       -7.93429535


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


   POT+DIJ:  cpu time    0.1490: real time    0.1486
    HAMIL1:  cpu time    0.6249: real time    0.6242
    LRDIAG:  cpu time    0.1330: real time    0.1337
    LRDIIS:  cpu time    2.1447: real time    2.1439
    LRDIAG:  cpu time    0.1230: real time    0.1236
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    3.4545: real time    3.4544

 Broyden mixing:
  rms(total) = 0.10450E-01    rms(broyden)= 0.10450E-01
  rms(prec ) = 0.12295E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6937
  2.4235  1.1900  1.1900  1.9713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.01317225
  -V(xc)+E(xc)   XCENC  =         0.27137875
  PAW double counting   =         5.01853751       -5.02471188
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.20554869
  ---------------------------------------------------
  free energy    TOTEN  =        -7.95351656 eV

  energy without entropy =       -7.95351656


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


   POT+DIJ:  cpu time    0.1480: real time    0.1488
    HAMIL1:  cpu time    0.6289: real time    0.6281
    LRDIAG:  cpu time    0.1280: real time    0.1286
    LRDIIS:  cpu time    2.2067: real time    2.2065
    LRDIAG:  cpu time    0.1230: real time    0.1235
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    3.5145: real time    3.5152

 Broyden mixing:
  rms(total) = 0.35288E-02    rms(broyden)= 0.35287E-02
  rms(prec ) = 0.40405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6921
  2.5652  2.2866  1.3522  1.3522  0.9043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.01900364
  -V(xc)+E(xc)   XCENC  =         0.27796565
  PAW double counting   =         4.88843181       -4.89452479
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21557020
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96270117 eV

  energy without entropy =       -7.96270117


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


   POT+DIJ:  cpu time    0.1480: real time    0.1484
    HAMIL1:  cpu time    0.6489: real time    0.6487
    LRDIAG:  cpu time    0.1320: real time    0.1319
    LRDIIS:  cpu time    2.1687: real time    2.1689
    LRDIAG:  cpu time    0.1230: real time    0.1235
    MIXING:  cpu time    0.0020: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    3.4995: real time    3.5003

 Broyden mixing:
  rms(total) = 0.12723E-02    rms(broyden)= 0.12722E-02
  rms(prec ) = 0.16083E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6792
  2.6087  2.6087  1.5812  1.1732  1.1732  0.9304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02154746
  -V(xc)+E(xc)   XCENC  =         0.27943308
  PAW double counting   =         4.81334685       -4.81941828
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21669523
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96488104 eV

  energy without entropy =       -7.96488104


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


   POT+DIJ:  cpu time    0.1480: real time    0.1484
    HAMIL1:  cpu time    0.6319: real time    0.6309
    LRDIAG:  cpu time    0.1280: real time    0.1285
    LRDIIS:  cpu time    2.2307: real time    2.2307
    LRDIAG:  cpu time    0.1230: real time    0.1235
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    3.5405: real time    3.5416

 Broyden mixing:
  rms(total) = 0.26707E-03    rms(broyden)= 0.26700E-03
  rms(prec ) = 0.33618E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6432
  2.9444  2.3877  1.7226  1.3154  1.3154  0.9302  0.8867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02373877
  -V(xc)+E(xc)   XCENC  =         0.27991254
  PAW double counting   =         4.78580625       -4.79189833
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21570721
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96562551 eV

  energy without entropy =       -7.96562551


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


   POT+DIJ:  cpu time    0.1480: real time    0.1486
    HAMIL1:  cpu time    0.6279: real time    0.6269
    LRDIAG:  cpu time    0.1280: real time    0.1284
    LRDIIS:  cpu time    2.2967: real time    2.2971
    LRDIAG:  cpu time    0.1230: real time    0.1235
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    3.6035: real time    3.6035

