 vasp.6.5.2 dev (build Oct 24 2025 15:29:41) complex                             
 executed on             LinuxGNU date 2025.12.18  17:21:11
 running   22 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   22 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   22 groups


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


 INCAR:
   SYSTEM = diamond
   ALGO = FAST
   ISMEAR = 0
   SIGMA = 0.1
   EFERMI = MIDGAP
   EFERMI = MIDGAP
   LREAL = A
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   IBRION = 6
   PHON_LMC = .TRUE.
   PHON_NTLIST = 1
   PHON_TLIST = 0.0
   PHON_NSTRUCT = 0
   PHON_NWRITE = -2
   PHON_DOS = 1

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  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

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.30 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.053   115.676    0.49E-03    0.72E-03    0.18E-06
   0      8    10.053    87.132    0.49E-03    0.71E-03    0.18E-06
   1      7    10.053     4.429    0.32E-03    0.31E-03    0.18E-06
   1      7    10.053     2.733    0.23E-03    0.19E-03    0.20E-06
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)


 POSCAR: Diamond
  positions in direct lattice
  No initial velocities read in


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



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-  12 1.54  14 1.54  15 1.54  16 1.54
   2  0.500  0.000  0.000-  11 1.54  13 1.54  15 1.54  16 1.54
   3  0.000  0.500  0.000-  10 1.54  13 1.54  14 1.54  16 1.54
   4  0.500  0.500  0.000-   9 1.54  13 1.54  14 1.54  15 1.54
   5  0.000  0.000  0.500-  10 1.54  11 1.54  12 1.54  16 1.54
   6  0.500  0.000  0.500-   9 1.54  11 1.54  12 1.54  15 1.54
   7  0.000  0.500  0.500-   9 1.54  10 1.54  12 1.54  14 1.54
   8  0.500  0.500  0.500-   9 1.54  10 1.54  11 1.54  13 1.54
   9  0.375  0.375  0.375-   4 1.54   6 1.54   7 1.54   8 1.54
  10  0.875  0.375  0.375-   3 1.54   5 1.54   7 1.54   8 1.54
  11  0.375  0.875  0.375-   2 1.54   5 1.54   6 1.54   8 1.54
  12  0.875  0.875  0.375-   1 1.54   5 1.54   6 1.54   7 1.54
  13  0.375  0.375  0.875-   2 1.54   3 1.54   4 1.54   8 1.54
  14  0.875  0.375  0.875-   1 1.54   3 1.54   4 1.54   7 1.54
  15  0.375  0.875  0.875-   1 1.54   2 1.54   4 1.54   6 1.54
  16  0.875  0.875  0.875-   1 1.54   2 1.54   3 1.54   5 1.54

  LATTYP: Found a face centered cubic cell.
 ALAT       =     7.1339720000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   3.5669860000,   3.5669860000)
 A2 = (   3.5669860000,   0.0000000000,   3.5669860000)
 A3 = (   3.5669860000,   3.5669860000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5669860000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.7834930000,   1.7834930000)
 A2 = (   1.7834930000,   0.0000000000,   1.7834930000)
 A3 = (   1.7834930000,   1.7834930000,   0.0000000000)
 
   8 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5669860000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.7834930000,   1.7834930000)
 A2 = (   1.7834930000,   0.0000000000,   1.7834930000)
 A3 = (   1.7834930000,   1.7834930000,   0.0000000000)
 
   8 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     8 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      11.3460

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  1.783493000  1.783493000    -0.280348731  0.280348731  0.280348731
     1.783493000  0.000000000  1.783493000     0.280348731 -0.280348731  0.280348731
     1.783493000  1.783493000  0.000000000     0.280348731  0.280348731 -0.280348731

  length of vectors
     2.522239989  2.522239989  2.522239989     0.485578247  0.485578247  0.485578247

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.750000000  0.750000000  0.750000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2          16

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



 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.140174366  0.140174366  0.140174366     1.000000000  0.000000000 -0.000000000
     0.140174366 -0.140174366  0.140174366     0.000000000  1.000000000  0.000000000
     0.140174366  0.140174366 -0.140174366    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.242789123  0.242789123  0.242789123

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     44
   number of dos      NEDOS =    301   number of ions     NIONS =     16
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =   2282   max aug-charges    IRDMAX=   3053
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =              16
   NGX,Y,Z   is equivalent  to a cutoff of   9.23,  9.23,  9.23 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.46, 18.46, 18.46 a.u.

 SYSTEM =  diamond                                 
 POSCAR =  Diamond                                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   8.23  8.23  8.23*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00050
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =    229    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    229    inner block; outer block 
   IBRION =      6    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.582E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      64.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = MIDGAP      
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.57E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.67        38.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.457102  2.753524 28.887176  2.123148
  Thomas-Fermi vector in A             =   2.573943

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write charge density (CHGCAR/vaspwave.h5)
   LTAU         =      F    write kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= false  ! write potential to hdf5 file
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate

 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential

Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used


 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter

 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 finite differences with symmetry
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           12
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      400.00
  volume of cell :       90.77
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  3.566986000  3.566986000    -0.140174366  0.140174366  0.140174366
     3.566986000  0.000000000  3.566986000     0.140174366 -0.140174366  0.140174366
     3.566986000  3.566986000  0.000000000     0.140174366  0.140174366 -0.140174366

  length of vectors
     5.044479978  5.044479978  5.044479978     0.242789123  0.242789123  0.242789123



 k-points in units of 2pi/SCALE and weight: auto k-points                           
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: auto k-points                           
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.00000000  0.00000000
   0.00000000  0.50000000  0.00000000
   0.50000000  0.50000000  0.00000000
   0.00000000  0.00000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.50000000  0.50000000
   0.37500000  0.37500000  0.37500000
   0.87500000  0.37500000  0.37500000
   0.37500000  0.87500000  0.37500000
   0.87500000  0.87500000  0.37500000
   0.37500000  0.37500000  0.87500000
   0.87500000  0.37500000  0.87500000
   0.37500000  0.87500000  0.87500000
   0.87500000  0.87500000  0.87500000

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  1.78349300  1.78349300
   1.78349300  0.00000000  1.78349300
   1.78349300  1.78349300  3.56698600
   1.78349300  1.78349300  0.00000000
   1.78349300  3.56698600  1.78349300
   3.56698600  1.78349300  1.78349300
   3.56698600  3.56698600  3.56698600
   2.67523950  2.67523950  2.67523950
   2.67523950  4.45873250  4.45873250
   4.45873250  2.67523950  4.45873250
   4.45873250  4.45873250  6.24222550
   4.45873250  4.45873250  2.67523950
   4.45873250  6.24222550  4.45873250
   6.24222550  4.45873250  4.45873250
   6.24222550  6.24222550  6.24222550



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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1639

 maximum and minimum number of plane-waves per node :      1639     1639

 maximum number of plane-waves:      1639
 maximum index in each direction: 
   IXMAX=    8   IYMAX=    8   IZMAX=    8
   IXMIN=   -8   IYMIN=   -8   IZMIN=   -8


 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    34962. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonlr-proj                              :       3092. kBytes
   fftplans                                :        412. kBytes
   grid                                    :       1352. kBytes
   one-center                              :         49. kBytes
   wavefun                                 :         57. kBytes

     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 17   NGY = 17   NGZ = 17
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   4913 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      64.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         2214
 Maximum index for augmentation-charges          258 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.394
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0020: real time      0.0020


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




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


    POTLOK:  cpu time      0.0167: real time      0.0222
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      0.0451: real time      0.0923
       DOS:  cpu time      0.0003: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0645: real time      0.1171

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.1121235E+03  (-0.3006353E+04)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -140.94335601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       219.23307825
  PAW double counting   =      1736.35274208    -1745.46323502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       240.75133344
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       112.12352860 eV

  energy without entropy =      112.12352860  energy(sigma->0) =      112.12352860


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




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


     EDDAV:  cpu time      0.0457: real time      0.0477
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.0459: real time      0.0480

 eigenvalue-minimisations  :   110
 total energy-change (2. order) :-0.2332078E+03  (-0.2317330E+03)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -140.94335601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       219.23307825
  PAW double counting   =      1736.35274208    -1745.46323502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.54351743
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.08428741 eV

  energy without entropy =     -121.08428741  energy(sigma->0) =     -121.08428741


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




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


     EDDAV:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.0564: real time      0.0568

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.6545601E+01  (-0.6539571E+01)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -140.94335601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       219.23307825
  PAW double counting   =      1736.35274208    -1745.46323502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         0.99791612
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -127.62988872 eV

  energy without entropy =     -127.62988872  energy(sigma->0) =     -127.62988872


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




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


     EDDAV:  cpu time      0.0366: real time      0.0374
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.0368: real time      0.0377

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.3356117E-01  (-0.3356030E-01)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -140.94335601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       219.23307825
  PAW double counting   =      1736.35274208    -1745.46323502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         0.96435495
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -127.66344989 eV

  energy without entropy =     -127.66344989  energy(sigma->0) =     -127.66344989


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




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


     EDDAV:  cpu time      0.0542: real time      0.0546
       DOS:  cpu time      0.0002: real time      0.0004
    CHARGE:  cpu time      0.0154: real time      0.0154
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0701: real time      0.0706

 eigenvalue-minimisations  :   132
 total energy-change (2. order) :-0.7431233E-03  (-0.7430846E-03)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9899250 magnetization 

 Broyden mixing:
  rms(total) = 0.18418E+01    rms(broyden)= 0.18417E+01
  rms(prec ) = 0.35539E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -140.94335601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       219.23307825
  PAW double counting   =      1736.35274208    -1745.46323502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         0.96361182
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -127.66419301 eV

  energy without entropy =     -127.66419301  energy(sigma->0) =     -127.66419301


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




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


    POTLOK:  cpu time      0.0068: real time      0.0069
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0046: real time      0.0046
  RMM-DIIS:  cpu time      0.0187: real time      0.0203
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0154: real time      0.0155
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0487: real time      0.0508

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.5828380E+01  (-0.3423884E+00)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9758441 magnetization 

 Broyden mixing:
  rms(total) = 0.10988E+01    rms(broyden)= 0.10988E+01
  rms(prec ) = 0.20042E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3666
  2.3666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -178.62867403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.60545018
  PAW double counting   =      3160.83609842    -3171.14686354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        42.30521035
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.83581277 eV

  energy without entropy =     -121.83581277  energy(sigma->0) =     -121.83581277


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




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


    POTLOK:  cpu time      0.0068: real time      0.0070
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0048: real time      0.0048
  RMM-DIIS:  cpu time      0.0154: real time      0.0155
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.0006: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.0463: real time      0.0482

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.2063486E+01  (-0.5360101E+00)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9443395 magnetization 

 Broyden mixing:
  rms(total) = 0.24429E+00    rms(broyden)= 0.24426E+00
  rms(prec ) = 0.27964E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6427
  2.2763  3.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -231.90876006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.48428716
  PAW double counting   =      6002.46651835    -6014.10276063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        94.09542265
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.77232666 eV

  energy without entropy =     -119.77232666  energy(sigma->0) =     -119.77232666


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




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


    POTLOK:  cpu time      0.0069: real time      0.0071
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0046: real time      0.0046
  RMM-DIIS:  cpu time      0.0153: real time      0.0155
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0155: real time      0.0155
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0456: real time      0.0462

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.4230751E-01  (-0.2746082E-01)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9333946 magnetization 

 Broyden mixing:
  rms(total) = 0.38564E-01    rms(broyden)= 0.38545E-01
  rms(prec ) = 0.51978E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0562
  2.5628  1.8029  1.8029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -230.75551737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.43928896
  PAW double counting   =      6914.40995127    -6925.65540910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        92.55408622
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81463417 eV

  energy without entropy =     -119.81463417  energy(sigma->0) =     -119.81463417


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




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


    POTLOK:  cpu time      0.0069: real time      0.0071
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0046: real time      0.0046
  RMM-DIIS:  cpu time      0.0153: real time      0.0154
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0154: real time      0.0155
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0455: real time      0.0461

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.2134900E-02  (-0.3448890E-02)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9299232 magnetization 

 Broyden mixing:
  rms(total) = 0.24551E-01    rms(broyden)= 0.24545E-01
  rms(prec ) = 0.32225E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7546
  2.6672  1.9351  1.9351  0.4809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -231.86293497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.53411404
  PAW double counting   =      6802.30516956    -6813.61350899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.62742543
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81676907 eV

  energy without entropy =     -119.81676907  energy(sigma->0) =     -119.81676907


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




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


    POTLOK:  cpu time      0.0069: real time      0.0070
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0046: real time      0.0046
  RMM-DIIS:  cpu time      0.0153: real time      0.0154
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0155: real time      0.0155
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.0455: real time      0.0461

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.5276681E-03  (-0.5586354E-03)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9284638 magnetization 

 Broyden mixing:
  rms(total) = 0.76078E-02    rms(broyden)= 0.76067E-02
  rms(prec ) = 0.97760E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8865
  2.5527  2.4719  2.4719  0.9680  0.9680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -231.45689487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.50627097
  PAW double counting   =      6875.91360302    -6887.15201515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.17877343
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81729674 eV

  energy without entropy =     -119.81729674  energy(sigma->0) =     -119.81729674


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




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


    POTLOK:  cpu time      0.0069: real time      0.0070
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0045: real time      0.0046
  RMM-DIIS:  cpu time      0.0154: real time      0.0155
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0160: real time      0.0161
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.0461: real time      0.0467

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.1175902E-03  (-0.9367770E-04)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9282091 magnetization 

 Broyden mixing:
  rms(total) = 0.38939E-02    rms(broyden)= 0.38935E-02
  rms(prec ) = 0.41460E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2920
  3.6693  3.6693  2.5720  1.9882  1.0308  0.8225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -231.62775269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.52111870
  PAW double counting   =      6849.31152267    -6860.55698636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.34171749
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81741433 eV

  energy without entropy =     -119.81741433  energy(sigma->0) =     -119.81741433


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




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


    POTLOK:  cpu time      0.0068: real time      0.0070
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0046: real time      0.0046
  RMM-DIIS:  cpu time      0.0151: real time      0.0152
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0154: real time      0.0155
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.0452: real time      0.0459

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.2478554E-04  (-0.1542868E-04)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278896 magnetization 

 Broyden mixing:
  rms(total) = 0.29085E-02    rms(broyden)= 0.29084E-02
  rms(prec ) = 0.41893E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9685
  3.7089  2.5444  2.5444  2.1062  1.0101  1.0101  0.8557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -231.68317618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.52598558
  PAW double counting   =      6857.82039405    -6869.06907448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.39546606
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81743911 eV

  energy without entropy =     -119.81743911  energy(sigma->0) =     -119.81743911


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




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


    POTLOK:  cpu time      0.0069: real time      0.0072
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0045: real time      0.0046
  RMM-DIIS:  cpu time      0.0154: real time      0.0155
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0154: real time      0.0155
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.0456: real time      0.0464

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.7951057E-06  (-0.4591553E-05)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278424 magnetization 

 Broyden mixing:
  rms(total) = 0.37621E-03    rms(broyden)= 0.37621E-03
  rms(prec ) = 0.50688E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7314
  3.7126  2.5407  2.5407  2.1016  1.0066  1.0066  0.8552  0.0875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -231.61537884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.52060844
  PAW double counting   =      6862.86488884    -6874.10627714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.32575453
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81743832 eV

  energy without entropy =     -119.81743832  energy(sigma->0) =     -119.81743832


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




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


    POTLOK:  cpu time      0.0069: real time      0.0070
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0047: real time      0.0047
  RMM-DIIS:  cpu time      0.0127: real time      0.0128
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0272: real time      0.0275

 eigenvalue-minimisations  :    61
 total energy-change (2. order) : 0.1615381E-06  (-0.2656813E-06)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278424 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.52657281
  -Hartree energ DENC   =      -231.60905370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51997649
  PAW double counting   =      6863.06581103    -6874.30736400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.32022616
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81743816 eV

  energy without entropy =     -119.81743816  energy(sigma->0) =     -119.81743816


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.7176       2 -44.7176       3 -44.7176       4 -44.7176       5 -44.7176
       6 -44.7176       7 -44.7176       8 -44.7176       9 -44.7176      10 -44.7176
      11 -44.7176      12 -44.7176      13 -44.7176      14 -44.7176      15 -44.7176
      16 -44.7176



 E-fermi :  10.9763     XC(G=0): -13.0977     alpha+bet :-17.6666

 WARNING: Could not determine fundamental gap because eigenvalues are not
     sorted.

 Fermi energy:        10.9762713142

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5167      2.00000
      2      -5.6943      2.00000
      3      -5.6943      2.00000
      4      -5.6943      2.00000
      5      -5.6943      2.00000
      6      -3.4114      2.00000
      7      -3.4114      2.00000
      8      -3.4114      2.00000
      9      -3.4114      2.00000
     10      -2.7554      2.00000
     11      -2.7554      2.00000
     12      -2.7554      2.00000
     13      -2.7553      2.00000
     14      -2.7553      2.00000
     15      -2.7553      2.00000
     16       3.7361      2.00000
     17       3.7361      2.00000
     18       3.7361      2.00000
     19       3.7361      2.00000
     20       3.7361      2.00000
     21       3.7361      2.00000
     22       7.2883      2.00000
     23       7.2883      2.00000
     24       7.2883      2.00000
     25       7.2883      2.00000
     26       7.2883      2.00000
     27       7.2883      2.00000
     28       7.2883      2.00000
     29       7.2883      2.00000
     30      10.1363      2.00000
     31      10.1363      2.00000
     32      10.1363      2.00000
     33      14.6772      0.00000
     34      14.6772      0.00000
     35      14.6772      0.00000
     36      14.6772      0.00000
     37      14.6772      0.00000
     38      14.6772      0.00000
     39      15.6281      0.00000
     40      15.6281      0.00000
     41      15.6281      0.00000
     42      18.4657      0.00000
     43      18.4678      0.00000
     44      18.4739      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
  9.399  12.481  -0.000  -0.000  -0.000   0.000   0.000   0.000
 12.481  16.571  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -3.620  -0.000  -0.000   7.089   0.000   0.000
 -0.000  -0.000  -0.000  -3.620  -0.000   0.000   7.089   0.000
 -0.000  -0.000  -0.000  -0.000  -3.620   0.000   0.000   7.089
  0.000   0.000   7.089   0.000   0.000 -15.975  -0.000  -0.000
  0.000   0.000   0.000   7.089   0.000  -0.000 -15.975  -0.000
  0.000   0.000   0.000   0.000   7.089  -0.000  -0.000 -15.975
 total augmentation occupancy for first ion, spin component:           1
  8.148  -3.758  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -3.758   1.751  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   1.688  -0.000   0.000   0.138  -0.000   0.000
  0.000   0.000  -0.000   1.688  -0.000  -0.000   0.138  -0.000
 -0.000  -0.000   0.000  -0.000   1.688   0.000  -0.000   0.138
  0.000   0.000   0.138  -0.000   0.000   0.013  -0.000   0.000
  0.000  -0.000  -0.000   0.138  -0.000  -0.000   0.013   0.000
 -0.000  -0.000   0.000  -0.000   0.138   0.000   0.000   0.013


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


    CHARGE:  cpu time      0.0157: real time      0.0158
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0424: real time      0.0427
    STRESS:  cpu time      0.1202: real time      0.1207
    FORCOR:  cpu time      0.0069: real time      0.0069
    FORHAR:  cpu time      0.0022: real time      0.0022
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   231.68396   231.68396   231.68396
  Ewald    -927.84518  -927.84518  -927.84518     0.00000     0.00000     0.00000
  Hartree    77.20052    77.20052    77.20052     0.00000     0.00000     0.00000
  E(xc)    -246.19924  -246.19924  -246.19924     0.00000     0.00000     0.00000
  Local     -92.00941   -92.00941   -92.00941     0.00034     0.00034     0.00034
  n-local   -96.24450   -96.24451   -96.24450    -0.00001    -0.00001    -0.00001
  augment    -7.54699    -7.54699    -7.54699    -0.00029    -0.00029    -0.00029
  Kinetic  1076.50515  1076.50517  1076.50516     0.00028     0.00029     0.00029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.54430    15.54430    15.54430     0.00000    -0.00000     0.00000
  in kB     274.37693   274.37693   274.37693     0.00000    -0.00000     0.00000
  external pressure =      274.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       90.77
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  3.566986000  3.566986000    -0.140174366  0.140174366  0.140174366
     3.566986000  0.000000000  3.566986000     0.140174366 -0.140174366  0.140174366
     3.566986000  3.566986000  0.000000000     0.140174366  0.140174366 -0.140174366

  length of vectors
     5.044479978  5.044479978  5.044479978     0.242789123  0.242789123  0.242789123


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.133E-05 -.133E-05 -.671E-06   0.796E-14 -.751E-14 -.155E-13   -.319E-22 -.225E-21 -.314E-23   -.807E-08 -.807E-08 -.807E-08
   -.133E-05 -.133E-05 -.671E-06   0.840E-14 -.862E-14 -.161E-13   0.123E-21 -.853E-22 -.585E-22   -.807E-08 -.807E-08 -.807E-08
   -.133E-05 -.133E-05 -.671E-06   0.751E-14 -.161E-13 -.164E-13   0.469E-22 0.998E-22 -.130E-21   -.807E-08 -.807E-08 -.807E-08
   -.133E-05 -.133E-05 -.671E-06   0.912E-14 -.575E-14 -.170E-13   0.596E-22 -.781E-22 -.157E-21   -.807E-08 -.807E-08 -.807E-08
   -.133E-05 -.133E-05 -.671E-06   0.729E-14 -.796E-14 -.168E-13   -.124E-21 0.565E-22 -.249E-22   -.807E-08 -.807E-08 -.807E-08
   -.133E-05 -.133E-05 -.671E-06   0.807E-14 -.762E-14 -.124E-13   -.129E-21 0.134E-21 0.113E-22   -.807E-08 -.807E-08 -.807E-08
   -.133E-05 -.133E-05 -.671E-06   -.342E-14 -.679E-14 -.166E-13   -.326E-22 0.874E-23 -.117E-21   -.807E-08 -.807E-08 -.807E-08
   -.133E-05 -.133E-05 -.671E-06   -.453E-14 -.779E-14 -.140E-13   -.606E-22 0.153E-21 0.948E-22   -.807E-08 -.807E-08 -.807E-08
   0.133E-05 0.133E-05 0.671E-06   -.672E-14 0.969E-14 0.159E-13   0.718E-22 -.135E-21 -.629E-22   0.807E-08 0.807E-08 0.807E-08
   0.133E-05 0.133E-05 0.671E-06   -.767E-14 0.687E-14 0.165E-13   0.239E-22 0.402E-23 0.102E-21   0.807E-08 0.807E-08 0.807E-08
   0.133E-05 0.133E-05 0.671E-06   -.554E-14 0.161E-13 0.136E-13   0.148E-21 -.130E-21 -.114E-22   0.807E-08 0.807E-08 0.807E-08
   0.133E-05 0.133E-05 0.671E-06   -.512E-14 0.469E-14 0.188E-13   0.162E-21 -.563E-22 0.100E-22   0.807E-08 0.807E-08 0.807E-08
   0.133E-05 0.133E-05 0.671E-06   -.107E-13 0.940E-14 0.145E-13   -.115E-21 0.906E-22 0.164E-21   0.807E-08 0.807E-08 0.807E-08
   0.133E-05 0.133E-05 0.671E-06   -.976E-14 0.901E-14 0.146E-13   -.904E-22 -.937E-22 0.133E-21   0.807E-08 0.807E-08 0.807E-08
   0.133E-05 0.133E-05 0.671E-06   0.420E-14 0.849E-14 0.159E-13   -.128E-21 0.967E-22 0.542E-22   0.807E-08 0.807E-08 0.807E-08
   0.133E-05 0.133E-05 0.671E-06   0.289E-14 0.542E-14 0.133E-13   -.484E-23 0.227E-21 0.123E-22   0.807E-08 0.807E-08 0.807E-08
 -----------------------------------------------------------------------------------------------
   -.182E-12 0.306E-12 0.201E-11   0.199E-14 0.152E-14 -.175E-14   -.805E-22 0.672E-22 0.171E-22   0.995E-13 0.102E-12 -.247E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      0.00000      1.78349      1.78349        -0.000000     -0.000000     -0.000000
      1.78349      0.00000      1.78349        -0.000000     -0.000000     -0.000000
      1.78349      1.78349      3.56699        -0.000000     -0.000000      0.000000
      1.78349      1.78349      0.00000         0.000000     -0.000000     -0.000000
      1.78349      3.56699      1.78349        -0.000000     -0.000000     -0.000000
      3.56699      1.78349      1.78349        -0.000000     -0.000000     -0.000000
      3.56699      3.56699      3.56699        -0.000000     -0.000000     -0.000000
      2.67524      2.67524      2.67524         0.000000      0.000000      0.000000
      2.67524      4.45873      4.45873         0.000000      0.000000      0.000000
      4.45873      2.67524      4.45873         0.000000      0.000000      0.000000
      4.45873      4.45873      6.24223        -0.000000      0.000000      0.000000
      4.45873      4.45873      2.67524         0.000000      0.000000     -0.000000
      4.45873      6.24223      4.45873         0.000000      0.000000      0.000000
      6.24223      4.45873      4.45873         0.000000      0.000000      0.000000
      6.24223      6.24223      6.24223         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  =      -119.81743816 eV

  energy  without entropy=     -119.81743816  energy(sigma->0) =     -119.81743816



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


    POTLOK:  cpu time      0.0099: real time      0.0099


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


 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     Your timestep is larger than 0.1 Angst.                                 |
|     For finite differences, this really does not make sense. I will         |
|     reset POTIM to 0.015. I recommend to use 0.01 to 0.02 for finite        |
|     differences.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------



Found     1 degrees of freedom:


        Directions for atom     1:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
 Finite differences:
   Step               POTIM =    1.4999999999999999E-002
   Degrees of freedom DOF   =            1
  LATTYP: Found a face centered cubic cell.
 ALAT       =     7.1339720000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   3.5669860000,   3.5669860000)
 A2 = (   3.5669860000,   0.0000000000,   3.5669860000)
 A3 = (   3.5669860000,   3.5669860000,   0.0000000000)


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

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


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


The static configuration has the point symmetry C_2v.


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

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


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


The dynamic configuration has the point symmetry C_2v.


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


 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.140174366  0.140174366  0.140174366     1.000000000  0.000000000 -0.000000000
     0.140174366 -0.140174366  0.140174366     0.000000000  1.000000000  0.000000000
     0.140174366  0.140174366 -0.140174366    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.242789123  0.242789123  0.242789123

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
      MLFF:  cpu time      0.0343: real time      0.0422
    WAVPRE:  cpu time      0.0017: real time      0.0018
    FEWALD:  cpu time      0.0019: real time      0.0019
    ORTHCH:  cpu time      0.0046: real time      0.0046
     LOOP+:  cpu time      0.9213: real time      0.9973


--------------------------------------- Ionic step        2  -------------------------------------------




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


    POTLOK:  cpu time      0.0066: real time      0.0069
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0002: real time      0.0004
    CHARGE:  cpu time      0.0045: real time      0.0045
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.0688: real time      0.0696

 eigenvalue-minimisations  :   132
 total energy-change (2. order) : 0.4662304E-02  (-0.5809738E-01)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278347 magnetization 

 Broyden mixing:
  rms(total) = 0.19030E-01    rms(broyden)= 0.19012E-01
  rms(prec ) = 0.39001E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.50863284
  -Hartree energ DENC   =      -231.60816345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51932494
  PAW double counting   =      6863.20756358    -6874.44908931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.30668239
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81277601 eV

  energy without entropy =     -119.81277601  energy(sigma->0) =     -119.81277601


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




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


    POTLOK:  cpu time      0.0068: real time      0.0070
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0044: real time      0.0045
  RMM-DIIS:  cpu time      0.0151: real time      0.0151
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0045: real time      0.0046
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0341: real time      0.0346

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.5383384E-03  (-0.2522511E-03)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278431 magnetization 

 Broyden mixing:
  rms(total) = 0.97895E-02    rms(broyden)= 0.97876E-02
  rms(prec ) = 0.18209E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8248
  1.8248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.50863284
  -Hartree energ DENC   =      -231.60783412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51918775
  PAW double counting   =      6863.37152740    -6874.61289986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.30687533
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81223768 eV

  energy without entropy =     -119.81223768  energy(sigma->0) =     -119.81223768


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




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


    POTLOK:  cpu time      0.0068: real time      0.0070
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0044: real time      0.0044
  RMM-DIIS:  cpu time      0.0152: real time      0.0152
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0047: real time      0.0047
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0342: real time      0.0348

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.9133265E-04  (-0.8696507E-04)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278442 magnetization 

 Broyden mixing:
  rms(total) = 0.26926E-02    rms(broyden)= 0.26911E-02
  rms(prec ) = 0.49979E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5847
  1.1765  1.9930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.50863284
  -Hartree energ DENC   =      -231.61122346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51943773
  PAW double counting   =      6863.46910736    -6874.71052820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.31015440
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81214634 eV

  energy without entropy =     -119.81214634  energy(sigma->0) =     -119.81214634


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




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


    POTLOK:  cpu time      0.0068: real time      0.0070
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0044: real time      0.0044
  RMM-DIIS:  cpu time      0.0170: real time      0.0171
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0046: real time      0.0046
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0362: real time      0.0368

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.9304145E-05  (-0.1677494E-04)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278443 magnetization 

 Broyden mixing:
  rms(total) = 0.10583E-02    rms(broyden)= 0.10579E-02
  rms(prec ) = 0.16873E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5712
  2.2066  1.0154  1.4915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.50863284
  -Hartree energ DENC   =      -231.61179488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51951053
  PAW double counting   =      6863.47415156    -6874.71560516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.31067647
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81215565 eV

  energy without entropy =     -119.81215565  energy(sigma->0) =     -119.81215565


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




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


    POTLOK:  cpu time      0.0068: real time      0.0070
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0045: real time      0.0045
  RMM-DIIS:  cpu time      0.0172: real time      0.0173
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0045: real time      0.0046
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0363: real time      0.0369

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.2692438E-05  (-0.2422425E-05)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278444 magnetization 

 Broyden mixing:
  rms(total) = 0.44580E-03    rms(broyden)= 0.44565E-03
  rms(prec ) = 0.80488E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6299
  1.0156  2.0116  1.8849  1.6076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.50863284
  -Hartree energ DENC   =      -231.61238196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51956690
  PAW double counting   =      6863.48175343    -6874.72322447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.31122193
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81215834 eV

  energy without entropy =     -119.81215834  energy(sigma->0) =     -119.81215834


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




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


    POTLOK:  cpu time      0.0068: real time      0.0070
    SETDIJ:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time      0.0044: real time      0.0044
  RMM-DIIS:  cpu time      0.0140: real time      0.0140
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0281: real time      0.0285

 eigenvalue-minimisations  :    66
 total energy-change (2. order) :-0.1519948E-06  (-0.3714504E-06)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278444 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.50863284
  -Hartree energ DENC   =      -231.61230450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51956124
  PAW double counting   =      6863.49026122    -6874.73172948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.31114719
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81215849 eV

  energy without entropy =     -119.81215849  energy(sigma->0) =     -119.81215849


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.7178       2 -44.7047       3 -44.7178       4 -44.7178       5 -44.7178
       6 -44.7178       7 -44.7313       8 -44.7179       9 -44.7204      10 -44.7204
      11 -44.7154      12 -44.7226      13 -44.7154      14 -44.7226      15 -44.7135
      16 -44.7135



 E-fermi :  10.9831     XC(G=0): -13.0977     alpha+bet :-17.6666

 val. band max:       10.1656070676   @ k =   0.0000   0.0000   0.0000
 cond. band min:      14.6485261242   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.4829190567
 Fermi energy:        10.9831170655

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5170      2.00000
      2      -5.7088      2.00000
      3      -5.7020      2.00000
      4      -5.6873      2.00000
      5      -5.6805      2.00000
      6      -3.4274      2.00000
      7      -3.4118      2.00000
      8      -3.4114      2.00000
      9      -3.3972      2.00000
     10      -2.7787      2.00000
     11      -2.7678      2.00000
     12      -2.7555      2.00000
     13      -2.7555      2.00000
     14      -2.7431      2.00000
     15      -2.7303      2.00000
     16       3.7196      2.00000
     17       3.7348      2.00000
     18       3.7359      2.00000
     19       3.7361      2.00000
     20       3.7370      2.00000
     21       3.7519      2.00000
     22       7.2417      2.00000
     23       7.2729      2.00000
     24       7.2858      2.00000
     25       7.2865      2.00000
     26       7.2897      2.00000
     27       7.2904      2.00000
     28       7.3041      2.00000
     29       7.3339      2.00000
     30      10.1076      2.00000
     31      10.1364      2.00000
     32      10.1656      2.00000
     33      14.6485      0.00000
     34      14.6601      0.00000
     35      14.6771      0.00000
     36      14.6772      0.00000
     37      14.6920      0.00000
     38      14.7028      0.00000
     39      15.6028      0.00000
     40      15.6283      0.00000
     41      15.6537      0.00000
     42      18.4270      0.00000
     43      18.4630      0.00000
     44      18.4831      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
  9.399  12.481   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 12.481  16.571   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -3.620   0.000  -0.000   7.089  -0.000   0.000
  0.000   0.000   0.000  -3.620  -0.000  -0.000   7.089   0.000
 -0.000  -0.000  -0.000  -0.000  -3.620   0.000   0.000   7.089
 -0.000  -0.000   7.089  -0.000   0.000 -15.975   0.000  -0.000
 -0.000  -0.000  -0.000   7.089   0.000   0.000 -15.975  -0.000
 -0.000  -0.000   0.000   0.000   7.089  -0.000  -0.000 -15.975
 total augmentation occupancy for first ion, spin component:           1
  8.142  -3.754  -0.000  -0.000   0.031  -0.000  -0.000   0.004
 -3.754   1.749   0.000   0.000  -0.014   0.000   0.000  -0.002
 -0.000   0.000   1.688  -0.015   0.000   0.138  -0.002   0.000
 -0.000   0.000  -0.015   1.688  -0.000  -0.002   0.138  -0.000
  0.031  -0.014   0.000  -0.000   1.688   0.000  -0.000   0.138
 -0.000   0.000   0.138  -0.002   0.000   0.013  -0.000   0.000
 -0.000   0.000  -0.002   0.138  -0.000  -0.000   0.013  -0.000
  0.004  -0.002   0.000  -0.000   0.138   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.0046: real time      0.0046
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0414: real time      0.0416
    STRESS:  cpu time      0.1170: real time      0.1175
    FORCOR:  cpu time      0.0069: real time      0.0069
    FORHAR:  cpu time      0.0022: real time      0.0022
    MIXING:  cpu time      0.0005: real time      0.0005
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   231.68396   231.68396   231.68396
  Ewald    -927.88837  -927.81462  -927.81462     0.00000    -2.73172     0.00000
  Hartree    77.19356    77.20949    77.20949     0.00000    -0.42849     0.00000
  E(xc)    -246.19858  -246.19841  -246.19841     0.00000    -0.00884     0.00000
  Local     -91.96257   -92.04138   -92.04094     0.00069     2.69503     0.00034
  n-local   -96.24313   -96.24149   -96.24142    -0.00002    -0.03855    -0.00002
  augment    -7.54689    -7.54703    -7.54704    -0.00030     0.00316    -0.00029
  Kinetic  1076.51327  1076.50800  1076.50777     0.00028     0.31801     0.00030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.55125    15.55865    15.55865     0.00000    -0.19140    -0.00000
  in kB     274.49955   274.63021   274.63021     0.00000    -3.37848    -0.00000
  external pressure =      274.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       90.77
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  3.566986000  3.566986000    -0.140174366  0.140174366  0.140174366
     3.566986000  0.000000000  3.566986000     0.140174366 -0.140174366  0.140174366
     3.566986000  3.566986000  0.000000000     0.140174366  0.140174366 -0.140174366

  length of vectors
     5.044479978  5.044479978  5.044479978     0.242789123  0.242789123  0.242789123


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.219E+01 -.947E-07 0.149E-05   -.239E+01 -.152E-13 -.159E-13   -.498E+00 -.295E-17 -.274E-17   0.969E-03 0.957E-07 0.955E-07
   0.109E+00 -.134E-05 -.515E-07   -.171E+00 -.862E-14 -.161E-13   -.312E-01 0.176E-18 0.103E-18   0.763E-04 -.184E-07 -.184E-07
   -.349E+00 -.502E-03 -.541E+00   0.324E+00 -.161E-13 0.551E+00   0.326E-01 0.103E-03 0.261E-01   0.181E-03 0.196E-03 -.136E-02
   -.349E+00 0.541E+00 0.499E-03   0.324E+00 -.551E+00 -.170E-13   0.326E-01 -.261E-01 -.103E-03   0.181E-03 0.136E-02 -.196E-03
   -.349E+00 -.541E+00 -.501E-03   0.324E+00 0.551E+00 -.168E-13   0.326E-01 0.261E-01 0.103E-03   0.181E-03 -.136E-02 0.196E-03
   -.349E+00 0.497E-03 0.541E+00   0.324E+00 -.762E-14 -.551E+00   0.326E-01 -.103E-03 -.261E-01   0.181E-03 -.196E-03 0.136E-02
   0.111E+00 -.134E-05 -.736E-07   -.171E+00 -.679E-14 -.166E-13   -.323E-01 0.192E-18 0.364E-20   -.322E-03 -.275E-07 -.276E-07
   -.152E+00 -.132E-05 -.694E-07   0.160E+00 -.779E-14 -.140E-13   -.111E-02 -.906E-20 0.372E-20   -.158E-02 0.175E-07 0.174E-07
   -.164E+00 0.140E+00 0.140E+00   0.162E+00 -.130E+00 -.130E+00   -.433E-02 -.217E-03 -.217E-03   -.907E-03 0.555E-03 0.555E-03
   -.164E+00 -.140E+00 -.140E+00   0.162E+00 0.130E+00 0.130E+00   -.433E-02 0.217E-03 0.217E-03   -.907E-03 -.555E-03 -.555E-03
   -.159E+00 -.138E+00 0.138E+00   0.157E+00 0.127E+00 -.127E+00   -.452E-02 0.945E-04 -.945E-04   -.397E-03 -.621E-03 0.621E-03
   -.406E-01 -.939E+00 0.939E+00   0.149E+00 0.942E+00 -.942E+00   0.113E+00 0.494E-01 -.494E-01   0.751E-03 -.755E-03 0.755E-03
   -.159E+00 0.138E+00 -.138E+00   0.157E+00 -.127E+00 0.127E+00   -.452E-02 -.945E-04 0.945E-04   -.397E-03 0.621E-03 -.621E-03
   -.406E-01 0.939E+00 -.939E+00   0.149E+00 -.942E+00 0.942E+00   0.113E+00 -.494E-01 0.494E-01   0.751E-03 0.755E-03 -.755E-03
   -.651E-01 0.935E+00 0.935E+00   0.170E+00 -.932E+00 -.932E+00   0.111E+00 -.511E-01 -.511E-01   0.743E-03 0.256E-03 0.256E-03
   -.651E-01 -.935E+00 -.935E+00   0.170E+00 0.932E+00 0.932E+00   0.111E+00 0.511E-01 0.511E-01   0.743E-03 -.256E-03 -.256E-03
 -----------------------------------------------------------------------------------------------
   0.502E-03 0.114E-05 0.137E-05   0.216E-14 0.910E-14 -.255E-14   -.229E-02 0.694E-17 -.694E-17   0.248E-03 -.293E-07 -.293E-07


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01500     -0.00000      0.00000        -0.702919     -0.000000     -0.000000
      0.00000      1.78349      1.78349        -0.092271      0.000000      0.000000
      1.78349      0.00000      1.78349         0.008193     -0.000200      0.034855
      1.78349      1.78349      3.56699         0.008193     -0.034855      0.000200
      1.78349      1.78349      0.00000         0.008193      0.034855     -0.000200
      1.78349      3.56699      1.78349         0.008193      0.000200     -0.034855
      3.56699      1.78349      1.78349        -0.092171      0.000000      0.000000
      3.56699      3.56699      3.56699         0.004911      0.000000      0.000000
      2.67524      2.67524      2.67524        -0.007011      0.010953      0.010953
      2.67524      4.45873      4.45873        -0.007011     -0.010953     -0.010953
      4.45873      2.67524      4.45873        -0.006932     -0.011159      0.011159
      4.45873      4.45873      6.24223         0.221897      0.052341     -0.052341
      4.45873      4.45873      2.67524        -0.006932      0.011159     -0.011159
      4.45873      6.24223      4.45873         0.221897     -0.052341      0.052341
      6.24223      4.45873      4.45873         0.216885     -0.047477     -0.047477
      6.24223      6.24223      6.24223         0.216885      0.047477      0.047477
 -----------------------------------------------------------------------------------
    total drift:                               -0.001544      0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -119.81215849 eV

  energy  without entropy=     -119.81215849  energy(sigma->0) =     -119.81215849
 d Force =-0.5271892E-02[-0.105E-01,-0.184E-23]  d Energy =-0.5279665E-02 0.777E-05
 d Force =-0.1793782E-01[-0.359E-01, 0.119E-15]  d Ewald  =-0.1793997E-01 0.216E-05



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


    POTLOK:  cpu time      0.0100: real time      0.0105


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


 Finite differences progress:
  Degree of freedom:   1/  1
  Displacement:        1/  2
  Total:               1/  2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     7.1339720000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   3.5669860000,   3.5669860000)
 A2 = (   3.5669860000,   0.0000000000,   3.5669860000)
 A3 = (   3.5669860000,   3.5669860000,   0.0000000000)


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

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


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


The static configuration has the point symmetry C_2v.