 Broyden mixing:
  rms(total) = 0.14091E-03    rms(broyden)= 0.14090E-03
  rms(prec ) = 0.18476E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6407
  2.9616  2.1881  2.1881  1.6136  1.1528  1.1528  0.9342  0.9342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02409948
  -V(xc)+E(xc)   XCENC  =         0.28012288
  PAW double counting   =         4.78492994       -4.79102638
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21568589
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96575892 eV

  energy without entropy =       -7.96575892


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


   POT+DIJ:  cpu time    0.1490: real time    0.1485
    HAMIL1:  cpu time    0.6289: real time    0.6289
    LRDIAG:  cpu time    0.1280: real time    0.1289
    LRDIIS:  cpu time    2.3406: real time    2.3406
    LRDIAG:  cpu time    0.1240: real time    0.1235
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    3.6524: real time    3.6529

 Broyden mixing:
  rms(total) = 0.41231E-04    rms(broyden)= 0.41229E-04
  rms(prec ) = 0.51901E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6460
  2.9712  2.5511  2.3113  1.4451  1.4451  1.1491  1.1491  0.9501  0.8421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02392953
  -V(xc)+E(xc)   XCENC  =         0.28012720
  PAW double counting   =         4.78596310       -4.79205927
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21603378
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96593228 eV

  energy without entropy =       -7.96593228


----------------------------------------- Iteration    3(  12)  ---------------------------------------


   POT+DIJ:  cpu time    0.1490: real time    0.1485
    HAMIL1:  cpu time    0.6279: real time    0.6277
    LRDIAG:  cpu time    0.1280: real time    0.1285
    LRDIIS:  cpu time    2.3666: real time    2.3669
    LRDIAG:  cpu time    0.1230: real time    0.1235
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    3.6734: real time    3.6747

 Broyden mixing:
  rms(total) = 0.21245E-04    rms(broyden)= 0.21244E-04
  rms(prec ) = 0.25139E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6240
  3.0610  2.6803  2.2904  1.6568  1.6568  1.1476  1.1476  0.9048  0.9048  0.7896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02393840
  -V(xc)+E(xc)   XCENC  =         0.28012123
  PAW double counting   =         4.78571351       -4.79181003
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21585130
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96576500 eV

  energy without entropy =       -7.96576500


----------------------------------------- Iteration    3(  13)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1482
    HAMIL1:  cpu time    0.6279: real time    0.6276
    LRDIAG:  cpu time    0.1280: real time    0.1284
    LRDIIS:  cpu time    2.4276: real time    2.4283
    LRDIAG:  cpu time    0.1230: real time    0.1234
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    3.7374: real time    3.7381

 Broyden mixing:
  rms(total) = 0.10839E-04    rms(broyden)= 0.10838E-04
  rms(prec ) = 0.12281E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6048
  3.0692  2.6896  2.3216  2.1772  1.5822  1.1147  1.1147  1.0254  1.0254  0.8915
  0.6419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02393333
  -V(xc)+E(xc)   XCENC  =         0.28012289
  PAW double counting   =         4.78595195       -4.79204825
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21602202
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96592876 eV

  energy without entropy =       -7.96592876


----------------------------------------- Iteration    3(  14)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1485
    HAMIL1:  cpu time    0.6339: real time    0.6327
    LRDIAG:  cpu time    0.1280: real time    0.1284
    LRDIIS:  cpu time    2.4786: real time    2.4786
    LRDIAG:  cpu time    0.1230: real time    0.1233
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    3.7894: real time    3.7907

 Broyden mixing:
  rms(total) = 0.58284E-05    rms(broyden)= 0.58272E-05
  rms(prec ) = 0.66862E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6020
  3.1620  2.6402  2.6402  2.1162  1.5346  1.5346  1.1647  1.1647  0.9675  0.9675
  0.8304  0.5016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02393129
  -V(xc)+E(xc)   XCENC  =         0.28012302
  PAW double counting   =         4.78616327       -4.79225945
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21586239
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96576684 eV

  energy without entropy =       -7.96576684


----------------------------------------- Iteration    3(  15)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1485
    HAMIL1:  cpu time    0.6269: real time    0.6261
    LRDIAG:  cpu time    0.1280: real time    0.1284
    LRDIIS:  cpu time    2.4556: real time    2.4556
    LRDIAG:  cpu time    0.1230: real time    0.1234
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    3.7614: real time    3.7622