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

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


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


The dynamic configuration has the point symmetry C_2v.


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


 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.140174366  0.140174366  0.140174366     1.000000000  0.000000000 -0.000000000
     0.140174366 -0.140174366  0.140174366     0.000000000  1.000000000  0.000000000
     0.140174366  0.140174366 -0.140174366    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.242789123  0.242789123  0.242789123

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
      MLFF:  cpu time      0.0338: real time      0.0396
    WAVPRE:  cpu time      0.0017: real time      0.0018
    FEWALD:  cpu time      0.0019: real time      0.0019
    ORTHCH:  cpu time      0.0045: real time      0.0046
     LOOP+:  cpu time      0.4739: real time      0.4881


--------------------------------------- Ionic step        3  -------------------------------------------




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


    POTLOK:  cpu time      0.0066: real time      0.0068
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.0359: real time      0.0362
       DOS:  cpu time      0.0002: real time      0.0004
    CHARGE:  cpu time      0.0045: real time      0.0046
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.0496: real time      0.0502

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.1308920E-02  (-0.2290662E+00)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9276851 magnetization 

 Broyden mixing:
  rms(total) = 0.37328E-01    rms(broyden)= 0.37292E-01
  rms(prec ) = 0.76349E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.50863284
  -Hartree energ DENC   =      -231.60196523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51906353
  PAW double counting   =      6863.49069759    -6874.73216864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.29999966
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81346726 eV

  energy without entropy =     -119.81346726  energy(sigma->0) =     -119.81346726


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




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


    POTLOK:  cpu time      0.0068: real time      0.0069
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0045: real time      0.0045
  RMM-DIIS:  cpu time      0.0151: real time      0.0152
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0045: real time      0.0045
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0341: real time      0.0347

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.1290727E-02  (-0.1738725E-02)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278080 magnetization 

 Broyden mixing:
  rms(total) = 0.19358E-01    rms(broyden)= 0.19354E-01
  rms(prec ) = 0.36334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8009
  1.8009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.50863284
  -Hartree energ DENC   =      -231.60163688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51879263
  PAW double counting   =      6863.74089256    -6874.98191801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.30078734
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81217653 eV

  energy without entropy =     -119.81217653  energy(sigma->0) =     -119.81217653


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




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


    POTLOK:  cpu time      0.0365: real time      0.0425
    SETDIJ:  cpu time      0.0020: real time      0.0020
    EDDIAG:  cpu time      0.0047: real time      0.0047
  RMM-DIIS:  cpu time      0.0112: real time      0.0403
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0002: real time      0.0011
    CHARGE:  cpu time      0.0045: real time      0.0057
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      0.0646: real time      0.1018

 eigenvalue-minimisations  :    89
 total energy-change (2. order) : 0.1236150E-03  (-0.6184360E-03)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278436 magnetization 

 Broyden mixing:
  rms(total) = 0.57814E-02    rms(broyden)= 0.57774E-02
  rms(prec ) = 0.10600E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5504
  1.1533  1.9474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.50863284
  -Hartree energ DENC   =      -231.60967072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51932647
  PAW double counting   =      6863.63260001    -6874.87384744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.30863294
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81205292 eV

  energy without entropy =     -119.81205292  energy(sigma->0) =     -119.81205292


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




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


    POTLOK:  cpu time      0.0071: real time      0.0087
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0044: real time      0.0045
  RMM-DIIS:  cpu time      0.0171: real time      0.0172
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0045: real time      0.0045
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0364: real time      0.0386

 eigenvalue-minimisations  :    93
 total energy-change (2. order) :-0.9456083E-04  (-0.1273322E-03)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278436 magnetization 

 Broyden mixing:
  rms(total) = 0.31598E-02    rms(broyden)= 0.31590E-02
  rms(prec ) = 0.51558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5776
  2.2148  0.9821  1.5360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.50863284
  -Hartree energ DENC   =      -231.61066249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51943257
  PAW double counting   =      6863.55784835    -6874.79922160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.30954985
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81214748 eV

  energy without entropy =     -119.81214748  energy(sigma->0) =     -119.81214748


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




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


    POTLOK:  cpu time      0.0067: real time      0.0069
    SETDIJ:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time      0.0044: real time      0.0045
  RMM-DIIS:  cpu time      0.0173: real time      0.0173
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0002: real time      0.0004
    CHARGE:  cpu time      0.0047: real time      0.0047
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.0363: real time      0.0369

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.9174955E-05  (-0.1236412E-04)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278449 magnetization 

 Broyden mixing:
  rms(total) = 0.14840E-02    rms(broyden)= 0.14838E-02
  rms(prec ) = 0.24249E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6161
  2.3198  1.7822  1.0119  1.3505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.50863284
  -Hartree energ DENC   =      -231.61209206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51954536
  PAW double counting   =      6863.51149303    -6874.75293591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.31092710
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81215665 eV

  energy without entropy =     -119.81215665  energy(sigma->0) =     -119.81215665


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




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


    POTLOK:  cpu time      0.0068: real time      0.0069
    SETDIJ:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time      0.0044: real time      0.0044
  RMM-DIIS:  cpu time      0.0167: real time      0.0168
    ORTHCH:  cpu time      0.0007: real time      0.0007
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0045: real time      0.0046
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.0357: real time      0.0363

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.8103862E-06  (-0.2036644E-05)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278428 magnetization 

 Broyden mixing:
  rms(total) = 0.39256E-03    rms(broyden)= 0.39244E-03
  rms(prec ) = 0.68369E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5495
  2.6499  1.8504  1.1520  1.1520  0.9431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.50863284
  -Hartree energ DENC   =      -231.61229324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51956194
  PAW double counting   =      6863.49334325    -6874.73481075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.31113551
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81215746 eV

  energy without entropy =     -119.81215746  energy(sigma->0) =     -119.81215746


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




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


    POTLOK:  cpu time      0.0068: real time      0.0069
    SETDIJ:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time      0.0044: real time      0.0045
  RMM-DIIS:  cpu time      0.0142: real time      0.0143
    ORTHCH:  cpu time      0.0006: real time      0.0006
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.0284: real time      0.0287

 eigenvalue-minimisations  :    69
 total energy-change (2. order) :-0.2877487E-06  (-0.3761636E-06)
 number of electron      63.9999998 magnetization 
 augmentation part        1.9278428 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       231.68395672
  Ewald energy   TEWEN  =     -2783.50863284
  -Hartree energ DENC   =      -231.61246786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.51957694
  PAW double counting   =      6863.48717707    -6874.72865164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        93.31130191
  atomic energy  EATOM  =      2354.03558195
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.81215775 eV

  energy without entropy =     -119.81215775  energy(sigma->0) =     -119.81215775


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -44.7181       2 -44.7310       3 -44.7178       4 -44.7178       5 -44.7178
       6 -44.7178       7 -44.7050       8 -44.7180       9 -44.7154      10 -44.7154
      11 -44.7204      12 -44.7132      13 -44.7204      14 -44.7132      15 -44.7227
      16 -44.7227



 E-fermi :  10.9976     XC(G=0): -13.0977     alpha+bet :-17.6666

 val. band max:       10.1655989295   @ k =   0.0000   0.0000   0.0000
 cond. band min:      14.6485497427   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.4829508132
 Fermi energy:        10.9976192281

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5170      2.00000
      2      -5.7089      2.00000
      3      -5.7020      2.00000
      4      -5.6873      2.00000
      5      -5.6805      2.00000
      6      -3.4274      2.00000
      7      -3.4117      2.00000
      8      -3.4115      2.00000
      9      -3.3972      2.00000
     10      -2.7787      2.00000
     11      -2.7678      2.00000
     12      -2.7555      2.00000
     13      -2.7555      2.00000
     14      -2.7431      2.00000
     15      -2.7304      2.00000
     16       3.7196      2.00000
     17       3.7348      2.00000
     18       3.7359      2.00000
     19       3.7361      2.00000
     20       3.7370      2.00000
     21       3.7519      2.00000
     22       7.2417      2.00000
     23       7.2729      2.00000
     24       7.2858      2.00000
     25       7.2865      2.00000
     26       7.2897      2.00000
     27       7.2905      2.00000
     28       7.3041      2.00000
     29       7.3339      2.00000
     30      10.1077      2.00000
     31      10.1364      2.00000
     32      10.1656      2.00000
     33      14.6485      0.00000
     34      14.6601      0.00000
     35      14.6771      0.00000
     36      14.6772      0.00000
     37      14.6920      0.00000
     38      14.7028      0.00000
     39      15.6029      0.00000
     40      15.6285      0.00000
     41      15.6537      0.00000
     42      18.4468      0.00000
     43      18.4663      0.00000
     44      18.5025      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
  9.399  12.481  -0.000  -0.000   0.000   0.000   0.000   0.000
 12.481  16.571  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -3.620  -0.000  -0.000   7.089   0.000   0.000
 -0.000  -0.000  -0.000  -3.620  -0.000   0.000   7.089   0.000
  0.000   0.000  -0.000  -0.000  -3.620   0.000   0.000   7.089
  0.000   0.000   7.089   0.000   0.000 -15.975  -0.000  -0.000
  0.000   0.000   0.000   7.089   0.000  -0.000 -15.975  -0.000
  0.000   0.000   0.000   0.000   7.089  -0.000  -0.000 -15.975
 total augmentation occupancy for first ion, spin component:           1
  8.142  -3.754   0.000   0.000  -0.031   0.000   0.000  -0.004
 -3.754   1.749  -0.000  -0.000   0.014  -0.000  -0.000   0.002
  0.000  -0.000   1.688   0.015   0.000   0.138   0.002   0.000
  0.000  -0.000   0.015   1.688  -0.000   0.002   0.138  -0.000
 -0.031   0.014   0.000  -0.000   1.688   0.000  -0.000   0.138
  0.000  -0.000   0.138   0.002   0.000   0.013   0.000   0.000
  0.000  -0.000   0.002   0.138  -0.000   0.000   0.013  -0.000
 -0.004   0.002   0.000  -0.000   0.138   0.000  -0.000   0.013


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


    CHARGE:  cpu time      0.0045: real time      0.0045
    FORLOC:  cpu time      0.0009: real time      0.0009
    FORNL :  cpu time      0.0410: real time      0.0412
    STRESS:  cpu time      0.1168: real time      0.1173
    FORCOR:  cpu time      0.0069: real time      0.0069
    FORHAR:  cpu time      0.0022: real time      0.0022
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   231.68396   231.68396   231.68396
  Ewald    -927.88837  -927.81462  -927.81462     0.00000     2.73172     0.00000
  Hartree    77.19346    77.20939    77.20939     0.00000     0.42819     0.00000
  E(xc)    -246.19860  -246.19843  -246.19843     0.00000     0.00884     0.00000
  Local     -91.96261   -92.04129   -92.04084     0.00069    -2.69012     0.00034
  n-local   -96.24329   -96.24153   -96.24154    -0.00002     0.03848    -0.00001
  augment    -7.54689    -7.54704    -7.54705    -0.00030    -0.00376    -0.00029
  Kinetic  1076.51333  1076.50750  1076.50750     0.00027    -0.31708     0.00026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.55098    15.55816    15.55816     0.00000     0.19626     0.00000
  in kB     274.49485   274.62147   274.62147     0.00000     3.46424     0.00000
  external pressure =      274.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       90.77
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  3.566986000  3.566986000    -0.140174366  0.140174366  0.140174366
     3.566986000  0.000000000  3.566986000     0.140174366 -0.140174366  0.140174366
     3.566986000  3.566986000  0.000000000     0.140174366  0.140174366 -0.140174366

  length of vectors
     5.044479978  5.044479978  5.044479978     0.242789123  0.242789123  0.242789123


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.219E+01 -.229E-05 -.147E-05   0.239E+01 0.161E-13 -.316E-13   0.498E+00 -.265E-17 -.614E-18   -.327E-03 -.583E-08 -.574E-08
   -.111E+00 -.130E-05 -.828E-07   0.171E+00 -.862E-14 -.161E-13   0.322E-01 0.121E-18 -.454E-18   0.909E-03 0.241E-08 0.243E-08
   0.350E+00 -.256E-03 0.541E+00   -.324E+00 -.161E-13 -.551E+00   -.322E-01 0.926E-04 -.257E-01   -.853E-03 -.940E-04 0.117E-03
   0.350E+00 -.541E+00 0.256E-03   -.324E+00 0.551E+00 -.170E-13   -.322E-01 0.257E-01 -.926E-04   -.853E-03 -.117E-03 0.940E-04
   0.350E+00 0.541E+00 -.255E-03   -.324E+00 -.551E+00 -.168E-13   -.322E-01 -.257E-01 0.926E-04   -.853E-03 0.117E-03 -.940E-04
   0.350E+00 0.255E-03 -.541E+00   -.324E+00 -.762E-14 0.551E+00   -.322E-01 -.926E-04 0.257E-01   -.853E-03 0.940E-04 -.117E-03
   -.110E+00 -.129E-05 -.608E-07   0.171E+00 -.679E-14 -.166E-13   0.307E-01 -.253E-18 -.125E-18   0.104E-02 -.585E-08 -.584E-08
   0.152E+00 -.132E-05 -.653E-07   -.160E+00 -.779E-14 -.140E-13   0.137E-02 -.707E-20 0.645E-20   0.141E-02 0.204E-07 0.204E-07
   0.160E+00 -.138E+00 -.138E+00   -.157E+00 0.127E+00 0.127E+00   0.455E-02 0.166E-03 0.166E-03   -.516E-05 -.161E-03 -.161E-03
   0.160E+00 0.138E+00 0.138E+00   -.157E+00 -.127E+00 -.127E+00   0.455E-02 -.166E-03 -.166E-03   -.515E-05 0.161E-03 0.161E-03
   0.164E+00 0.140E+00 -.140E+00   -.162E+00 -.130E+00 0.130E+00   0.464E-02 -.678E-04 0.678E-04   0.338E-03 0.172E-03 -.172E-03
   0.640E-01 0.935E+00 -.935E+00   -.170E+00 -.932E+00 0.932E+00   -.111E+00 -.509E-01 0.509E-01   0.357E-03 0.309E-03 -.309E-03
   0.164E+00 -.140E+00 0.140E+00   -.162E+00 0.130E+00 -.130E+00   0.464E-02 0.678E-04 -.678E-04   0.338E-03 -.172E-03 0.172E-03
   0.640E-01 -.935E+00 0.935E+00   -.170E+00 0.932E+00 -.932E+00   -.111E+00 0.509E-01 -.509E-01   0.357E-03 -.309E-03 0.309E-03
   0.398E-01 -.939E+00 -.939E+00   -.149E+00 0.942E+00 0.942E+00   -.113E+00 0.489E-01 0.489E-01   0.868E-04 -.287E-03 -.287E-03
   0.398E-01 0.939E+00 0.939E+00   -.149E+00 -.942E+00 -.942E+00   -.113E+00 -.489E-01 -.489E-01   0.868E-04 0.287E-03 0.287E-03
 -----------------------------------------------------------------------------------------------
   -.162E-02 -.114E-05 -.133E-05   -.322E-13 -.234E-13 -.200E-14   0.399E-02 -.139E-16 -.208E-16   0.118E-02 0.120E-07 0.121E-07


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.01500      0.00000     -0.00000         0.704075      0.000000     -0.000000
      0.00000      1.78349      1.78349         0.091896     -0.000000      0.000000
      1.78349      0.00000      1.78349        -0.008131     -0.000257     -0.034741
      1.78349      1.78349      3.56699        -0.008131      0.034741      0.000257
      1.78349      1.78349      0.00000        -0.008131     -0.034741     -0.000257
      1.78349      3.56699      1.78349        -0.008131      0.000257      0.034741
      3.56699      1.78349      1.78349         0.091887      0.000000      0.000000
      3.56699      3.56699      3.56699        -0.004923      0.000000      0.000000
      2.67524      2.67524      2.67524         0.006780     -0.011081     -0.011081
      2.67524      4.45873      4.45873         0.006780      0.011081      0.011081
      4.45873      2.67524      4.45873         0.006965      0.010958     -0.010958
      4.45873      4.45873      6.24223        -0.216932     -0.047509      0.047509
      4.45873      4.45873      2.67524         0.006965     -0.010958      0.010958
      4.45873      6.24223      4.45873        -0.216932      0.047509     -0.047509
      6.24223      4.45873      4.45873        -0.222018      0.052474      0.052474
      6.24223      6.24223      6.24223        -0.222018     -0.052474     -0.052474
 -----------------------------------------------------------------------------------
    total drift:                                0.003542     -0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -119.81215775 eV

  energy  without entropy=     -119.81215775  energy(sigma->0) =     -119.81215775
 d Force =-0.1734753E-04[-0.211E-01, 0.211E-01]  d Energy =-0.7398812E-06-0.166E-04
 d Force = 0.3400058E-15[-0.718E-01, 0.718E-01]  d Ewald  = 0.1818989E-11-0.182E-11



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


    POTLOK:  cpu time      0.0099: real time      0.0099


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


 Finite differences progress:
  Degree of freedom:   1/  1
  Displacement:        2/  2
  Total:               2/  2


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


 INTERNAL STRAIN TENSORS FROM DISPLACED ATOMS
 ============================================

 INTERNAL STRAIN TENSOR FOR ION    1 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000     0.00000     0.00000     0.00000   -12.92205    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000   -12.92205
  z    -0.00000    -0.00000    -0.00000   -12.92205    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    2 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000     0.00000     0.00000     0.00000   -12.92205    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000   -12.92205
  z    -0.00000    -0.00000    -0.00000   -12.92205    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    3 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000     0.00000     0.00000     0.00000   -12.92205    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000   -12.92205
  z    -0.00000    -0.00000    -0.00000   -12.92205    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    4 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000     0.00000     0.00000     0.00000   -12.92205    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000   -12.92205
  z    -0.00000    -0.00000    -0.00000   -12.92205    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    5 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000     0.00000     0.00000     0.00000   -12.92205    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000   -12.92205
  z    -0.00000    -0.00000    -0.00000   -12.92205    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    6 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000     0.00000     0.00000     0.00000   -12.92205    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000   -12.92205
  z    -0.00000    -0.00000    -0.00000   -12.92205    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    7 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000     0.00000     0.00000     0.00000   -12.92205    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000   -12.92205
  z    -0.00000    -0.00000    -0.00000   -12.92205    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    8 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000     0.00000     0.00000     0.00000   -12.92205    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000   -12.92205
  z    -0.00000    -0.00000    -0.00000   -12.92205    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    9 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000    -0.00000    12.92205     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000    12.92205
  z     0.00000     0.00000     0.00000    12.92205     0.00000    -0.00000

 INTERNAL STRAIN TENSOR FOR ION   10 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000    -0.00000    12.92205     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000    12.92205
  z     0.00000     0.00000     0.00000    12.92205     0.00000    -0.00000

 INTERNAL STRAIN TENSOR FOR ION   11 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000    -0.00000    12.92205     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000    12.92205
  z     0.00000     0.00000     0.00000    12.92205     0.00000    -0.00000

 INTERNAL STRAIN TENSOR FOR ION   12 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000    -0.00000    12.92205     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000    12.92205
  z     0.00000     0.00000     0.00000    12.92205     0.00000    -0.00000

 INTERNAL STRAIN TENSOR FOR ION   13 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000    -0.00000    12.92205     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000    12.92205
  z     0.00000     0.00000     0.00000    12.92205     0.00000    -0.00000

 INTERNAL STRAIN TENSOR FOR ION   14 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000    -0.00000    12.92205     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000    12.92205
  z     0.00000     0.00000     0.00000    12.92205     0.00000    -0.00000

 INTERNAL STRAIN TENSOR FOR ION   15 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000    -0.00000    12.92205     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000    12.92205
  z     0.00000     0.00000     0.00000    12.92205     0.00000    -0.00000

 INTERNAL STRAIN TENSOR FOR ION   16 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000    -0.00000    12.92205     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000    12.92205
  z     0.00000     0.00000     0.00000    12.92205     0.00000    -0.00000


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



 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------


   1 f  =   48.023230 THz   301.738855 2PiTHz 1601.882536 cm-1   198.608033 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.245375    0.047866   -0.000000  
      0.000000  1.783493  1.783493     0.245375    0.047866   -0.000000  
      1.783493  0.000000  1.783493     0.245375    0.047866   -0.000000  
      1.783493  1.783493  3.566986     0.245375    0.047866    0.000000  
      1.783493  1.783493  0.000000     0.245375    0.047866   -0.000000  
      1.783493  3.566986  1.783493     0.245375    0.047866    0.000000  
      3.566986  1.783493  1.783493     0.245375    0.047866   -0.000000  
      3.566986  3.566986  3.566986     0.245375    0.047866   -0.000000  
      2.675239  2.675239  2.675239    -0.245375   -0.047866    0.000000  
      2.675239  4.458732  4.458732    -0.245375   -0.047866    0.000000  
      4.458732  2.675239  4.458732    -0.245375   -0.047866    0.000000  
      4.458732  4.458732  6.242225    -0.245375   -0.047866    0.000000  
      4.458732  4.458732  2.675239    -0.245375   -0.047866    0.000000  
      4.458732  6.242225  4.458732    -0.245375   -0.047866   -0.000000  
      6.242225  4.458732  4.458732    -0.245375   -0.047866   -0.000000  
      6.242225  6.242225  6.242225    -0.245375   -0.047866    0.000000  

   2 f  =   48.023230 THz   301.738855 2PiTHz 1601.882536 cm-1   198.608033 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.014571    0.074696   -0.238135  
      0.000000  1.783493  1.783493    -0.014571    0.074696   -0.238135  
      1.783493  0.000000  1.783493    -0.014571    0.074696   -0.238135  
      1.783493  1.783493  3.566986    -0.014571    0.074696   -0.238135  
      1.783493  1.783493  0.000000    -0.014571    0.074696   -0.238135  
      1.783493  3.566986  1.783493    -0.014571    0.074696   -0.238135  
      3.566986  1.783493  1.783493    -0.014571    0.074696   -0.238135  
      3.566986  3.566986  3.566986    -0.014571    0.074696   -0.238135  
      2.675239  2.675239  2.675239     0.014571   -0.074696    0.238135  
      2.675239  4.458732  4.458732     0.014571   -0.074696    0.238135  
      4.458732  2.675239  4.458732     0.014571   -0.074696    0.238135  
      4.458732  4.458732  6.242225     0.014571   -0.074696    0.238135  
      4.458732  4.458732  2.675239     0.014571   -0.074696    0.238135  
      4.458732  6.242225  4.458732     0.014571   -0.074696    0.238135  
      6.242225  4.458732  4.458732     0.014571   -0.074696    0.238135  
      6.242225  6.242225  6.242225     0.014571   -0.074696    0.238135  

   3 f  =   48.023230 THz   301.738855 2PiTHz 1601.882536 cm-1   198.608033 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.045594   -0.233729   -0.076104  
      0.000000  1.783493  1.783493     0.045594   -0.233729   -0.076104  
      1.783493  0.000000  1.783493     0.045594   -0.233729   -0.076104  
      1.783493  1.783493  3.566986     0.045594   -0.233729   -0.076104  
      1.783493  1.783493  0.000000     0.045594   -0.233729   -0.076104  
      1.783493  3.566986  1.783493     0.045594   -0.233729   -0.076104  
      3.566986  1.783493  1.783493     0.045594   -0.233729   -0.076104  
      3.566986  3.566986  3.566986     0.045594   -0.233729   -0.076104  
      2.675239  2.675239  2.675239    -0.045594    0.233729    0.076104  
      2.675239  4.458732  4.458732    -0.045594    0.233729    0.076104  
      4.458732  2.675239  4.458732    -0.045594    0.233729    0.076104  
      4.458732  4.458732  6.242225    -0.045594    0.233729    0.076104  
      4.458732  4.458732  2.675239    -0.045594    0.233729    0.076104  
      4.458732  6.242225  4.458732    -0.045594    0.233729    0.076104  
      6.242225  4.458732  4.458732    -0.045594    0.233729    0.076104  
      6.242225  6.242225  6.242225    -0.045594    0.233729    0.076104  

   4 f  =   39.827971 THz   250.246521 2PiTHz 1328.518106 cm-1   164.715178 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.265168    0.033947   -0.096724  
      0.000000  1.783493  1.783493    -0.227283    0.002067   -0.047750  
      1.783493  0.000000  1.783493    -0.098790    0.080294    0.000818  
      1.783493  1.783493  3.566986    -0.081698    0.265986   -0.146989  
      1.783493  1.783493  0.000000     0.081698   -0.265986    0.146989  
      1.783493  3.566986  1.783493     0.098790   -0.080294   -0.000818  
      3.566986  1.783493  1.783493     0.227283   -0.002067    0.047750  
      3.566986  3.566986  3.566986     0.265168   -0.033947    0.096724  
      2.675239  2.675239  2.675239    -0.254772   -0.074839    0.001667  
      2.675239  4.458732  4.458732    -0.237679    0.110853   -0.146141  
      4.458732  2.675239  4.458732    -0.109186    0.189080   -0.097572  
      4.458732  4.458732  6.242225    -0.071302    0.157199   -0.048599  
      4.458732  4.458732  2.675239     0.071302   -0.157199    0.048599  
      4.458732  6.242225  4.458732     0.109186   -0.189080    0.097572  
      6.242225  4.458732  4.458732     0.237679   -0.110853    0.146141  
      6.242225  6.242225  6.242225     0.254772    0.074839   -0.001667  

   5 f  =   39.827971 THz   250.246521 2PiTHz 1328.518106 cm-1   164.715178 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.051667   -0.028162    0.179562  
      0.000000  1.783493  1.783493     0.071088    0.260277   -0.242869  
      1.783493  0.000000  1.783493    -0.080715    0.006701    0.131821  
      1.783493  1.783493  3.566986    -0.214707    0.080154    0.077790  
      1.783493  1.783493  0.000000     0.214707   -0.080154   -0.077790  
      1.783493  3.566986  1.783493     0.080715   -0.006701   -0.131821  
      3.566986  1.783493  1.783493    -0.071088   -0.260277    0.242869  
      3.566986  3.566986  3.566986    -0.051667    0.028162   -0.179562  
      2.675239  2.675239  2.675239     0.128374    0.079331   -0.004638  
      2.675239  4.458732  4.458732    -0.005618    0.152784   -0.058670  
      4.458732  2.675239  4.458732    -0.157422   -0.100792    0.316021  
      4.458732  4.458732  6.242225    -0.138000    0.187647   -0.106410  
      4.458732  4.458732  2.675239     0.138000   -0.187647    0.106410  
      4.458732  6.242225  4.458732     0.157422    0.100792   -0.316021  
      6.242225  4.458732  4.458732     0.005618   -0.152784    0.058670  
      6.242225  6.242225  6.242225    -0.128374   -0.079331    0.004638  

   6 f  =   39.827971 THz   250.246521 2PiTHz 1328.518106 cm-1   164.715178 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.073411   -0.002742    0.081512  
      0.000000  1.783493  1.783493    -0.154593   -0.195966   -0.190267  
      1.783493  0.000000  1.783493     0.277478    0.023742   -0.022097  
      1.783493  1.783493  3.566986    -0.187525   -0.095508   -0.130852  
      1.783493  1.783493  0.000000     0.187525    0.095508    0.130852  
      1.783493  3.566986  1.783493    -0.277478   -0.023742    0.022097  
      3.566986  1.783493  1.783493     0.154593    0.195966    0.190267  
      3.566986  3.566986  3.566986    -0.073411    0.002742   -0.081512  
      2.675239  2.675239  2.675239     0.191911   -0.039729    0.000000  
      2.675239  4.458732  4.458732    -0.273093   -0.158978   -0.108755  
      4.458732  2.675239  4.458732     0.158978    0.060729    0.059416  
      4.458732  4.458732  6.242225    -0.069026   -0.132495   -0.212364  
      4.458732  4.458732  2.675239     0.069026    0.132495    0.212364  
      4.458732  6.242225  4.458732    -0.158978   -0.060729   -0.059416  
      6.242225  4.458732  4.458732     0.273093    0.158978    0.108755  
      6.242225  6.242225  6.242225    -0.191911    0.039729    0.000000  

   7 f  =   39.827971 THz   250.246521 2PiTHz 1328.518106 cm-1   164.715178 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.085948    0.144321   -0.248973  
      0.000000  1.783493  1.783493    -0.021895   -0.068809   -0.055058  
      1.783493  0.000000  1.783493    -0.180164    0.174498   -0.061692  
      1.783493  1.783493  3.566986    -0.199379   -0.147641    0.152602  
      1.783493  1.783493  0.000000     0.199379    0.147641   -0.152602  
      1.783493  3.566986  1.783493     0.180164   -0.174498    0.061692  
      3.566986  1.783493  1.783493     0.021895    0.068809    0.055058  
      3.566986  3.566986  3.566986    -0.085948   -0.144321    0.248973  
      2.675239  2.675239  2.675239     0.041634    0.198825   -0.259163  
      2.675239  4.458732  4.458732     0.022419   -0.123313   -0.044868  
      4.458732  2.675239  4.458732    -0.135849    0.119994   -0.051502  
      4.458732  4.458732  6.242225    -0.243693   -0.093137    0.142413  
      4.458732  4.458732  2.675239     0.243693    0.093137   -0.142413  
      4.458732  6.242225  4.458732     0.135849   -0.119994    0.051502  
      6.242225  4.458732  4.458732    -0.022419    0.123313    0.044868  
      6.242225  6.242225  6.242225    -0.041634   -0.198825    0.259163  

   8 f  =   39.827971 THz   250.246521 2PiTHz 1328.518106 cm-1   164.715178 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.134475    0.089103    0.079609  
      0.000000  1.783493  1.783493     0.119861   -0.120620    0.059766  
      1.783493  0.000000  1.783493     0.200229    0.170399    0.037336  
      1.783493  1.783493  3.566986    -0.029337    0.171811    0.290260  
      1.783493  1.783493  0.000000     0.029337   -0.171811   -0.290260  
      1.783493  3.566986  1.783493    -0.200229   -0.170399   -0.037336  
      3.566986  1.783493  1.783493    -0.119861    0.120620   -0.059766  
      3.566986  3.566986  3.566986     0.134475   -0.089103   -0.079609  
      2.675239  2.675239  2.675239     0.107477   -0.016464   -0.056774  
      2.675239  4.458732  4.458732    -0.122090   -0.015052    0.196150  
      4.458732  2.675239  4.458732    -0.041722    0.275966    0.173720  
      4.458732  4.458732  6.242225     0.212614    0.066243    0.153876  
      4.458732  4.458732  2.675239    -0.212614   -0.066243   -0.153876  
      4.458732  6.242225  4.458732     0.041722   -0.275966   -0.173720  
      6.242225  4.458732  4.458732     0.122090    0.015052   -0.196150  
      6.242225  6.242225  6.242225    -0.107477    0.016464    0.056774  

   9 f  =   39.827971 THz   250.246521 2PiTHz 1328.518106 cm-1   164.715178 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.158896    0.180776    0.184701  
      0.000000  1.783493  1.783493    -0.021491    0.163982    0.098055  
      1.783493  0.000000  1.783493     0.020719    0.000464   -0.303783  
      1.783493  1.783493  3.566986    -0.082720   -0.144887   -0.021027  
      1.783493  1.783493  0.000000     0.082720    0.144887    0.021027  
      1.783493  3.566986  1.783493    -0.020719   -0.000464    0.303783  
      3.566986  1.783493  1.783493     0.021491   -0.163982   -0.098055  
      3.566986  3.566986  3.566986     0.158896   -0.180776   -0.184701  
      2.675239  2.675239  2.675239    -0.038474    0.245054   -0.000000  
      2.675239  4.458732  4.458732    -0.141913    0.099703    0.282756  
      4.458732  2.675239  4.458732    -0.099703   -0.063815   -0.119082  
      4.458732  4.458732  6.242225     0.037702   -0.080609   -0.205728  
      4.458732  4.458732  2.675239    -0.037702    0.080609    0.205728  
      4.458732  6.242225  4.458732     0.099703    0.063815    0.119082  
      6.242225  4.458732  4.458732     0.141913   -0.099703   -0.282756  
      6.242225  6.242225  6.242225     0.038474   -0.245054   -0.000000  

  10 f  =   39.827971 THz   250.246521 2PiTHz 1328.518106 cm-1   164.715178 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.179641   -0.280472   -0.072308  
      0.000000  1.783493  1.783493     0.114171   -0.052261   -0.229832  
      1.783493  0.000000  1.783493    -0.020047   -0.023432   -0.226500  
      1.783493  1.783493  3.566986     0.050640   -0.046859    0.090739  
      1.783493  1.783493  0.000000    -0.050640    0.046859   -0.090739  
      1.783493  3.566986  1.783493     0.020047    0.023432    0.226500  
      3.566986  1.783493  1.783493    -0.114171    0.052261    0.229832  
      3.566986  3.566986  3.566986     0.179641    0.280472    0.072308  
      2.675239  2.675239  2.675239    -0.068078   -0.154653   -0.309690  
      2.675239  4.458732  4.458732     0.002609   -0.178080    0.007550  
      4.458732  2.675239  4.458732    -0.131610   -0.149251    0.010881  
      4.458732  4.458732  6.242225     0.162203    0.078960   -0.146643  
      4.458732  4.458732  2.675239    -0.162203   -0.078960    0.146643  
      4.458732  6.242225  4.458732     0.131610    0.149251   -0.010881  
      6.242225  4.458732  4.458732    -0.002609    0.178080   -0.007550  
      6.242225  6.242225  6.242225     0.068078    0.154653    0.309690  

  11 f  =   39.827971 THz   250.246521 2PiTHz 1328.518106 cm-1   164.715178 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.072833    0.156848   -0.103714  
      0.000000  1.783493  1.783493     0.240236   -0.107753   -0.012585  
      1.783493  0.000000  1.783493     0.004039   -0.315558    0.003764  
      1.783493  1.783493  3.566986    -0.169433    0.076597   -0.075322  
      1.783493  1.783493  0.000000     0.169433   -0.076597    0.075322  
      1.783493  3.566986  1.783493    -0.004039    0.315558   -0.003764  
      3.566986  1.783493  1.783493    -0.240236    0.107753    0.012585  
      3.566986  3.566986  3.566986     0.072833   -0.156848    0.103714  
      2.675239  2.675239  2.675239     0.170438   -0.171530   -0.018606  
      2.675239  4.458732  4.458732    -0.003035    0.220625   -0.097692  
      4.458732  2.675239  4.458732    -0.239231    0.012820   -0.081343  
      4.458732  4.458732  6.242225     0.073837   -0.251781    0.009786  
      4.458732  4.458732  2.675239    -0.073837    0.251781   -0.009786  
      4.458732  6.242225  4.458732     0.239231   -0.012820    0.081343  
      6.242225  4.458732  4.458732     0.003035   -0.220625    0.097692  
      6.242225  6.242225  6.242225    -0.170438    0.171530    0.018606  

  12 f  =   39.405325 THz   247.590956 2PiTHz 1314.420143 cm-1   162.967254 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.115856   -0.236568   -0.118068  
      0.000000  1.783493  1.783493    -0.002499    0.118068    0.236568  
      1.783493  0.000000  1.783493     0.118068   -0.002499   -0.115856  
      1.783493  1.783493  3.566986    -0.236568    0.115856    0.002499  
      1.783493  1.783493  0.000000     0.236568   -0.115856   -0.002499  
      1.783493  3.566986  1.783493    -0.118068    0.002499    0.115856  
      3.566986  1.783493  1.783493     0.002499   -0.118068   -0.236568  
      3.566986  3.566986  3.566986    -0.115856    0.236568    0.118068  
      2.675239  2.675239  2.675239     0.233996   -0.118427    0.000073  
      2.675239  4.458732  4.458732    -0.120640   -0.000073    0.118427  
      4.458732  2.675239  4.458732    -0.000073   -0.120640   -0.233996  
      4.458732  4.458732  6.242225    -0.118427    0.233996    0.120640  
      4.458732  4.458732  2.675239     0.118427   -0.233996   -0.120640  
      4.458732  6.242225  4.458732     0.000073    0.120640    0.233996  
      6.242225  4.458732  4.458732     0.120640    0.000073   -0.118427  
      6.242225  6.242225  6.242225    -0.233996    0.118427   -0.000073  

  13 f  =   39.405325 THz   247.590956 2PiTHz 1314.420143 cm-1   162.967254 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.214121   -0.009361   -0.190669  
      0.000000  1.783493  1.783493    -0.032301    0.190669    0.009361  
      1.783493  0.000000  1.783493     0.190669   -0.032301    0.214121  
      1.783493  1.783493  3.566986    -0.009361   -0.214121    0.032301  
      1.783493  1.783493  0.000000     0.009361    0.214121   -0.032301  
      1.783493  3.566986  1.783493    -0.190669    0.032301   -0.214121  
      3.566986  1.783493  1.783493     0.032301   -0.190669   -0.009361  
      3.566986  3.566986  3.566986     0.214121    0.009361    0.190669  
      2.675239  2.675239  2.675239    -0.023196    0.181564    0.000256  
      2.675239  4.458732  4.458732    -0.223226   -0.000256   -0.181564  
      4.458732  2.675239  4.458732    -0.000256   -0.223226    0.023196  
      4.458732  4.458732  6.242225     0.181564   -0.023196    0.223226  
      4.458732  4.458732  2.675239    -0.181564    0.023196   -0.223226  
      4.458732  6.242225  4.458732     0.000256    0.223226   -0.023196  
      6.242225  4.458732  4.458732     0.223226    0.000256    0.181564  
      6.242225  6.242225  6.242225     0.023196   -0.181564   -0.000256  

  14 f  =   39.405325 THz   247.590956 2PiTHz 1314.420143 cm-1   162.967254 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.057235    0.080419   -0.110216  
      0.000000  1.783493  1.783493     0.247876    0.110216   -0.080419  
      1.783493  0.000000  1.783493     0.110216    0.247876   -0.057235  
      1.783493  1.783493  3.566986     0.080419    0.057235   -0.247876  
      1.783493  1.783493  0.000000    -0.080419   -0.057235    0.247876  
      1.783493  3.566986  1.783493    -0.110216   -0.247876    0.057235  
      3.566986  1.783493  1.783493    -0.247876   -0.110216    0.080419  
      3.566986  3.566986  3.566986    -0.057235   -0.080419    0.110216  
      2.675239  2.675239  2.675239     0.167454    0.190638    0.000003  
      2.675239  4.458732  4.458732     0.137657   -0.000003   -0.190638  
      4.458732  2.675239  4.458732    -0.000003    0.137657   -0.167454  
      4.458732  4.458732  6.242225     0.190638    0.167454   -0.137657  
      4.458732  4.458732  2.675239    -0.190638   -0.167454    0.137657  
      4.458732  6.242225  4.458732     0.000003   -0.137657    0.167454  
      6.242225  4.458732  4.458732    -0.137657    0.000003    0.190638  
      6.242225  6.242225  6.242225    -0.167454   -0.190638   -0.000003  

  15 f  =   39.405325 THz   247.590956 2PiTHz 1314.420143 cm-1   162.967254 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.144178   -0.144271    0.144537  
      0.000000  1.783493  1.783493     0.144364   -0.144537    0.144271  
      1.783493  0.000000  1.783493    -0.144537    0.144364    0.144178  
      1.783493  1.783493  3.566986    -0.144271   -0.144178   -0.144364  
      1.783493  1.783493  0.000000     0.144271    0.144178    0.144364  
      1.783493  3.566986  1.783493     0.144537   -0.144364   -0.144178  
      3.566986  1.783493  1.783493    -0.144364    0.144537   -0.144271  
      3.566986  3.566986  3.566986     0.144178    0.144271   -0.144537  
      2.675239  2.675239  2.675239    -0.000040   -0.000133    0.288675  
      2.675239  4.458732  4.458732     0.000227   -0.288675    0.000133  
      4.458732  2.675239  4.458732    -0.288675    0.000227    0.000040  
      4.458732  4.458732  6.242225    -0.000133   -0.000040   -0.000227  
      4.458732  4.458732  2.675239     0.000133    0.000040    0.000227  
      4.458732  6.242225  4.458732     0.288675   -0.000227   -0.000040  
      6.242225  4.458732  4.458732    -0.000227    0.288675   -0.000133  
      6.242225  6.242225  6.242225     0.000040    0.000133   -0.288675  