 Broyden mixing:
  rms(total) = 0.45168E-05    rms(broyden)= 0.45154E-05
  rms(prec ) = 0.53887E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5506
  3.2738  2.7440  2.4583  2.1081  1.6492  1.6492  1.1488  1.1488  0.9690  0.9690
  0.8821  0.7311  0.4267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02392746
  -V(xc)+E(xc)   XCENC  =         0.28012289
  PAW double counting   =         4.78623811       -4.79233426
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21601493
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96591565 eV

  energy without entropy =       -7.96591565


----------------------------------------- Iteration    3(  16)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1484
    HAMIL1:  cpu time    0.6269: real time    0.6268
    LRDIAG:  cpu time    0.1290: real time    0.1286
    LRDIIS:  cpu time    2.2257: real time    2.2268
    LRDIAG:  cpu time    0.1240: real time    0.1234
    MIXING:  cpu time    0.0020: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    3.5335: real time    3.5339

 Broyden mixing:
  rms(total) = 0.29985E-05    rms(broyden)= 0.29967E-05
  rms(prec ) = 0.31452E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5075
  3.2877  2.7745  2.4421  2.1859  1.8589  1.5424  1.1107  1.1107  1.0158  1.0158
  1.0367  0.8628  0.5570  0.3042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02392981
  -V(xc)+E(xc)   XCENC  =         0.28012283
  PAW double counting   =         4.78620921       -4.79230540
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21588752
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96579070 eV

  energy without entropy =       -7.96579070


----------------------------------------- Iteration    3(  17)  ---------------------------------------


   POT+DIJ:  cpu time    0.1500: real time    0.1496
    HAMIL1:  cpu time    0.6269: real time    0.6268
    LRDIAG:  cpu time    0.1280: real time    0.1284
    LRDIIS:  cpu time    2.2277: real time    2.2281
    LRDIAG:  cpu time    0.1240: real time    0.1234
    MIXING:  cpu time    0.0020: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    3.5345: real time    3.5355

 Broyden mixing:
  rms(total) = 0.31289E-05    rms(broyden)= 0.31273E-05
  rms(prec ) = 0.32572E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4802
  3.2664  2.8148  2.4327  2.3167  1.8291  1.4964  1.2579  1.1575  1.1575  1.0246
  1.0246  0.8917  0.8028  0.4955  0.2353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02393045
  -V(xc)+E(xc)   XCENC  =         0.28012267
  PAW double counting   =         4.78620898       -4.79230518
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21600147
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96590544 eV

  energy without entropy =       -7.96590544


----------------------------------------- Iteration    3(  18)  ---------------------------------------


   POT+DIJ:  cpu time    0.1490: real time    0.1484
    HAMIL1:  cpu time    0.6219: real time    0.6220
    LRDIAG:  cpu time    0.1280: real time    0.1281
    LRDIIS:  cpu time    2.2087: real time    2.2086
    LRDIAG:  cpu time    0.1230: real time    0.1237
    MIXING:  cpu time    0.0020: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    3.5085: real time    3.5094

 Broyden mixing:
  rms(total) = 0.26184E-05    rms(broyden)= 0.26166E-05
  rms(prec ) = 0.27276E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4729
  3.2919  2.8790  2.5390  2.3202  2.0799  1.5840  1.3370  1.2154  1.0831  1.0831
  0.9823  0.9823  0.8683  0.6685  0.4421  0.2107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02393034
  -V(xc)+E(xc)   XCENC  =         0.28012253
  PAW double counting   =         4.78621002       -4.79230619
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21590646
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96581044 eV

  energy without entropy =       -7.96581044


----------------------------------------- Iteration    3(  19)  ---------------------------------------


   POT+DIJ:  cpu time    0.1480: real time    0.1486
    HAMIL1:  cpu time    0.6229: real time    0.6220
    LRDIAG:  cpu time    0.1280: real time    0.1282
    LRDIIS:  cpu time    2.2037: real time    2.2044
    LRDIAG:  cpu time    0.1230: real time    0.1232
    MIXING:  cpu time    0.0010: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    3.5065: real time    3.5064