  16 f  =   35.237646 THz   221.404659 2PiTHz 1175.401347 cm-1   145.731128 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.342864   -0.024095    0.076079  
      0.000000  1.783493  1.783493     0.342864    0.024095   -0.076079  
      1.783493  0.000000  1.783493    -0.342864   -0.024095   -0.076079  
      1.783493  1.783493  3.566986    -0.342864    0.024095    0.076079  
      1.783493  1.783493  0.000000    -0.342864    0.024095    0.076079  
      1.783493  3.566986  1.783493    -0.342864   -0.024095   -0.076079  
      3.566986  1.783493  1.783493     0.342864    0.024095   -0.076079  
      3.566986  3.566986  3.566986     0.342864   -0.024095    0.076079  
      2.675239  2.675239  2.675239    -0.022716   -0.023580   -0.001938  
      2.675239  4.458732  4.458732    -0.022716    0.023580    0.001938  
      4.458732  2.675239  4.458732     0.022716   -0.023580    0.001938  
      4.458732  4.458732  6.242225     0.022716    0.023580   -0.001938  
      4.458732  4.458732  2.675239     0.022716    0.023580   -0.001938  
      4.458732  6.242225  4.458732     0.022716   -0.023580    0.001938  
      6.242225  4.458732  4.458732    -0.022716    0.023580    0.001938  
      6.242225  6.242225  6.242225    -0.022716   -0.023580   -0.001938  

  17 f  =   35.237646 THz   221.404659 2PiTHz 1175.401347 cm-1   145.731128 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.061293    0.165482   -0.276605  
      0.000000  1.783493  1.783493     0.061293   -0.165482    0.276605  
      1.783493  0.000000  1.783493    -0.061293    0.165482    0.276605  
      1.783493  1.783493  3.566986    -0.061293   -0.165482   -0.276605  
      1.783493  1.783493  0.000000    -0.061293   -0.165482   -0.276605  
      1.783493  3.566986  1.783493    -0.061293    0.165482    0.276605  
      3.566986  1.783493  1.783493     0.061293   -0.165482    0.276605  
      3.566986  3.566986  3.566986     0.061293    0.165482   -0.276605  
      2.675239  2.675239  2.675239    -0.049815   -0.121648   -0.008267  
      2.675239  4.458732  4.458732    -0.049815    0.121648    0.008267  
      4.458732  2.675239  4.458732     0.049815   -0.121648    0.008267  
      4.458732  4.458732  6.242225     0.049815    0.121648   -0.008267  
      4.458732  4.458732  2.675239     0.049815    0.121648   -0.008267  
      4.458732  6.242225  4.458732     0.049815   -0.121648    0.008267  
      6.242225  4.458732  4.458732    -0.049815    0.121648    0.008267  
      6.242225  6.242225  6.242225    -0.049815   -0.121648   -0.008267  

  18 f  =   35.237646 THz   221.404659 2PiTHz 1175.401347 cm-1   145.731128 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.010876   -0.263917   -0.158051  
      0.000000  1.783493  1.783493     0.010876    0.263917    0.158051  
      1.783493  0.000000  1.783493    -0.010876   -0.263917    0.158051  
      1.783493  1.783493  3.566986    -0.010876    0.263917   -0.158051  
      1.783493  1.783493  0.000000    -0.010876    0.263917   -0.158051  
      1.783493  3.566986  1.783493    -0.010876   -0.263917    0.158051  
      3.566986  1.783493  1.783493     0.010876    0.263917    0.158051  
      3.566986  3.566986  3.566986     0.010876   -0.263917   -0.158051  
      2.675239  2.675239  2.675239    -0.158774    0.070973   -0.001665  
      2.675239  4.458732  4.458732    -0.158774   -0.070973    0.001665  
      4.458732  2.675239  4.458732     0.158774    0.070973    0.001665  
      4.458732  4.458732  6.242225     0.158774   -0.070973   -0.001665  
      4.458732  4.458732  2.675239     0.158774   -0.070973   -0.001665  
      4.458732  6.242225  4.458732     0.158774    0.070973    0.001665  
      6.242225  4.458732  4.458732    -0.158774   -0.070973    0.001665  
      6.242225  6.242225  6.242225    -0.158774    0.070973   -0.001665  

  19 f  =   35.237646 THz   221.404659 2PiTHz 1175.401347 cm-1   145.731128 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.047053    0.051081    0.116633  
      0.000000  1.783493  1.783493    -0.047053   -0.051081   -0.116633  
      1.783493  0.000000  1.783493     0.047053    0.051081   -0.116633  
      1.783493  1.783493  3.566986     0.047053   -0.051081    0.116633  
      1.783493  1.783493  0.000000     0.047053   -0.051081    0.116633  
      1.783493  3.566986  1.783493     0.047053    0.051081   -0.116633  
      3.566986  1.783493  1.783493    -0.047053   -0.051081   -0.116633  
      3.566986  3.566986  3.566986    -0.047053    0.051081    0.116633  
      2.675239  2.675239  2.675239    -0.249222   -0.104936   -0.182894  
      2.675239  4.458732  4.458732    -0.249222    0.104936    0.182894  
      4.458732  2.675239  4.458732     0.249222   -0.104936    0.182894  
      4.458732  4.458732  6.242225     0.249222    0.104936   -0.182894  
      4.458732  4.458732  2.675239     0.249222    0.104936   -0.182894  
      4.458732  6.242225  4.458732     0.249222   -0.104936    0.182894  
      6.242225  4.458732  4.458732    -0.249222    0.104936    0.182894  
      6.242225  6.242225  6.242225    -0.249222   -0.104936   -0.182894  

  20 f  =   35.237646 THz   221.404659 2PiTHz 1175.401347 cm-1   145.731128 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.024494    0.033960    0.062572  
      0.000000  1.783493  1.783493    -0.024494   -0.033960   -0.062572  
      1.783493  0.000000  1.783493     0.024494    0.033960   -0.062572  
      1.783493  1.783493  3.566986     0.024494   -0.033960    0.062572  
      1.783493  1.783493  0.000000     0.024494   -0.033960    0.062572  
      1.783493  3.566986  1.783493     0.024494    0.033960   -0.062572  
      3.566986  1.783493  1.783493    -0.024494   -0.033960   -0.062572  
      3.566986  3.566986  3.566986    -0.024494    0.033960    0.062572  
      2.675239  2.675239  2.675239    -0.153196   -0.066241    0.302448  
      2.675239  4.458732  4.458732    -0.153196    0.066241   -0.302448  
      4.458732  2.675239  4.458732     0.153196   -0.066241   -0.302448  
      4.458732  4.458732  6.242225     0.153196    0.066241    0.302448  
      4.458732  4.458732  2.675239     0.153196    0.066241    0.302448  
      4.458732  6.242225  4.458732     0.153196   -0.066241   -0.302448  
      6.242225  4.458732  4.458732    -0.153196    0.066241   -0.302448  
      6.242225  6.242225  6.242225    -0.153196   -0.066241    0.302448  

  21 f  =   35.237646 THz   221.404659 2PiTHz 1175.401347 cm-1   145.731128 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.027484    0.153688   -0.014241  
      0.000000  1.783493  1.783493     0.027484   -0.153688    0.014241  
      1.783493  0.000000  1.783493    -0.027484    0.153688    0.014241  
      1.783493  1.783493  3.566986    -0.027484   -0.153688   -0.014241  
      1.783493  1.783493  0.000000    -0.027484   -0.153688   -0.014241  
      1.783493  3.566986  1.783493    -0.027484    0.153688    0.014241  
      3.566986  1.783493  1.783493     0.027484   -0.153688    0.014241  
      3.566986  3.566986  3.566986     0.027484    0.153688   -0.014241  
      2.675239  2.675239  2.675239    -0.105890    0.298679   -0.000305  
      2.675239  4.458732  4.458732    -0.105890   -0.298679    0.000305  
      4.458732  2.675239  4.458732     0.105890    0.298679    0.000305  
      4.458732  4.458732  6.242225     0.105890   -0.298679   -0.000305  
      4.458732  4.458732  2.675239     0.105890   -0.298679   -0.000305  
      4.458732  6.242225  4.458732     0.105890    0.298679    0.000305  
      6.242225  4.458732  4.458732    -0.105890   -0.298679    0.000305  
      6.242225  6.242225  6.242225    -0.105890    0.298679   -0.000305  

  22 f  =   32.075303 THz   201.535070 2PiTHz 1069.916931 cm-1   132.652733 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.258550   -0.218896    0.073730  
      0.000000  1.783493  1.783493    -0.258550   -0.035131    0.032221  
      1.783493  0.000000  1.783493     0.050278    0.218896   -0.032221  
      1.783493  1.783493  3.566986    -0.050278    0.035131   -0.073730  
      1.783493  1.783493  0.000000    -0.050278    0.035131   -0.073730  
      1.783493  3.566986  1.783493     0.050278    0.218896   -0.032221  
      3.566986  1.783493  1.783493    -0.258550   -0.035131    0.032221  
      3.566986  3.566986  3.566986     0.258550   -0.218896    0.073730  
      2.675239  2.675239  2.675239     0.071128   -0.157111   -0.027400  
      2.675239  4.458732  4.458732    -0.071128    0.051161    0.281428  
      4.458732  2.675239  4.458732    -0.112637    0.157111   -0.281428  
      4.458732  4.458732  6.242225     0.112637   -0.051161    0.027400  
      4.458732  4.458732  2.675239     0.112637   -0.051161    0.027400  
      4.458732  6.242225  4.458732    -0.112637    0.157111   -0.281428  
      6.242225  4.458732  4.458732    -0.071128    0.051161    0.281428  
      6.242225  6.242225  6.242225     0.071128   -0.157111   -0.027400  

  23 f  =   32.075303 THz   201.535070 2PiTHz 1069.916931 cm-1   132.652733 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.074342    0.103242    0.202634  
      0.000000  1.783493  1.783493    -0.074342    0.061698    0.081807  
      1.783493  0.000000  1.783493    -0.239280   -0.103242   -0.081807  
      1.783493  1.783493  3.566986     0.239280   -0.061698   -0.202634  
      1.783493  1.783493  0.000000     0.239280   -0.061698   -0.202634  
      1.783493  3.566986  1.783493    -0.239280   -0.103242   -0.081807  
      3.566986  1.783493  1.783493    -0.074342    0.061698    0.081807  
      3.566986  3.566986  3.566986     0.074342    0.103242    0.202634  
      2.675239  2.675239  2.675239    -0.081185   -0.299032   -0.000001  
      2.675239  4.458732  4.458732     0.081185    0.014590   -0.164939  
      4.458732  2.675239  4.458732    -0.039642    0.299032    0.164939  
      4.458732  4.458732  6.242225     0.039642   -0.014590    0.000001  
      4.458732  4.458732  2.675239     0.039642   -0.014590    0.000001  
      4.458732  6.242225  4.458732    -0.039642    0.299032    0.164939  
      6.242225  4.458732  4.458732     0.081185    0.014590   -0.164939  
      6.242225  6.242225  6.242225    -0.081185   -0.299032   -0.000001  

  24 f  =   32.075303 THz   201.535070 2PiTHz 1069.916931 cm-1   132.652733 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.157544   -0.193821    0.007546  
      0.000000  1.783493  1.783493     0.157544   -0.181217    0.001560  
      1.783493  0.000000  1.783493    -0.172378    0.193821   -0.001560  
      1.783493  1.783493  3.566986     0.172378    0.181217   -0.007546  
      1.783493  1.783493  0.000000     0.172378    0.181217   -0.007546  
      1.783493  3.566986  1.783493    -0.172378    0.193821   -0.001560  
      3.566986  1.783493  1.783493     0.157544   -0.181217    0.001560  
      3.566986  3.566986  3.566986    -0.157544   -0.193821    0.007546  
      2.675239  2.675239  2.675239     0.003309   -0.011970    0.352480  
      2.675239  4.458732  4.458732    -0.003309    0.002864    0.022558  
      4.458732  2.675239  4.458732    -0.009295    0.011970   -0.022558  
      4.458732  4.458732  6.242225     0.009295   -0.002864   -0.352480  
      4.458732  4.458732  2.675239     0.009295   -0.002864   -0.352480  
      4.458732  6.242225  4.458732    -0.009295    0.011970   -0.022558  
      6.242225  4.458732  4.458732    -0.003309    0.002864    0.022558  
      6.242225  6.242225  6.242225     0.003309   -0.011970    0.352480  

  25 f  =   32.075303 THz   201.535070 2PiTHz 1069.916931 cm-1   132.652733 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.157348   -0.069867    0.251632  
      0.000000  1.783493  1.783493     0.157348    0.067657    0.032289  
      1.783493  0.000000  1.783493     0.162547    0.069867   -0.032289  
      1.783493  1.783493  3.566986    -0.162547   -0.067657   -0.251632  
      1.783493  1.783493  0.000000    -0.162547   -0.067657   -0.251632  
      1.783493  3.566986  1.783493     0.162547    0.069867   -0.032289  
      3.566986  1.783493  1.783493     0.157348    0.067657    0.032289  
      3.566986  3.566986  3.566986    -0.157348   -0.069867    0.251632  
      2.675239  2.675239  2.675239    -0.040909    0.017987   -0.001495  
      2.675239  4.458732  4.458732     0.040909   -0.301908    0.003704  
      4.458732  2.675239  4.458732    -0.178434   -0.017987   -0.003704  
      4.458732  4.458732  6.242225     0.178434    0.301908    0.001495  
      4.458732  4.458732  2.675239     0.178434    0.301908    0.001495  
      4.458732  6.242225  4.458732    -0.178434   -0.017987   -0.003704  
      6.242225  4.458732  4.458732     0.040909   -0.301908    0.003704  
      6.242225  6.242225  6.242225    -0.040909    0.017987   -0.001495  

  26 f  =   32.075303 THz   201.535070 2PiTHz 1069.916931 cm-1   132.652733 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.052771   -0.150824   -0.108173  
      0.000000  1.783493  1.783493     0.052771    0.277212    0.069856  
      1.783493  0.000000  1.783493    -0.077715    0.150824   -0.069856  
      1.783493  1.783493  3.566986     0.077715   -0.277212    0.108173  
      1.783493  1.783493  0.000000     0.077715   -0.277212    0.108173  
      1.783493  3.566986  1.783493    -0.077715    0.150824   -0.069856  
      3.566986  1.783493  1.783493     0.052771    0.277212    0.069856  
      3.566986  3.566986  3.566986    -0.052771   -0.150824   -0.108173  
      2.675239  2.675239  2.675239     0.303032    0.006686    0.002049  
      2.675239  4.458732  4.458732    -0.303032    0.031630   -0.128437  
      4.458732  2.675239  4.458732    -0.125003   -0.006686    0.128437  
      4.458732  4.458732  6.242225     0.125003   -0.031630   -0.002049  
      4.458732  4.458732  2.675239     0.125003   -0.031630   -0.002049  
      4.458732  6.242225  4.458732    -0.125003   -0.006686    0.128437  
      6.242225  4.458732  4.458732    -0.303032    0.031630   -0.128437  
      6.242225  6.242225  6.242225     0.303032    0.006686    0.002049  

  27 f  =   32.075303 THz   201.535070 2PiTHz 1069.916931 cm-1   132.652733 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.016182    0.035067   -0.058537  
      0.000000  1.783493  1.783493     0.016182   -0.075468    0.333683  
      1.783493  0.000000  1.783493     0.055155   -0.035067   -0.333683  
      1.783493  1.783493  3.566986    -0.055155    0.075468    0.058537  
      1.783493  1.783493  0.000000    -0.055155    0.075468    0.058537  
      1.783493  3.566986  1.783493     0.055155   -0.035067   -0.333683  
      3.566986  1.783493  1.783493     0.016182   -0.075468    0.333683  
      3.566986  3.566986  3.566986    -0.016182    0.035067   -0.058537  
      2.675239  2.675239  2.675239     0.140842   -0.101905    0.000714  
      2.675239  4.458732  4.458732    -0.140842   -0.173242    0.039686  
      4.458732  2.675239  4.458732     0.251377    0.101905   -0.039686  
      4.458732  4.458732  6.242225    -0.251377    0.173242   -0.000714  
      4.458732  4.458732  2.675239    -0.251377    0.173242   -0.000714  
      4.458732  6.242225  4.458732     0.251377    0.101905   -0.039686  
      6.242225  4.458732  4.458732    -0.140842   -0.173242    0.039686  
      6.242225  6.242225  6.242225     0.140842   -0.101905    0.000714  

  28 f  =   27.328327 THz   171.708943 2PiTHz  911.574869 cm-1   113.020829 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.085710    0.135728   -0.209316  
      0.000000  1.783493  1.783493    -0.117269    0.209316   -0.135728  
      1.783493  0.000000  1.783493     0.209316   -0.117269    0.085710  
      1.783493  1.783493  3.566986     0.135728   -0.085710    0.117269  
      1.783493  1.783493  0.000000    -0.135728    0.085710   -0.117269  
      1.783493  3.566986  1.783493    -0.209316    0.117269   -0.085710  
      3.566986  1.783493  1.783493     0.117269   -0.209316    0.135728  
      3.566986  3.566986  3.566986     0.085710   -0.135728    0.209316  
      2.675239  2.675239  2.675239     0.064696   -0.156742    0.188301  
      2.675239  4.458732  4.458732     0.138284   -0.188301    0.156742  
      4.458732  2.675239  4.458732    -0.188301    0.138284   -0.064696  
      4.458732  4.458732  6.242225    -0.156742    0.064696   -0.138284  
      4.458732  4.458732  2.675239     0.156742   -0.064696    0.138284  
      4.458732  6.242225  4.458732     0.188301   -0.138284    0.064696  
      6.242225  4.458732  4.458732    -0.138284    0.188301   -0.156742  
      6.242225  6.242225  6.242225    -0.064696    0.156742   -0.188301  

  29 f  =   27.328327 THz   171.708943 2PiTHz  911.574869 cm-1   113.020829 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.268955    0.010403    0.099790  
      0.000000  1.783493  1.783493     0.030500   -0.099790   -0.010403  
      1.783493  0.000000  1.783493    -0.099790    0.030500    0.268955  
      1.783493  1.783493  3.566986     0.010403   -0.268955   -0.030500  
      1.783493  1.783493  0.000000    -0.010403    0.268955    0.030500  
      1.783493  3.566986  1.783493     0.099790   -0.030500   -0.268955  
      3.566986  1.783493  1.783493    -0.030500    0.099790    0.010403  
      3.566986  3.566986  3.566986     0.268955   -0.010403   -0.099790  
      2.675239  2.675239  2.675239     0.174324   -0.105035   -0.194421  
      2.675239  4.458732  4.458732     0.064131    0.194421    0.105035  
      4.458732  2.675239  4.458732     0.194421    0.064131   -0.174324  
      4.458732  4.458732  6.242225    -0.105035    0.174324   -0.064131  
      4.458732  4.458732  2.675239     0.105035   -0.174324    0.064131  
      4.458732  6.242225  4.458732    -0.194421   -0.064131    0.174324  
      6.242225  4.458732  4.458732    -0.064131   -0.194421   -0.105035  
      6.242225  6.242225  6.242225    -0.174324    0.105035    0.194421  

  30 f  =   27.328327 THz   171.708943 2PiTHz  911.574869 cm-1   113.020829 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.025145   -0.179449    0.019366  
      0.000000  1.783493  1.783493    -0.223884   -0.019366    0.179449  
      1.783493  0.000000  1.783493    -0.019366   -0.223884    0.025145  
      1.783493  1.783493  3.566986    -0.179449   -0.025145    0.223884  
      1.783493  1.783493  0.000000     0.179449    0.025145   -0.223884  
      1.783493  3.566986  1.783493     0.019366    0.223884   -0.025145  
      3.566986  1.783493  1.783493     0.223884    0.019366   -0.179449  
      3.566986  3.566986  3.566986     0.025145    0.179449   -0.019366  
      2.675239  2.675239  2.675239     0.044473    0.198777   -0.000038  
      2.675239  4.458732  4.458732     0.204556    0.000038   -0.198777  
      4.458732  2.675239  4.458732     0.000038    0.204556   -0.044473  
      4.458732  4.458732  6.242225     0.198777    0.044473   -0.204556  
      4.458732  4.458732  2.675239    -0.198777   -0.044473    0.204556  
      4.458732  6.242225  4.458732    -0.000038   -0.204556    0.044473  
      6.242225  4.458732  4.458732    -0.204556   -0.000038    0.198777  
      6.242225  6.242225  6.242225    -0.044473   -0.198777    0.000038  

  31 f  =   27.328327 THz   171.708943 2PiTHz  911.574869 cm-1   113.020829 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.054936   -0.180558   -0.170843  
      0.000000  1.783493  1.783493     0.136114    0.170843    0.180558  
      1.783493  0.000000  1.783493     0.170843    0.136114    0.054936  
      1.783493  1.783493  3.566986    -0.180558   -0.054936   -0.136114  
      1.783493  1.783493  0.000000     0.180558    0.054936    0.136114  
      1.783493  3.566986  1.783493    -0.170843   -0.136114   -0.054936  
      3.566986  1.783493  1.783493    -0.136114   -0.170843   -0.180558  
      3.566986  3.566986  3.566986     0.054936    0.180558    0.170843  
      2.675239  2.675239  2.675239    -0.216289   -0.090668   -0.100382  
      2.675239  4.458732  4.458732     0.135111    0.100382    0.090668  
      4.458732  2.675239  4.458732     0.100382    0.135111    0.216289  
      4.458732  4.458732  6.242225    -0.090668   -0.216289   -0.135111  
      4.458732  4.458732  2.675239     0.090668    0.216289    0.135111  
      4.458732  6.242225  4.458732    -0.100382   -0.135111   -0.216289  
      6.242225  4.458732  4.458732    -0.135111   -0.100382   -0.090668  
      6.242225  6.242225  6.242225     0.216289    0.090668    0.100382  

  32 f  =   19.156284 THz   120.362484 2PiTHz  638.984866 cm-1    79.223991 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.041280    0.200416   -0.121565  
      0.000000  1.783493  1.783493    -0.041280    0.031105   -0.023636  
      1.783493  0.000000  1.783493    -0.258505   -0.200416    0.023636  
      1.783493  1.783493  3.566986     0.258505   -0.031105    0.121565  
      1.783493  1.783493  0.000000     0.258505   -0.031105    0.121565  
      1.783493  3.566986  1.783493    -0.258505   -0.200416    0.023636  
      3.566986  1.783493  1.783493    -0.041280    0.031105   -0.023636  
      3.566986  3.566986  3.566986     0.041280    0.200416   -0.121565  
      2.675239  2.675239  2.675239     0.035691    0.077292    0.007148  
      2.675239  4.458732  4.458732    -0.035691   -0.222493    0.224373  
      4.458732  2.675239  4.458732    -0.133620   -0.077292   -0.224373  
      4.458732  4.458732  6.242225     0.133620    0.222493   -0.007148  
      4.458732  4.458732  2.675239     0.133620    0.222493   -0.007148  
      4.458732  6.242225  4.458732    -0.133620   -0.077292   -0.224373  
      6.242225  4.458732  4.458732    -0.035691   -0.222493    0.224373  
      6.242225  6.242225  6.242225     0.035691    0.077292    0.007148  

  33 f  =   19.156284 THz   120.362484 2PiTHz  638.984866 cm-1    79.223991 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.006945    0.147600    0.257452  
      0.000000  1.783493  1.783493    -0.006945   -0.120129    0.146089  
      1.783493  0.000000  1.783493    -0.033340   -0.147600   -0.146089  
      1.783493  1.783493  3.566986     0.033340    0.120129   -0.257452  
      1.783493  1.783493  0.000000     0.033340    0.120129   -0.257452  
      1.783493  3.566986  1.783493    -0.033340   -0.147600   -0.146089  
      3.566986  1.783493  1.783493    -0.006945   -0.120129    0.146089  
      3.566986  3.566986  3.566986     0.006945    0.147600    0.257452  
      2.675239  2.675239  2.675239     0.189546    0.221913    0.000538  
      2.675239  4.458732  4.458732    -0.189546    0.181628    0.026934  
      4.458732  2.675239  4.458732    -0.078183   -0.221913   -0.026934  
      4.458732  4.458732  6.242225     0.078183   -0.181628   -0.000538  
      4.458732  4.458732  2.675239     0.078183   -0.181628   -0.000538  
      4.458732  6.242225  4.458732    -0.078183   -0.221913   -0.026934  
      6.242225  4.458732  4.458732    -0.189546    0.181628    0.026934  
      6.242225  6.242225  6.242225     0.189546    0.221913    0.000538  

  34 f  =   19.156284 THz   120.362484 2PiTHz  638.984866 cm-1    79.223991 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.278928   -0.170275    0.042484  
      0.000000  1.783493  1.783493    -0.278928    0.003251    0.060879  
      1.783493  0.000000  1.783493    -0.112624    0.170275   -0.060879  
      1.783493  1.783493  3.566986     0.112624   -0.003251   -0.042484  
      1.783493  1.783493  0.000000     0.112624   -0.003251   -0.042484  
      1.783493  3.566986  1.783493    -0.112624    0.170275   -0.060879  
      3.566986  1.783493  1.783493    -0.278928    0.003251    0.060879  
      3.566986  3.566986  3.566986     0.278928   -0.170275    0.042484  
      2.675239  2.675239  2.675239    -0.095960    0.247457   -0.000360  
      2.675239  4.458732  4.458732     0.095960   -0.144095   -0.166664  
      4.458732  2.675239  4.458732     0.077565   -0.247457    0.166664  
      4.458732  4.458732  6.242225    -0.077565    0.144095    0.000360  
      4.458732  4.458732  2.675239    -0.077565    0.144095    0.000360  
      4.458732  6.242225  4.458732     0.077565   -0.247457    0.166664  
      6.242225  4.458732  4.458732     0.095960   -0.144095   -0.166664  
      6.242225  6.242225  6.242225    -0.095960    0.247457   -0.000360  

  35 f  =   19.156284 THz   120.362484 2PiTHz  638.984866 cm-1    79.223991 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.060388    0.011873   -0.104596  
      0.000000  1.783493  1.783493    -0.060388   -0.319006   -0.084328  
      1.783493  0.000000  1.783493     0.037361   -0.011873    0.084328  
      1.783493  1.783493  3.566986    -0.037361    0.319006    0.104596  
      1.783493  1.783493  0.000000    -0.037361    0.319006    0.104596  
      1.783493  3.566986  1.783493     0.037361   -0.011873    0.084328  
      3.566986  1.783493  1.783493    -0.060388   -0.319006   -0.084328  
      3.566986  3.566986  3.566986     0.060388    0.011873   -0.104596  
      2.675239  2.675239  2.675239     0.155305   -0.082949   -0.104692  
      2.675239  4.458732  4.458732    -0.155305   -0.105976   -0.202441  
      4.458732  2.675239  4.458732    -0.175574    0.082949    0.202441  
      4.458732  4.458732  6.242225     0.175574    0.105976    0.104692  
      4.458732  4.458732  2.675239     0.175574    0.105976    0.104692  
      4.458732  6.242225  4.458732    -0.175574    0.082949    0.202441  
      6.242225  4.458732  4.458732    -0.155305   -0.105976   -0.202441  
      6.242225  6.242225  6.242225     0.155305   -0.082949   -0.104692  

  36 f  =   19.156284 THz   120.362484 2PiTHz  638.984866 cm-1    79.223991 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.203484   -0.180742   -0.005913  
      0.000000  1.783493  1.783493     0.203484   -0.088382    0.087025  
      1.783493  0.000000  1.783493    -0.188433    0.180742   -0.087025  
      1.783493  1.783493  3.566986     0.188433    0.088382    0.005913  
      1.783493  1.783493  0.000000     0.188433    0.088382    0.005913  
      1.783493  3.566986  1.783493    -0.188433    0.180742   -0.087025  
      3.566986  1.783493  1.783493     0.203484   -0.088382    0.087025  
      3.566986  3.566986  3.566986    -0.203484   -0.180742   -0.005913  
      2.675239  2.675239  2.675239    -0.092649    0.033031   -0.330520  
      2.675239  4.458732  4.458732     0.092649    0.048082    0.061397  
      4.458732  2.675239  4.458732    -0.000289   -0.033031   -0.061397  
      4.458732  4.458732  6.242225     0.000289   -0.048082    0.330520  
      4.458732  4.458732  2.675239     0.000289   -0.048082    0.330520  
      4.458732  6.242225  4.458732    -0.000289   -0.033031   -0.061397  
      6.242225  4.458732  4.458732     0.092649    0.048082    0.061397  
      6.242225  6.242225  6.242225    -0.092649    0.033031   -0.330520  

  37 f  =   19.156284 THz   120.362484 2PiTHz  638.984866 cm-1    79.223991 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.019863   -0.035289    0.176522  
      0.000000  1.783493  1.783493     0.019863    0.003859   -0.291047  
      1.783493  0.000000  1.783493    -0.086467    0.035289    0.291047  
      1.783493  1.783493  3.566986     0.086467   -0.003859   -0.176522  
      1.783493  1.783493  0.000000     0.086467   -0.003859   -0.176522  
      1.783493  3.566986  1.783493    -0.086467    0.035289    0.291047  
      3.566986  1.783493  1.783493     0.019863    0.003859   -0.291047  
      3.566986  3.566986  3.566986    -0.019863   -0.035289    0.176522  
      2.675239  2.675239  2.675239     0.214211   -0.023961   -0.068880  
      2.675239  4.458732  4.458732    -0.214211   -0.090564    0.037450  
      4.458732  2.675239  4.458732     0.253359    0.023961   -0.037450  
      4.458732  4.458732  6.242225    -0.253359    0.090564    0.068880  
      4.458732  4.458732  2.675239    -0.253359    0.090564    0.068880  
      4.458732  6.242225  4.458732     0.253359    0.023961   -0.037450  
      6.242225  4.458732  4.458732    -0.214211   -0.090564    0.037450  
      6.242225  6.242225  6.242225     0.214211   -0.023961   -0.068880  

  38 f  =   12.119771 THz    76.150767 2PiTHz  404.272047 cm-1    50.123323 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.016852    0.041291   -0.101042  
      0.000000  1.783493  1.783493    -0.177543    0.139279    0.213892  
      1.783493  0.000000  1.783493    -0.240321    0.193000   -0.097747  
      1.783493  1.783493  3.566986     0.172601   -0.080894    0.015457  
      1.783493  1.783493  0.000000    -0.172601    0.080894   -0.015457  
      1.783493  3.566986  1.783493     0.240321   -0.193000    0.097747  
      3.566986  1.783493  1.783493     0.177543   -0.139279   -0.213892  
      3.566986  3.566986  3.566986     0.016852   -0.041291    0.101042  
      2.675239  2.675239  2.675239     0.303659   -0.227232    0.000177  
      2.675239  4.458732  4.458732    -0.109263    0.046662   -0.113027  
      4.458732  2.675239  4.458732    -0.046486   -0.007059    0.198612  
      4.458732  4.458732  6.242225     0.114205   -0.105047   -0.116322  
      4.458732  4.458732  2.675239    -0.114205    0.105047    0.116322  
      4.458732  6.242225  4.458732     0.046486    0.007059   -0.198612  
      6.242225  4.458732  4.458732     0.109263   -0.046662    0.113027  
      6.242225  6.242225  6.242225    -0.303659    0.227232   -0.000177  

  39 f  =   12.119771 THz    76.150767 2PiTHz  404.272047 cm-1    50.123323 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.141446    0.124548   -0.020703  
      0.000000  1.783493  1.783493    -0.083953    0.005363   -0.056811  
      1.783493  0.000000  1.783493    -0.026066    0.251242    0.256554  
      1.783493  1.783493  3.566986    -0.181359    0.115108    0.167289  
      1.783493  1.783493  0.000000     0.181359   -0.115108   -0.167289  
      1.783493  3.566986  1.783493     0.026066   -0.251242   -0.256554  
      3.566986  1.783493  1.783493     0.083953   -0.005363    0.056811  
      3.566986  3.566986  3.566986    -0.141446   -0.124548    0.020703  
      2.675239  2.675239  2.675239    -0.106393   -0.133022   -0.005876  
      2.675239  4.458732  4.458732     0.048900    0.003111    0.083389  
      4.458732  2.675239  4.458732    -0.008987   -0.242767   -0.229975  
      4.458732  4.458732  6.242225     0.216412   -0.123582   -0.193867  
      4.458732  4.458732  2.675239    -0.216412    0.123582    0.193867  
      4.458732  6.242225  4.458732     0.008987    0.242767    0.229975  
      6.242225  4.458732  4.458732    -0.048900   -0.003111   -0.083389  
      6.242225  6.242225  6.242225     0.106393    0.133022    0.005876  

  40 f  =   12.119771 THz    76.150767 2PiTHz  404.272047 cm-1    50.123323 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.251338   -0.262175    0.113411  
      0.000000  1.783493  1.783493     0.060549    0.158132   -0.127307  
      1.783493  0.000000  1.783493    -0.044721    0.013942    0.088020  
      1.783493  1.783493  3.566986     0.134868   -0.163317    0.074491  
      1.783493  1.783493  0.000000    -0.134868    0.163317   -0.074491  
      1.783493  3.566986  1.783493     0.044721   -0.013942   -0.088020  
      3.566986  1.783493  1.783493    -0.060549   -0.158132    0.127307  
      3.566986  3.566986  3.566986    -0.251338    0.262175   -0.113411  
      2.675239  2.675239  2.675239    -0.066149   -0.036608    0.000183  
      2.675239  4.458732  4.458732    -0.245738    0.140651    0.013713  
      4.458732  2.675239  4.458732    -0.140468    0.284841   -0.201614  
      4.458732  4.458732  6.242225     0.050321   -0.135466    0.039103  
      4.458732  4.458732  2.675239    -0.050321    0.135466   -0.039103  
      4.458732  6.242225  4.458732     0.140468   -0.284841    0.201614  
      6.242225  4.458732  4.458732     0.245738   -0.140651   -0.013713  
      6.242225  6.242225  6.242225     0.066149    0.036608   -0.000183  

  41 f  =   12.119771 THz    76.150767 2PiTHz  404.272047 cm-1    50.123323 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.033471   -0.085921   -0.271078  
      0.000000  1.783493  1.783493     0.202890   -0.196174   -0.053798  
      1.783493  0.000000  1.783493    -0.074904    0.053982   -0.085189  
      1.783493  1.783493  3.566986     0.032123   -0.051717    0.256872  
      1.783493  1.783493  0.000000    -0.032123    0.051717   -0.256872  
      1.783493  3.566986  1.783493     0.074904   -0.053982    0.085189  
      3.566986  1.783493  1.783493    -0.202890    0.196174    0.053798  
      3.566986  3.566986  3.566986     0.033471    0.085921    0.271078  
      2.675239  2.675239  2.675239    -0.031196    0.088198    0.333468  
      2.675239  4.458732  4.458732    -0.138222    0.193897   -0.008592  
      4.458732  2.675239  4.458732     0.139571   -0.056259    0.022798  
      4.458732  4.458732  6.242225    -0.096790    0.053994   -0.194481  
      4.458732  4.458732  2.675239     0.096790   -0.053994    0.194481  
      4.458732  6.242225  4.458732    -0.139571    0.056259   -0.022798  
      6.242225  4.458732  4.458732     0.138222   -0.193897    0.008592  
      6.242225  6.242225  6.242225     0.031196   -0.088198   -0.333468  

  42 f  =   12.119771 THz    76.150767 2PiTHz  404.272047 cm-1    50.123323 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.120757    0.037652   -0.026593  
      0.000000  1.783493  1.783493     0.096267   -0.115166    0.276055  
      1.783493  0.000000  1.783493     0.088574   -0.091344    0.225024  
      1.783493  1.783493  3.566986     0.238402    0.104267    0.004923  
      1.783493  1.783493  0.000000    -0.238402   -0.104267   -0.004923  
      1.783493  3.566986  1.783493    -0.088574    0.091344   -0.225024  
      3.566986  1.783493  1.783493    -0.096267    0.115166   -0.276055  
      3.566986  3.566986  3.566986    -0.120757   -0.037652    0.026593  
      2.675239  2.675239  2.675239    -0.033597    0.136562   -0.234781  
      2.675239  4.458732  4.458732    -0.183426   -0.059048   -0.014680  
      4.458732  2.675239  4.458732    -0.175733   -0.082871    0.036350  
      4.458732  4.458732  6.242225    -0.151243    0.069948   -0.266297  
      4.458732  4.458732  2.675239     0.151243   -0.069948    0.266297  
      4.458732  6.242225  4.458732     0.175733    0.082871   -0.036350  
      6.242225  4.458732  4.458732     0.183426    0.059048    0.014680  
      6.242225  6.242225  6.242225     0.033597   -0.136562    0.234781  

  43 f  =   12.119771 THz    76.150767 2PiTHz  404.272047 cm-1    50.123323 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.075205   -0.112241   -0.255518  
      0.000000  1.783493  1.783493    -0.142279   -0.091394   -0.126948  
      1.783493  0.000000  1.783493    -0.164124   -0.106752    0.133393  
      1.783493  1.783493  3.566986    -0.014707    0.058188   -0.249031  
      1.783493  1.783493  0.000000     0.014707   -0.058188    0.249031  
      1.783493  3.566986  1.783493     0.164124    0.106752   -0.133393  
      3.566986  1.783493  1.783493     0.142279    0.091394    0.126948  
      3.566986  3.566986  3.566986    -0.075205    0.112241    0.255518  
      2.675239  2.675239  2.675239     0.108245    0.184287    0.000021  
      2.675239  4.458732  4.458732    -0.041171    0.019347    0.382445  
      4.458732  2.675239  4.458732    -0.019326    0.034705    0.122104  
      4.458732  4.458732  6.242225     0.198158    0.013858   -0.006466  
      4.458732  4.458732  2.675239    -0.198158   -0.013858    0.006466  
      4.458732  6.242225  4.458732     0.019326   -0.034705   -0.122104  
      6.242225  4.458732  4.458732     0.041171   -0.019347   -0.382445  
      6.242225  6.242225  6.242225    -0.108245   -0.184287   -0.000021  

  44 f  =   12.119771 THz    76.150767 2PiTHz  404.272047 cm-1    50.123323 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.203519   -0.085486    0.032323  
      0.000000  1.783493  1.783493     0.134786    0.210923   -0.041224  
      1.783493  0.000000  1.783493    -0.178600   -0.065611    0.088261  
      1.783493  1.783493  3.566986     0.044262    0.291779    0.069175  
      1.783493  1.783493  0.000000    -0.044262   -0.291779   -0.069175  
      1.783493  3.566986  1.783493     0.178600    0.065611   -0.088261  
      3.566986  1.783493  1.783493    -0.134786   -0.210923    0.041224  
      3.566986  3.566986  3.566986     0.203519    0.085486   -0.032323  
      2.675239  2.675239  2.675239     0.145797    0.115977   -0.005092  
      2.675239  4.458732  4.458732    -0.077065   -0.241414    0.013994  
      4.458732  2.675239  4.458732     0.236322    0.035120   -0.115491  
      4.458732  4.458732  6.242225    -0.101983   -0.261288   -0.041944  
      4.458732  4.458732  2.675239     0.101983    0.261288    0.041944  
      4.458732  6.242225  4.458732    -0.236322   -0.035120    0.115491  
      6.242225  4.458732  4.458732     0.077065    0.241414   -0.013994  
      6.242225  6.242225  6.242225    -0.145797   -0.115977    0.005092  

  45 f  =   12.119771 THz    76.150767 2PiTHz  404.272047 cm-1    50.123323 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.142923   -0.228052    0.051401  
      0.000000  1.783493  1.783493    -0.188650   -0.132834   -0.067577  
      1.783493  0.000000  1.783493     0.184235    0.197844   -0.008264  
      1.783493  1.783493  3.566986     0.160475    0.134659    0.009194  
      1.783493  1.783493  0.000000    -0.160475   -0.134659   -0.009194  
      1.783493  3.566986  1.783493    -0.184235   -0.197844    0.008264  
      3.566986  1.783493  1.783493     0.188650    0.132834    0.067577  
      3.566986  3.566986  3.566986     0.142923    0.228052   -0.051401  
      2.675239  2.675239  2.675239     0.153906    0.148850    0.016817  
      2.675239  4.458732  4.458732     0.177666    0.212035   -0.000641  
      4.458732  2.675239  4.458732    -0.195218   -0.118642   -0.059954  
      4.458732  4.458732  6.242225    -0.149492   -0.213861    0.059024  
      4.458732  4.458732  2.675239     0.149492    0.213861   -0.059024  
      4.458732  6.242225  4.458732     0.195218    0.118642    0.059954  
      6.242225  4.458732  4.458732    -0.177666   -0.212035    0.000641  
      6.242225  6.242225  6.242225    -0.153906   -0.148850   -0.016817  

  46 f  =    0.000004 THz     0.000022 2PiTHz    0.000117 cm-1     0.000014 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.249684   -0.012537   -0.000720  
      0.000000  1.783493  1.783493     0.249684   -0.012537   -0.000720  
      1.783493  0.000000  1.783493     0.249684   -0.012537   -0.000720  
      1.783493  1.783493  3.566986     0.249684   -0.012537   -0.000720  
      1.783493  1.783493  0.000000     0.249684   -0.012537   -0.000720  
      1.783493  3.566986  1.783493     0.249684   -0.012537   -0.000720  
      3.566986  1.783493  1.783493     0.249684   -0.012537   -0.000720  
      3.566986  3.566986  3.566986     0.249684   -0.012537   -0.000720  
      2.675239  2.675239  2.675239     0.249684   -0.012537   -0.000720  
      2.675239  4.458732  4.458732     0.249684   -0.012537   -0.000720  
      4.458732  2.675239  4.458732     0.249684   -0.012537   -0.000720  
      4.458732  4.458732  6.242225     0.249684   -0.012537   -0.000720  
      4.458732  4.458732  2.675239     0.249684   -0.012537   -0.000720  
      4.458732  6.242225  4.458732     0.249684   -0.012537   -0.000720  
      6.242225  4.458732  4.458732     0.249684   -0.012537   -0.000720  
      6.242225  6.242225  6.242225     0.249684   -0.012537   -0.000720  