 Broyden mixing:
  rms(total) = 0.29337E-05    rms(broyden)= 0.29321E-05
  rms(prec ) = 0.30345E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4125
  3.3292  2.9104  2.5133  2.3509  2.1281  1.4980  1.4980  1.1344  1.1344  1.0170
  1.0170  0.8565  0.8565  0.8218  0.4886  0.2758  0.1830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02393011
  -V(xc)+E(xc)   XCENC  =         0.28012249
  PAW double counting   =         4.78620879       -4.79230497
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21598371
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96588752 eV

  energy without entropy =       -7.96588752


----------------------------------------- Iteration    3(  20)  ---------------------------------------


   POT+DIJ:  cpu time    0.1490: real time    0.1485
    HAMIL1:  cpu time    0.6229: real time    0.6234
    LRDIAG:  cpu time    0.1340: real time    0.1335
    LRDIIS:  cpu time    2.1897: real time    2.1906
    LRDIAG:  cpu time    0.1230: real time    0.1231
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    3.4975: real time    3.4986

 Broyden mixing:
  rms(total) = 0.28848E-05    rms(broyden)= 0.28833E-05
  rms(prec ) = 0.29606E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3618
  3.3417  2.9087  2.5961  2.4010  2.1270  1.5762  1.4764  1.1127  1.1127  1.0859
  0.9531  0.9531  0.8349  0.5957  0.5957  0.4840  0.2260  0.1314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02393016
  -V(xc)+E(xc)   XCENC  =         0.28012249
  PAW double counting   =         4.78621042       -4.79230662
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -7.21591242
  ---------------------------------------------------
  free energy    TOTEN  =        -7.96581629 eV

  energy without entropy =       -7.96581629


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


 change of polarisation eV/A/(eV/A) component  3 :     0.000    -0.000    15.381
 dielectric tensor                  component  3 :     0.000    -0.000     6.172


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


    FORLOC:  cpu time    0.0090: real time    0.0084
    FORNL :  cpu time    1.0588: real time    1.0590
    STRESS:  cpu time    2.5686: real time    2.5686
    FORCOR:  cpu time    0.0410: real time    0.0411
    OFIELD:  cpu time    0.0000: real time    0.0003
    FORLOC:  cpu time    0.0090: real time    0.0082
    FORNL :  cpu time    1.0608: real time    1.0604
    STRESS:  cpu time    2.5736: real time    2.5724
    FORCOR:  cpu time    0.0410: real time    0.0412
    OFIELD:  cpu time    0.0000: real time    0.0003
    FORNLD:  cpu time    1.7037: real time    1.7023

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
    19.16634  0.00000  0.00000           ( -0.07307  0.00000  0.00000)
     0.00000-19.16621  0.00000           (  0.00000  0.07307  0.00000)
     0.00000  0.00000 -0.00012           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
     0.57060  0.00000  0.00000
     0.00000 -0.57059  0.00000
     0.00000  0.00000 -0.00000