  47 f  =    0.000003 THz     0.000021 2PiTHz    0.000110 cm-1     0.000014 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.004227   -0.070394   -0.239847  
      0.000000  1.783493  1.783493    -0.004227   -0.070394   -0.239847  
      1.783493  0.000000  1.783493    -0.004227   -0.070394   -0.239847  
      1.783493  1.783493  3.566986    -0.004227   -0.070394   -0.239847  
      1.783493  1.783493  0.000000    -0.004227   -0.070394   -0.239847  
      1.783493  3.566986  1.783493    -0.004227   -0.070394   -0.239847  
      3.566986  1.783493  1.783493    -0.004227   -0.070394   -0.239847  
      3.566986  3.566986  3.566986    -0.004227   -0.070394   -0.239847  
      2.675239  2.675239  2.675239    -0.004227   -0.070394   -0.239847  
      2.675239  4.458732  4.458732    -0.004227   -0.070394   -0.239847  
      4.458732  2.675239  4.458732    -0.004227   -0.070394   -0.239847  
      4.458732  4.458732  6.242225    -0.004227   -0.070394   -0.239847  
      4.458732  4.458732  2.675239    -0.004227   -0.070394   -0.239847  
      4.458732  6.242225  4.458732    -0.004227   -0.070394   -0.239847  
      6.242225  4.458732  4.458732    -0.004227   -0.070394   -0.239847  
      6.242225  6.242225  6.242225    -0.004227   -0.070394   -0.239847  

  48 f  =    0.000003 THz     0.000020 2PiTHz    0.000107 cm-1     0.000013 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.011825    0.239557   -0.070517  
      0.000000  1.783493  1.783493     0.011825    0.239557   -0.070517  
      1.783493  0.000000  1.783493     0.011825    0.239557   -0.070517  
      1.783493  1.783493  3.566986     0.011825    0.239557   -0.070517  
      1.783493  1.783493  0.000000     0.011825    0.239557   -0.070517  
      1.783493  3.566986  1.783493     0.011825    0.239557   -0.070517  
      3.566986  1.783493  1.783493     0.011825    0.239557   -0.070517  
      3.566986  3.566986  3.566986     0.011825    0.239557   -0.070517  
      2.675239  2.675239  2.675239     0.011825    0.239557   -0.070517  
      2.675239  4.458732  4.458732     0.011825    0.239557   -0.070517  
      4.458732  2.675239  4.458732     0.011825    0.239557   -0.070517  
      4.458732  4.458732  6.242225     0.011825    0.239557   -0.070517  
      4.458732  4.458732  2.675239     0.011825    0.239557   -0.070517  
      4.458732  6.242225  4.458732     0.011825    0.239557   -0.070517  
      6.242225  4.458732  4.458732     0.011825    0.239557   -0.070517  
      6.242225  6.242225  6.242225     0.011825    0.239557   -0.070517  


 ELASTIC MODULI CONTR FROM IONIC RELAXATION (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX          -0.0000     -0.0000      0.0000     -0.0000     -0.0000      0.0000
 YY          -0.0000     -0.0000     -0.0000     -0.0000      0.0000     -0.0000
 ZZ           0.0000     -0.0000     -0.0000     -0.0000      0.0000     -0.0000
 XY          -0.0000     -0.0000     -0.0000   -416.0818      0.0000      0.0000
 YZ          -0.0000      0.0000      0.0000      0.0000   -416.0818     -0.0000
 ZX           0.0000     -0.0000     -0.0000      0.0000     -0.0000   -416.0818
 --------------------------------------------------------------------------------



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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     7.1339720000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   3.5669860000,   3.5669860000)
 A2 = (   3.5669860000,   0.0000000000,   3.5669860000)
 A3 = (   3.5669860000,   3.5669860000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5669860000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.7834930000,   1.7834930000)
 A2 = (   1.7834930000,   0.0000000000,   1.7834930000)
 A3 = (   1.7834930000,   1.7834930000,   0.0000000000)
 
   8 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5669860000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.7834930000,   1.7834930000)
 A2 = (   1.7834930000,   0.0000000000,   1.7834930000)
 A3 = (   1.7834930000,   1.7834930000,   0.0000000000)
 
   8 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     8 'primitive' translations


 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.140174366  0.140174366  0.140174366     1.000000000  0.000000000 -0.000000000
     0.140174366 -0.140174366  0.140174366     0.000000000  1.000000000  0.000000000
     0.140174366  0.140174366 -0.140174366    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.242789123  0.242789123  0.242789123

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
     LOOP+:  cpu time      0.5820: real time      0.6389

 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.140174366  0.140174366  0.140174366     0.500000000  0.000000000 -0.000000000
     0.140174366 -0.140174366  0.140174366     0.000000000  0.500000000  0.000000000
     0.140174366  0.140174366 -0.140174366    -0.000000000 -0.000000000  0.500000000

  Length of vectors
     0.242789123  0.242789123  0.242789123

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      4.000000
  0.500000  0.500000  0.000000      3.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.140174  0.140174  0.140174      4.000000
  0.000000  0.000000  0.280349      3.000000
 

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

                                    Phonons

 q-point No.           q_x           q_y           q_z  q-path length
           1      0.000000      0.000000      0.000000       0.000000
  frequencies
   [THz]          -0.000001      0.000000      0.000001     48.023230     48.023230     48.023230
   [2Pi THz]      -0.000003      0.000000      0.000008    301.738854    301.738854    301.738854
   [cm-1]         -0.000017      0.000002      0.000044   1601.882536   1601.882536   1601.882536
   [meV]          -0.000002      0.000000      0.000005    198.608033    198.608033    198.608033

 q-point No.           q_x           q_y           q_z  q-path length
           2      0.500000      0.000000      0.000000       0.242789
  frequencies
   [THz]          12.119771     12.119771     27.328327     39.405324     39.827971     39.827971
   [2Pi THz]      76.150767     76.150767    171.708942    247.590955    250.246520    250.246520
   [cm-1]        404.272047    404.272047    911.574869   1314.420143   1328.518106   1328.518106
   [meV]          50.123323     50.123323    113.020829    162.967254    164.715178    164.715178

 q-point No.           q_x           q_y           q_z  q-path length
           3      0.500000      0.500000      0.000000       0.485578
  frequencies
   [THz]          19.156284     19.156284     32.075303     32.075303     35.237646     35.237646
   [2Pi THz]     120.362484    120.362484    201.535070    201.535070    221.404658    221.404658
   [cm-1]        638.984866    638.984866   1069.916931   1069.916931   1175.401347   1175.401347
   [meV]          79.223991     79.223991    132.652733    132.652733    145.731128    145.731128


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

 Phonon DOS integrates to:   5.9999997660237607     
     the correct value is:   6.0000000000000000     
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    34962. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonlr-proj                              :       3092. kBytes
   fftplans                                :        412. kBytes
   grid                                    :       1352. kBytes
   one-center                              :         49. kBytes
   wavefun                                 :         57. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.453
                            User time (sec):        2.224
                          System time (sec):        0.229
                         Elapsed time (sec):        2.934
  
                   Maximum memory used (kb):      105360.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         7598
                          Major page faults:          740
                 Voluntary context switches:         2802
 