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      5.83946      5.73214      6.78231    -0.03222 -0.03222  3.07489 (  0.48679  5.00000)
      5.73214      1.87494      2.26077     0.03222 -0.03222  3.07489 (  0.48679  5.00000)
      1.98226      5.83946      2.26077    -0.03222  0.03222  3.07489 (  0.48679  5.00000)
      1.87494      1.98226      6.78231     0.03222  0.03222  3.07489 (  0.48679  5.00000)
      3.72608      1.91361      5.79291     0.79649 -0.02903 -1.54458 (  0.82880  6.00000)
      1.91361      3.98832      3.25017     0.02903  0.79648 -1.54459 (  0.82880  6.00000)
      5.77081      7.58328      7.77171     0.02903 -0.79648 -1.54459 (  0.82880  6.00000)
      1.94359      0.13112      7.77171    -0.02903  0.79648 -1.54459 (  0.82880  6.00000)
      0.13112      5.77081      1.27137    -0.79649 -0.02903 -1.54458 (  0.82880  6.00000)
      7.58328      1.94359      1.27137     0.79649  0.02903 -1.54458 (  0.82880  6.00000)
      7.48804      5.91532      5.63518     0.58070 -0.36435 -1.48368 (  0.83504  6.00000)
      5.91532      0.22636      3.40791     0.36435  0.58070 -1.48368 (  0.83504  6.00000)
      1.79908      7.48804      3.40791    -0.36435 -0.58070 -1.48368 (  0.83504  6.00000)
      0.22636      1.79908      5.63518    -0.58070  0.36435 -1.48368 (  0.83504  6.00000)
      5.65628      4.08356      7.92945    -0.36435  0.58070 -1.48368 (  0.83504  6.00000)
      2.05812      3.63084      7.92945     0.36435 -0.58070 -1.48368 (  0.83504  6.00000)
      3.63084      5.65628      1.11364     0.58070  0.36435 -1.48368 (  0.83504  6.00000)
      4.08356      2.05812      1.11364    -0.58070 -0.36435 -1.48368 (  0.83504  6.00000)
      3.98832      5.80079      5.79291    -0.79649  0.02903 -1.54458 (  0.82880  6.00000)
      5.80079      3.72608      3.25017    -0.02903 -0.79648 -1.54459 (  0.82880  6.00000)
      0.00000      3.85720      8.90843     0.00000  0.00000  2.02022 ( -8.01945 12.00000)
      3.85720      0.00000      0.13466     0.00000  0.00000  2.02020 ( -8.01945 12.00000)
      0.00000      3.85720      4.65620     0.00000  0.00000  2.02020 ( -8.01945 12.00000)
      3.85720      0.00000      4.38688     0.00000  0.00000  2.02022 ( -8.01945 12.00000)
      3.85720      3.85720      4.52154     0.00000  0.00000  1.85516 ( -8.01978 12.00000)
      0.00000      0.00000      0.00000     0.00000  0.00000  1.85516 ( -8.01978 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00000  0.00000 -0.13535




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


  LATTYP: Found a simple tetragonal cell.
 ALAT       =     7.7143995200
 C/A-ratio  =     1.1722342687

  Lattice vectors:

 A1 = (   7.7143995200,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.7143995200,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.0430834800)


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


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



 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           5.894056     0.000000     0.000000
           0.000000     5.894056     0.000000
           0.000000     0.000000     6.171821
 ------------------------------------------------------



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


  LATTYP: Found a simple tetragonal cell.
 ALAT       =     7.7143995200
 C/A-ratio  =     1.1722342687

  Lattice vectors:

 A1 = (   7.7143995200,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   7.7143995200,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.0430834800)


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


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
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry S_4 .
 The point group associated with its full space group is D_2d.


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



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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           5.894056     0.000000     0.000000
           0.000000     5.894056     0.000000
           0.000000     0.000000     6.171821
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.01198     0.00382     0.00577     0.00000     0.00000    14.15952
  y     0.00377    -0.01199     0.00576     0.00000   -14.15948     0.00000
  z    19.16634   -19.16621    -0.00012     0.00000     0.00000     0.00000

 PIEZOELECTRIC TENSOR  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     0.42154
  y     0.00000     0.00000     0.00000     0.00000    -0.42154     0.00000
  z     0.57059    -0.57059     0.00000     0.00000     0.00000     0.00000

 BORN EFFECTIVE CHARGES (in e, cummulative output)
 -------------------------------------------------
 ion    1
    1     2.80527    -0.26115     0.07348
    2    -0.26091     2.80541     0.07318
    3    -0.03222    -0.03222     3.08010
 ion    2
    1     2.80541     0.26092    -0.07318
    2     0.26091     2.80541     0.07318
    3     0.03222    -0.03222     3.08010
 ion    3
    1     2.80527     0.26115     0.07348
    2     0.26115     2.80527    -0.07349
    3    -0.03222     0.03222     3.08010
 ion    4
    1     2.80541    -0.26092    -0.07318
    2    -0.26115     2.80527    -0.07349
    3     0.03222     0.03222     3.08010
 ion    5
    1    -1.63734     0.02745     0.64493
    2     0.04171    -1.65958     0.00493
    3     0.79649    -0.02903    -1.53937
 ion    6
    1    -1.65958    -0.04172    -0.00494
    2    -0.02754    -1.63736     0.64517
    3     0.02903     0.79648    -1.53939
 ion    7
    1    -1.65958     0.04172    -0.00494
    2     0.02746    -1.63735    -0.64492
    3     0.02903    -0.79648    -1.53939
 ion    8
    1    -1.65965     0.04140     0.00559
    2     0.02754    -1.63736     0.64517
    3    -0.02903     0.79648    -1.53939
 ion    9
    1    -1.63736    -0.02753    -0.64518
    2    -0.04171    -1.65958     0.00493
    3    -0.79649    -0.02903    -1.53937
 ion   10
    1    -1.63734    -0.02745     0.64493
    2    -0.04139    -1.65965    -0.00559
    3     0.79649     0.02903    -1.53937
 ion   11
    1    -1.43496     0.35577     0.44815
    2     0.32884    -1.11831    -0.37088
    3     0.58070    -0.36435    -1.47847
 ion   12
    1    -1.11830    -0.32884     0.37089
    2    -0.35570    -1.43531     0.44861
    3     0.36435     0.58070    -1.47847
 ion   13
    1    -1.11832    -0.32824    -0.37099
    2    -0.35577    -1.43497    -0.44814
    3    -0.36435    -0.58070    -1.47847
 ion   14
    1    -1.43531     0.35570    -0.44861
    2     0.32825    -1.11831     0.37099
    3    -0.58070     0.36435    -1.47847
 ion   15
    1    -1.11832     0.32824    -0.37099
    2     0.35570    -1.43531     0.44861
    3    -0.36435     0.58070    -1.47847
 ion   16
    1    -1.11830     0.32884     0.37089
    2     0.35577    -1.43497    -0.44814
    3     0.36435    -0.58070    -1.47847
 ion   17
    1    -1.43496    -0.35577     0.44815
    2    -0.32825    -1.11831     0.37099
    3     0.58070     0.36435    -1.47847
 ion   18
    1    -1.43531    -0.35570    -0.44861
    2    -0.32884    -1.11831    -0.37088
    3    -0.58070    -0.36435    -1.47847
 ion   19
    1    -1.63736     0.02753    -0.64518
    2     0.04139    -1.65965    -0.00559
    3    -0.79649     0.02903    -1.53937
 ion   20
    1    -1.65965    -0.04140     0.00559
    2    -0.02746    -1.63735    -0.64492
    3    -0.02903    -0.79648    -1.53939
 ion   21
    1     1.91187     0.44030     0.00006
    2    -0.54375     2.13403     0.00000
    3     0.00000    -0.00000     2.02542
 ion   22
    1     2.13403     0.54375    -0.00000
    2    -0.44030     1.91187    -0.00006
    3     0.00000    -0.00000     2.02541
 ion   23
    1     2.13403    -0.54375    -0.00000
    2     0.44030     1.91187    -0.00006
    3     0.00000    -0.00000     2.02541
 ion   24
    1     1.91187    -0.44030     0.00006
    2     0.54375     2.13403     0.00000
    3     0.00000    -0.00000     2.02542
 ion   25
    1     2.04425     0.46277    -0.00020
    2    -0.46276     2.04425     0.00020
    3     0.00000    -0.00000     1.86037
 ion   26
    1     2.04425    -0.46277    -0.00020
    2     0.46276     2.04425     0.00020
    3     0.00000    -0.00000     1.86037


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


     LOOP+:  cpu time  482.5766: real time  482.6366
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    77581. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      25146. kBytes
   fftplans  :       8371. kBytes
   grid      :       8684. kBytes
   one-center:        404. kBytes
   wavefun   :       4976. kBytes



 General timing and accounting informations for this job:
 ========================================================

                  Total CPU time used (sec):      484.106
                            User time (sec):      482.260
                          System time (sec):        1.847
                         Elapsed time (sec):      484.273

                   Maximum memory used (kb):      193268.
                   Average memory used (kb):           0.

                          Minor page faults:        50611
                          Major page faults:           32
                 Voluntary context switches:         2601