 PROFILE, used timers:     466
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                            2.938696                                1   1
    2      splcof                                0.000183                             16   2
    3      splval                                0.000136                            897   2
    4      crpa_reader                           0.000223                              1   2
    5      m_bcast_d                             0.000108                              1   2
    6      inisym                                0.126021                              5   2
    7        posmap                                0.010427                           10   3
    8      m_max_i                               0.003975                             10   2
    9      rad_pot                               0.003343                              8   2
   10        rad_lda_xc                            0.002495                            8   3
   11        rad_gga_xc                            0.000640                            8   3
   12      rad_pot_weight                        0.000002                              4   2
   13      rad_proj                              0.000114                              4   2
   14      rad_aug_charge                        0.000004                              1   2
   15      rad_aug_proj                          0.000002                              2   2
   16      brgrid                                0.000333                              1   2
   17        m_max_i                               0.000305                            3   3
   18      stufak                                0.000445                              1   2
   19      m_sumb_d                              0.001168                              4   2
   20      fft3d                                 0.003584                              3   2
   21        fft3d_mpi                             0.003581                            3   3
   22          fftbrc_plan_mpi                       0.003545                          3   4
   23            dfftw_execute                         0.003065                        9   5
   24            map_forward                           0.000346                        6   5
   25              map_gather                            0.000031                      3   6
   26              m_alltoallv_z                         0.000217                      3   6
   27              map_scatter                           0.000090                      3   6
   28      rspher_all                            0.023545                              4   2
   29      wfinit                                0.005466                              1   2
   30        setwdes                               0.000006                            2   3
   31        m_bcast_z                             0.002010                           44   3
   32        m_sumb_d                              0.000040                            1   3
   33      setdij_                               0.001865                              4   2
   34        m_sumb_d                              0.000182                            4   3
   35      vectorpot                             0.000000                              1   2
   36      proall                                0.022631                              3   2
   37        phaser                                0.005197                            3   3
   38        rpro_isp                              0.017421                            3   3
   39          setwdes                               0.000004                          3   4
   40          fftwav                                0.003896                          6   4
   41            fft3d                                 0.003280                        6   5
   42              fftbas_plan                           0.003273                      6   6
   43          rpromu                                0.013466                          3   4
   44            crrexp_mul_wave                       0.001681                       96   5
   45            rpromu_gemm                           0.011665                       48   5
   46      orthch                                0.013580                              3   2
   47        setwdes                               0.000003                            3   3
   48        overl                                 0.000026                            3   3
   49        redis_proj                            0.000643                            9   3
   50          m_alltoall_d                          0.000506                         18   4
   51        redis_pw                              0.000707                            6   3
   52          m_alltoall_d                          0.000672                         12   4
   53        orth1                                 0.005805                            6   3
   54        m_sumb_d                              0.000361                            3   3
   55        choleski                              0.003797                            3   3
   56        lincom                                0.002164                            3   3
   57      redis_pw_over_bands                   0.000000                              3   2
   58      kpar_sync_all                         0.000002                              9   2
   59      ewald_reciprocal_space                0.002188                              3   2
   60        splcof                                0.000285                            3   3
   61        m_sumb_d                              0.000251                            9   3
   62      ewald_real_space                      0.003560                              3   2
   63        splcof                                0.000275                            3   3
   64        m_sumb_d                              0.000119                            9   3
   65      ewald_self_correction                 0.000001                              3   2
   66      ewald_homogeneous_background          0.000002                              3   2
   67      elmin                                 1.306911                              3   2
   68        potlok                                0.200773                           23   3
   69          fft3d                                 0.091636                        299   4
   70            fft3d_mpi                             0.091459                      299   5
   71              fftbrc_plan_mpi                       0.085757                    299   6
   72                dfftw_execute                         0.021298                  897   7
   73                map_forward                           0.021839                  322   7
   74                  map_gather                            0.001568                184   8
   75                  m_alltoallv_z                         0.016176                184   8
   76                  map_scatter                           0.003727                184   8
   77                map_backward                          0.035426                  276   7
   78                  map_gather                            0.001870                138   8
   79                  m_alltoallv_z                         0.030803                138   8
   80                  map_scatter                           0.002477                138   8
   81          m_sumb_d                              0.001155                        161   4
   82          m_max_i                               0.000221                         23   4
   83          pothar                                0.006300                         23   4
   84            pothar_                               0.006278                       23   5
   85              m_sumb_d                              0.005067                     23   6
   86          potion                                0.004087                         23   4
   87            potion_                               0.004069                       23   5
   88          m_bcast_d                             0.015597                         23   4
   89        vectorpot                             0.000008                           23   3
   90        setdij_                               0.010645                           23   3
   91          m_sumb_d                              0.000948                         23   4
   92        set_dd_magatom                        0.000004                           23   3
   93        set_dd_paw                            0.032228                           23   3
   94          set_rsgf_all                          0.000025                         23   4
   95          m_sumb_d                              0.031758                        161   4
   96        eddav                                 0.375889                            7   3
   97          initialization                        0.002076                          7   4
   98            setwdes                               0.000002                        7   5
   99          selectwav                             0.011462                          7   4
  100            setwdes                               0.000015                        7   5
  101            phaser                                0.009812                        7   5
  102            redis_proj                            0.000877                        7   5
  103              m_alltoall_d                          0.000852                     14   6
  104            redis_pw                              0.000656                        7   5
  105              m_alltoall_d                          0.000615                     14   6
  106          newband                               0.010927                         56   4
  107            w1_copy                               0.000239                       28   5
  108            redis_pw                              0.000715                       14   5
  109              m_alltoall_d                          0.000667                     14   6
  110            redis_proj                            0.000384                       14   5
  111              m_alltoall_d                          0.000366                     14   6
  112            fftwav_w1                             0.007119                       14   5
  113              fftwav                                0.007105                     14   6
  114                fft3d                                 0.004650                   14   7
  115                  fftbas_plan                           0.004637                 14   8
  116            eccp                                  0.001351                       14   5
  117            truncate_high_frequency_w1            0.000003                       14   5
  118            setup_precond                         0.000205                       14   5
  119          m_sumb_d                              0.000429                         21   4
  120          intraband_opt                         0.102929                         49   4
  121            hamiltmu                              0.090264                       49   5
  122              vhamil                                0.008920                     49   6
  123              raccmu_                               0.064862                     49   6
  124                overl1                                0.000352                   49   7
  125                racc0                                 0.064383                   49   7
  126                  crrexp_mul_work_add                   0.020303                784   8
  127              kinhamil                              0.016249                     49   6
  128                fftext                                0.015776                   49   7
  129                  fft3d                                 0.015236                 49   8
  130                    fftbas_plan                           0.015186               49   9
  131            overl                                 0.000236                       49   5
  132            redis_proj                            0.002451                       49   5
  133              m_alltoall_d                          0.002335                     49   6
  134            truncate_high_frequency_w1            0.000008                       49   5
  135            pw_norm_with_metric                   0.000387                       49   5
  136            w1_copy                               0.000250                       49   5
  137            redis_pw                              0.002897                       49   5
  138              m_alltoall_d                          0.002730                     49   6
  139            orth1                                 0.004446                       98   5
  140          cham_setup                            0.010304                         49   4
  141            m_sumb_d                              0.009827                       98   5
  142          lapack                                0.091772                         49   4
  143          m_bcast_z                             0.008237                         49   4
  144          m_bcast_d                             0.000774                         98   4
  145          precond                               0.067204                         35   4
  146            apply_precond                         0.000291                       35   5
  147            fftwav_w1                             0.014709                       35   5
  148              fftwav                                0.014670                     35   6
  149                fft3d                                 0.010767                   35   7
  150                  fftbas_plan                           0.010730                 35   8
  151            w1_projall                            0.046333                       35   5
  152              rpro1                                 0.046238                     35   6
  153                crrexp_mul_wave                       0.015440                  560   7
  154            cnormn                                0.000517                       35   5
  155            w1_copy                               0.000330                       35   5
  156            redis_pw                              0.002870                       35   5
  157              m_alltoall_d                          0.002695                     35   6
  158            redis_proj                            0.001625                       70   5
  159              m_alltoall_d                          0.001537                     70   6
  160            overl                                 0.000166                       35   5
  161          overlap                               0.019984                         35   4
  162            orth1                                 0.002025                       35   5
  163            m_sumb_d                              0.001787                       35   5
  164            ggemm                                 0.001327                       35   5
  165            w1_copy                               0.000206                       35   5
  166            redis_pw                              0.001470                       35   5
  167              m_alltoall_d                          0.001356                     35   6
  168            redis_proj                            0.000782                       35   5
  169              m_alltoall_d                          0.000742                     35   6
  170            fftwav_w1                             0.011986                       35   5
  171              fftwav                                0.011956                     35   6
  172                fft3d                                 0.010564                   35   7
  173                  fftbas_plan                           0.010533                 35   8
  174          ggemm                                 0.002054                         28   4
  175          orth1                                 0.000366                         14   4
  176          subrot                                0.045433                          7   4
  177            m_sumb_d                              0.001408                       14   5
  178            pdssyex_zheevx                        0.043152                        7   5
  179              fermat_razor                          0.000014                      1   6
  180            lincom                                0.000810                        7   5
  181          redis_proj                            0.000440                          7   4
  182            m_alltoall_d                          0.000422                       14   5
  183          redis_pw                              0.000607                          7   4
  184            m_alltoall_d                          0.000567                       14   5
  185        setwdes                               0.000008                           27   3
  186        m_sumb_d                              0.000603                           87   3
  187        densta                                0.002662                           27   3
  188          m_sumb_d                              0.001478                        194   4
  189          setwdes                               0.000004                         27   4
  190        set_charge                            0.185693                           20   3
  191          soft_charge                           0.032619                         20   4
  192            setwdes                               0.000021                       40   5
  193            fftwav_w1                             0.014113                       40   5
  194              fftwav                                0.014081                     40   6
  195                fft3d                                 0.012205                   40   7
  196                  fftbas_plan                           0.012172                 40   8
  197            pw_charge                             0.002220                       40   5
  198            m_sumb_d                              0.007022                       20   5
  199            fft_gq                                0.007532                       20   5
  200              fft3d                                 0.007108                     20   6
  201                fft3d_mpi                             0.007087                   20   7
  202                  fftbrc_plan_mpi                       0.005320                 20   8
  203                    dfftw_execute                         0.001217               60   9
  204                    map_backward                          0.003494               40   9
  205                      map_gather                            0.000924             40  10
  206                      m_alltoallv_z                         0.002271             40  10
  207                      map_scatter                           0.000189             40  10
  208          m_sumb_d                              0.006723                         20   4
  209          depsum                                0.003402                         20   4
  210            m_sumb_d                              0.003178                       20   5
  211          augmentation_charge                   0.022867                         20   4
  212            fft3d                                 0.004747                       20   5
  213              fft3d_mpi                             0.004732                     20   6
  214                fftbrc_plan_mpi                       0.004456                   20   7
  215                  dfftw_execute                         0.001448                 60   8
  216                  map_backward                          0.001902                 40   8
  217                    map_gather                            0.000302               20   9
  218                    m_alltoallv_z                         0.001146               20   9
  219                    map_scatter                           0.000397               20   9
  220        brmix                                 0.015751                           20   3
  221          m_max_i                               0.004708                         20   4
  222          m_sumb_d                              0.000724                        120   4
  223          brpre                                 0.000229                         20   4
  224          setg0                                 0.002064                         23   4
  225          broyd                                 0.004124                         20   4
  226            m_sumb_d                              0.001049                      183   5
  227            brsav                                 0.000133                      163   5
  228            brget                                 0.000306                      467   5
  229        eddiag                                0.090636                           20   3
  230          setwdes                               0.000015                         40   4
  231          overl                                 0.000419                         20   4
  232          redis_proj                            0.002834                         60   4
  233            m_alltoall_d                          0.002669                      120   5
  234          fftwav_w1                             0.013672                         40   4
  235            fftwav                                0.013640                       40   5
  236              fft3d                                 0.011862                     40   6
  237                fftbas_plan                           0.011825                   40   7
  238          hamilt_local                          0.015546                         40   4
  239            vhamil                                0.003146                       40   5
  240            kinhamil                              0.012338                       40   5
  241              fftext                                0.012086                     40   6
  242                fft3d                                 0.011761                   40   7
  243                  fftbas_plan                           0.011732                 40   8
  244          redis_pw                              0.004585                        100   4
  245            m_alltoall_d                          0.004225                      120   5
  246          orth1                                 0.001570                         40   4
  247          m_sumb_d                              0.002988                         40   4
  248          shift_bands_between_low_high          0.000004                         20   4
  249          pdssyex_zheevx                        0.045802                         20   4
  250          lincom                                0.002276                         20   4
  251        eddrmm                                0.340311                           20   3
  252          setwdes                               0.000017                         40   4
  253          phaser                                0.031179                         20   4
  254          newband                               0.026866                         61   4
  255            w1_copy                               0.000750                       40   5
  256            fftwav_w1                             0.021856                       40   5
  257              fftwav                                0.021826                     40   6
  258                fft3d                                 0.013101                   40   7
  259                  fftbas_plan                           0.013066                 40   8
  260            eccp                                  0.003469                       40   5
  261            truncate_high_frequency_w1            0.000005                       40   5
  262            setup_precond                         0.000593                       40   5
  263          i1                                    0.001079                         41   4
  264            w1_copy                               0.001023                       78   5
  265          hamiltmu                              0.144463                         41   4
  266            vhamil                                0.017450                       78   5
  267            raccmu_                               0.082439                       41   5
  268              overl1                                0.000579                     78   6
  269              racc0mu                               0.081710                     41   6
  270                gemm                                  0.055691                  656   7
  271                crrexp_mul_work_add                   0.024547                 1248   7
  272            kinhamil                              0.044290                       78   5
  273              fftext                                0.043612                     78   6
  274                fft3d                                 0.042832                   78   7
  275                  fftbas_plan                           0.042768                 78   8
  276          i2                                    0.039212                         41   4
  277            w1_copy                               0.000860                       78   5
  278            truncate_high_frequency_w1            0.000017                       78   5
  279            pw_norm_with_metric                   0.000637                       78   5
  280            w1_dscal                              0.003529                      114   5
  281            w1_gaxpy                              0.000651                       82   5
  282            w1_daxpy                              0.000453                       76   5
  283            apply_precond                         0.000898                      122   5
  284            w1_gemv                               0.000853                      156   5
  285              overl1                                0.000256                     78   6
  286            zhegv                                 0.002332                       38   5
  287            fftwav_w1                             0.028158                       78   5
  288              fftwav                                0.028102                     78   6
  289                fft3d                                 0.022778                   78   7
  290                  fftbas_plan                           0.022721                 78   8
  291          w1_projall                            0.055852                         41   4
  292            rpromu                                0.055731                       41   5
  293              crrexp_mul_wave                       0.023189                   1248   6
  294              rpromu_gemm                           0.031156                    656   6
  295          i3                                    0.025807                         41   4
  296            w1_dot                                0.000615                       40   5
  297            w1_daxpy                              0.006628                       80   5
  298            eccp                                  0.010358                      118   5
  299            cnorma                                0.001207                      118   5
  300              eccp_nl                               0.000555                    118   6
  301            w1_dscal                              0.003129                       78   5
  302            w1_copy                               0.003448                       38   5
  303          m_sumb_d                              0.013754                         60   4
  304        orthch                                0.012038                           20   3
  305          setwdes                               0.000029                         20   4
  306          overl                                 0.000252                         20   4
  307          redis_proj                            0.002195                         60   4
  308            m_alltoall_d                          0.002056                      120   5
  309          redis_pw                              0.003419                         40   4
  310            m_alltoall_d                          0.003190                       80   5
  311          orth1                                 0.001495                         40   4
  312          m_sumb_d                              0.001753                         20   4
  313          choleski                              0.001225                         20   4
  314          lincom                                0.001249                         20   4
  315        bandgap                               0.000883                            3   3
  316      rotate_active_occupied_orbital        0.000001                              3   2
  317      force_and_stress                      0.544077                              3   2
  318        set_charge                            0.024700                            3   3
  319          soft_charge                           0.005500                          3   4
  320            setwdes                               0.000027                        6   5
  321            fftwav_w1                             0.002392                        6   5
  322              fftwav                                0.002387                      6   6
  323                fft3d                                 0.001993                    6   7
  324                  fftbas_plan                           0.001987                  6   8
  325            pw_charge                             0.000332                        6   5
  326            m_sumb_d                              0.001068                        3   5
  327            fft_gq                                0.001101                        3   5
  328              fft3d                                 0.001038                      3   6
  329                fft3d_mpi                             0.001035                    3   7
  330                  fftbrc_plan_mpi                       0.000771                  3   8
  331                    dfftw_execute                         0.000196                9   9
  332                    map_backward                          0.000486                6   9
  333                      map_gather                            0.000135              6  10
  334                      m_alltoallv_z                         0.000316              6  10
  335                      map_scatter                           0.000023              6  10
  336          m_sumb_d                              0.001003                          3   4
  337          depsum                                0.000770                          3   4
  338            m_sumb_d                              0.000739                        3   5
  339          augmentation_charge                   0.002873                          3   4
  340            fft3d                                 0.000688                        3   5
  341              fft3d_mpi                             0.000675                      3   6
  342                fftbrc_plan_mpi                       0.000649                    3   7
  343                  dfftw_execute                         0.000215                  9   8
  344                  map_backward                          0.000266                  6   8
  345                    map_gather                            0.000045                3   9
  346                    m_alltoallv_z                         0.000156                3   9
  347                    map_scatter                           0.000057                3   9
  348        forloc                                0.002605                            3   3
  349          m_sumb_d                              0.000047                          3   4
  350        fornlr                                0.118150                            3   3
  351          rspher_all                            0.081382                          9   4
  352          phaser                                0.015010                          9   4
  353          rpro_isp                              0.019143                          9   4
  354            setwdes                               0.000010                        9   5
  355            fftwav                                0.007970                       18   5
  356              fft3d                                 0.006472                     18   6
  357                fftbas_plan                           0.006459                   18   7
  358            rpromu                                0.011071                        9   5
  359              crrexp_mul_wave                       0.004295                    288   6
  360              rpromu_gemm                           0.006480                    144   6
  361          m_sumb_d                              0.002327                          3   4
  362        fordep                                0.007228                            3   3
  363          setdij_                               0.007157                         18   4
  364            m_sumb_d                              0.000821                       18   5
  365        setdij_                               0.025321                           60   3
  366          m_sumb_d                              0.001999                         60   4
  367        set_dd_magatom                        0.000000                            3   3
  368        set_dd_paw                            0.003653                            3   3
  369          set_rsgf_all                          0.000001                          3   4
  370          m_sumb_d                              0.003596                         21   4
  371        strkin                                0.000164                            3   3
  372          m_sumb_d                              0.000032                          3   4
  373        strelo                                0.001262                            3   3
  374          potion                                0.000618                          3   4
  375            potion_                               0.000615                        3   5
  376          m_sumb_d                              0.000076                          6   4
  377        strnlr                                0.329564                            3   3
  378          rspher_all                            0.226650                         27   4
  379          phaser                                0.044602                         27   4
  380          rpro_isp                              0.047917                         27   4
  381            setwdes                               0.000041                       27   5
  382            fftwav                                0.022089                       54   5
  383              fft3d                                 0.018263                     54   6
  384                fftbas_plan                           0.018227                   54   7
  385            rpromu                                0.025568                       27   5
  386              crrexp_mul_wave                       0.009865                    864   6
  387              rpromu_gemm                           0.014873                    432   6
  388          m_sumb_d                              0.009715                          3   4
  389        potxc                                 0.016519                            3   3
  390          fft3d                                 0.005978                         33   4
  391            fft3d_mpi                             0.005959                       33   5
  392              fftbrc_plan_mpi                       0.005612                     33   6
  393                dfftw_execute                         0.001923                   99   7
  394                map_forward                           0.001390                   30   7
  395                  map_gather                            0.000181                 15   8
  396                  m_alltoallv_z                         0.000866                 15   8
  397                  map_scatter                           0.000311                 15   8
  398                map_backward                          0.001481                   36   7
  399                  map_gather                            0.000241                 18   8
  400                  m_alltoallv_z                         0.000869                 18   8
  401                  map_scatter                           0.000333                 18   8
  402          m_sumb_d                              0.000110                         15   4
  403          m_max_i                               0.000056                          3   4
  404        forhar                                0.005685                            6   3
  405          m_sumb_d                              0.000084                          6   4
  406        strehar                               0.001225                            3   3
  407          m_sumb_d                              0.000036                          3   4
  408        chggra                                0.003557                            3   3
  409          fft3d                                 0.001570                          9   4
  410            fft3d_mpi                             0.001564                        9   5
  411              fftbrc_plan_mpi                       0.001471                      9   6
  412                dfftw_execute                         0.000507                   27   7
  413                map_backward                          0.000250                    6   7
  414                  map_gather                            0.000040                  3   8
  415                  m_alltoallv_z                         0.000149                  3   8
  416                  map_scatter                           0.000054                  3   8
  417                map_forward                           0.000496                   12   7
  418                  map_gather                            0.000059                  6   8
  419                  m_alltoallv_z                         0.000294                  6   8
  420                  map_scatter                           0.000130                  6   8
  421          m_max_i                               0.000020                          3   4
  422          m_sumb_d                              0.000037                          6   4
  423          pothar                                0.000202                          3   4
  424            pothar_                               0.000200                        3   5
  425              m_sumb_d                              0.000042                      3   6
  426        brmix                                 0.001734                            3   3
  427          m_max_i                               0.000013                          3   4
  428          m_sumb_d                              0.000102                         18   4
  429          brpre                                 0.000034                          3   4
  430          setg0                                 0.000306                          3   4
  431          broyd                                 0.000708                          3   4
  432            m_sumb_d                              0.000226                       41   5
  433            brget                                 0.000090                      127   5
  434            brsav                                 0.000041                       36   5
  435        m_bcast_d                             0.000073                            6   3
  436      potlok                                0.019650                              3   2
  437        fft3d                                 0.007309                           39   3
  438          fft3d_mpi                             0.007286                         39   4
  439            fftbrc_plan_mpi                       0.006547                       39   5
  440              dfftw_execute                         0.002202                    117   6
  441              map_forward                           0.001871                     42   6
  442                map_gather                            0.000192                   24   7
  443                m_alltoallv_z                         0.001137                   24   7
  444                map_scatter                           0.000494                   24   7
  445              map_backward                          0.001537                     36   6
  446                map_gather                            0.000241                   18   7
  447                m_alltoallv_z                         0.000935                   18   7
  448                map_scatter                           0.000324                   18   7
  449        m_sumb_d                              0.000152                           21   3
  450        m_max_i                               0.000038                            3   3
  451        pothar                                0.000194                            3   3
  452          pothar_                               0.000192                          3   4
  453            m_sumb_d                              0.000034                        3   5
  454        potion                                0.000508                            3   3
  455          potion_                               0.000506                          3   4
  456        m_bcast_d                             0.000933                            3   3
  457      set_dd_magatom                        0.000000                              3   2
  458      set_dd_paw                            0.004256                              3   2
  459        set_rsgf_all                          0.000001                            3   3
  460        m_sumb_d                              0.004201                           21   3
  461      setwdes                               0.000003                              3   2
  462      wavpre_noio                           0.002262                              2   2
  463        stufak                                0.000997                            2   3
  464      densta                                0.000162                              1   2
  465        m_sumb_d                              0.000104                            7   3
  466        setwdes                               0.000000                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                              0.848895           1
 rspher_all                              0.331576          40
 fftbas_plan                             0.185317         533
 set_charge                              0.134635          23
 m_sumb_d                                0.120322        1600
 inisym                                  0.115595           5
 phaser                                  0.105800          66
 potlok                                  0.092293          26
 lapack                                  0.091772          49
 pdssyex_zheevx                          0.088941          27
 rpromu_gemm                             0.064174        1280
 gemm                                    0.055691         656
 m_alltoallv_z                           0.055335         478
 crrexp_mul_wave                         0.054470        3056
 crrexp_mul_work_add                     0.044851        2032
 racc0                                   0.044080          49
 setdij_                                 0.041039         105
 elmin                                   0.038779           3
 dfftw_execute                           0.032071        1287
 fftwav                                  0.031787         366
 rpro1                                   0.030798          35
 vhamil                                  0.029517         167
 m_alltoall_d                            0.028200         827
 augmentation_charge                     0.020306          23
 m_bcast_d                               0.017485         131
 orth1                                   0.015707         233
 eccp                                    0.015178         172
 fftbrc_plan_mpi                         0.011272         429
 posmap                                  0.010427          10
 potxc                                   0.010375           3
 m_bcast_z                               0.010247          93
 m_max_i                                 0.009336          68
 fft3d_mpi                               0.009252         429
 map_scatter                             0.008606         478
 w1_copy                                 0.007107         381
 w1_daxpy                                0.007081         156
 w1_dscal                                0.006657         192
 lincom                                  0.006498          50
 map_gather                              0.005829         478
 forhar                                  0.005601           6
 potion_                                 0.005190          29
 choleski                                0.005022          23
 brmix                                   0.004472          23
 wfinit                                  0.003410           1
 ggemm                                   0.003382          63
 ewald_real_space                        0.003166           3
 broyd                                   0.002986          23
 force_and_stress                        0.002636           3
 rpromu                                  0.002630          80
 forloc                                  0.002558           3
 pw_charge                               0.002552          46
 rad_lda_xc                              0.002495           8
 setg0                                   0.002370          26
 zhegv                                   0.002332          38
 soft_charge                             0.002292          23
 eddrmm                                  0.002084          20
 initialization                          0.002073           7
 intraband_opt                           0.001990          49
 chggra                                  0.001727           3
 ewald_reciprocal_space                  0.001653           3
 fftext                                  0.001645         167
 pothar_                                 0.001526          29
 racc0mu                                 0.001472          41
 stufak                                  0.001442           3
 kinhamil                                0.001404         167
 wavpre_noio                             0.001265           2
 densta                                  0.001238          28
 redis_pw                                0.001210         293
 strehar                                 0.001189           3
 apply_precond                           0.001188         157
 overl1                                  0.001187         205
 newband                                 0.001103         117
 overl                                   0.001098         127
 pw_norm_with_metric                     0.001024         127
 eddiag                                  0.000925          20
 eddav                                   0.000890           7
 bandgap                                 0.000883           3
 i2                                      0.000825          41
 setup_precond                           0.000798          54
 redis_proj                              0.000747         311
 splcof                                  0.000743          22
 fft3d                                   0.000727         962
 strnlr                                  0.000680           3
 cnorma                                  0.000652         118
 w1_gaxpy                                0.000651          82
 rad_gga_xc                              0.000640           8
 w1_dot                                  0.000615          40
 w1_gemv                                 0.000597         156
 strelo                                  0.000569           3
 set_dd_paw                              0.000556          29
 eccp_nl                                 0.000555         118
 map_backward                            0.000544         446
 cnormn                                  0.000517          35
 hamiltmu                                0.000515          90
 orthch                                  0.000495          23
 fft_gq                                  0.000487          23
 cham_setup                              0.000477          49
 map_forward                             0.000469         412
 i3                                      0.000421          41
 overlap                                 0.000400          35
 brget                                   0.000397         594
 rpro_isp                                0.000365          39
 precond                                 0.000364          35
 fornlr                                  0.000288           3
 raccmu_                                 0.000277          90
 brpre                                   0.000263          23
 depsum                                  0.000256          23
 fftwav_w1                               0.000239         288
 crpa_reader                             0.000223           1
 w1_projall                              0.000217          76
 rad_pot                                 0.000208           8
 setwdes                                 0.000205         262
 brsav                                   0.000174         199
 splval                                  0.000136         897
 strkin                                  0.000132           3
 rad_proj                                0.000114           4
 selectwav                               0.000102           7
 fordep                                  0.000071           3
 subrot                                  0.000064           7
 hamilt_local                            0.000061          40
 i1                                      0.000056          41
 truncate_high_frequency_w1              0.000033         181
 brgrid                                  0.000027           1
 pothar                                  0.000027          29
 set_rsgf_all                            0.000027          29
 potion                                  0.000022          29
 fermat_razor                            0.000014           1
 proall                                  0.000013           3
 vectorpot                               0.000009          24
 set_dd_magatom                          0.000004          29
 shift_bands_between_low_high            0.000004          20
 rad_aug_charge                          0.000004           1
 rad_aug_proj                            0.000002           2
 ewald_homogeneous_background            0.000002           3
 rad_pot_weight                          0.000002           4
 kpar_sync_all                           0.000002           9
 rotate_active_occupied_orbital          0.000001           3
 ewald_self_correction                   0.000001           3
 redis_pw_over_bands                     0.000000           3
 ---------------------------------------------------------------
  summed up times    2.9386961776763201     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                              2.938696           1
 elmin                                   1.306911           3
 force_and_stress                        0.544077           3
 eddav                                   0.375889           7
 eddrmm                                  0.340311          20
 rspher_all                              0.331576          40
 strnlr                                  0.329564           3
 fft3d                                   0.309423         962
 hamiltmu                                0.234727          90
 potlok                                  0.220424          26
 set_charge                              0.210393          23
 fftbas_plan                             0.185317         533
 fftwav                                  0.147723         366
 raccmu_                                 0.147301          90
 inisym                                  0.126021           5
 fft3d_mpi                               0.123379         429
 m_sumb_d                                0.120322        1600
 fornlr                                  0.118150           3
 fftbrc_plan_mpi                         0.114126         429
 fftwav_w1                               0.114005         288
 rpromu                                  0.105835          80
 phaser                                  0.105800          66
 intraband_opt                           0.102929          49
 w1_projall                              0.102185          76
 lapack                                  0.091772          49
 eddiag                                  0.090636          20
 pdssyex_zheevx                          0.088954          27
 rpro_isp                                0.084481          39
 racc0mu                                 0.081710          41
 kinhamil                                0.072878         167
 fftext                                  0.071474         167
 precond                                 0.067204          35
 racc0                                   0.064383          49
 rpromu_gemm                             0.064174        1280
 gemm                                    0.055691         656
 m_alltoallv_z                           0.055335         478
 crrexp_mul_wave                         0.054470        3056
 rpro1                                   0.046238          35
 subrot                                  0.045433           7
 setdij_                                 0.044989         105
 crrexp_mul_work_add                     0.044851        2032
 map_backward                            0.044841         446
 set_dd_paw                              0.040137          29
 i2                                      0.039212          41
 soft_charge                             0.038119          23
 newband                                 0.037793         117
 dfftw_execute                           0.032071        1287
 vhamil                                  0.029517         167
 m_alltoall_d                            0.028200         827
 map_forward                             0.025942         412
 i3                                      0.025807          41
 augmentation_charge                     0.025741          23
 orthch                                  0.025618          23
 proall                                  0.022631           3
 overlap                                 0.019984          35
 redis_pw                                0.017925         293
 m_bcast_d                               0.017485         131
 brmix                                   0.017485          23
 potxc                                   0.016519           3
 orth1                                   0.015707         233
 hamilt_local                            0.015546          40
 eccp                                    0.015178         172
 redis_proj                              0.012232         311
 selectwav                               0.011462           7
 posmap                                  0.010427          10
 cham_setup                              0.010304          49
 m_bcast_z                               0.010247          93
 m_max_i                                 0.009336          68
 fft_gq                                  0.008632          23
 map_scatter                             0.008606         478
 fordep                                  0.007228           3
 w1_copy                                 0.007107         381
 w1_daxpy                                0.007081         156
 pothar                                  0.006696          29
 pothar_                                 0.006669          29
 w1_dscal                                0.006657         192
 lincom                                  0.006498          50
 map_gather                              0.005829         478
 forhar                                  0.005685           6
 wfinit                                  0.005466           1
 potion                                  0.005212          29
 potion_                                 0.005190          29
 choleski                                0.005022          23
 broyd                                   0.004832          23
 depsum                                  0.004173          23
 ewald_real_space                        0.003560           3
 chggra                                  0.003557           3
 ggemm                                   0.003382          63
 rad_pot                                 0.003343           8
 densta                                  0.002824          28
 forloc                                  0.002605           3
 pw_charge                               0.002552          46
 rad_lda_xc                              0.002495           8
 setg0                                   0.002370          26
 zhegv                                   0.002332          38
 wavpre_noio                             0.002262           2
 ewald_reciprocal_space                  0.002188           3
 initialization                          0.002076           7
 stufak                                  0.001442           3
 strelo                                  0.001262           3
 strehar                                 0.001225           3
 cnorma                                  0.001207         118
 apply_precond                           0.001188         157
 overl1                                  0.001187         205
 overl                                   0.001098         127
 i1                                      0.001079          41
 pw_norm_with_metric                     0.001024         127
 bandgap                                 0.000883           3
 w1_gemv                                 0.000853         156
 setup_precond                           0.000798          54
 splcof                                  0.000743          22
 w1_gaxpy                                0.000651          82
 rad_gga_xc                              0.000640           8
 w1_dot                                  0.000615          40
 eccp_nl                                 0.000555         118
 cnormn                                  0.000517          35
 brget                                   0.000397         594
 brgrid                                  0.000333           1
 brpre                                   0.000263          23
 crpa_reader                             0.000223           1
 setwdes                                 0.000205         262
 brsav                                   0.000174         199
 strkin                                  0.000164           3
 splval                                  0.000136         897
 rad_proj                                0.000114           4
 truncate_high_frequency_w1              0.000033         181
 set_rsgf_all                            0.000027          29
 fermat_razor                            0.000014           1
 vectorpot                               0.000009          24
 set_dd_magatom                          0.000004          29
 shift_bands_between_low_high            0.000004          20
 rad_aug_charge                          0.000004           1
 rad_aug_proj                            0.000002           2
 ewald_homogeneous_background            0.000002           3
 rad_pot_weight                          0.000002           4
 kpar_sync_all                           0.000002           9
 rotate_active_occupied_orbital          0.000001           3
 ewald_self_correction                   0.000001           3
 redis_pw_over_bands                     0.000000           3
 ---------------------------------------------------------------
 
Profiling took   0.010818  0.007472  0.005252  0.005191 seconds
Profiling took   0.005414 seconds
