 vasp.6.4.2 20Jul23 (build Jun 09 2024 21:22:44) complex                        
  
 executed on             LinuxIFC date 2024.08.30  11:26:47
 running   32 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   32 groups


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


 INCAR:
   SYSTEM = Generated By Q_robot
   PREC = A
   ISTART = 0
   ICHARG = 2
   GGA = PE
   ISPIN = 2
   ENCUT = 500
   NELM = 300
   EDIFF = 1E-05
   LREAL = AUTO
   ALGO = F
   EDIFFG = -0.03
   NSW = 500
   IBRION = 5
   POTIM = 0.015
   NFREE = 2
   ISIF = 2
   ISYM = 2
   LWAVE = F
   LCHARG = F
   LVHAR = F
   NWRITE = 0
   LSCALAPACK = F
   ISMEAR = 0
   SIGMA = 0.01

 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE N 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'small supercell' and for smaller cells       |
|     it is recommended to use the reciprocal-space projection scheme!        |
|     The real-space optimization is not efficient for small cells and it     |
|     is also less accurate ...                                               |
|     Therefore, set LREAL=.FALSE. in the INCAR file.                         |
|                                                                             |
 -----------------------------------------------------------------------------

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 11.31, 22.87] = [ 35.82,146.48] Ry 
 Optimized for a Real-space Cutoff    1.43 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    11.310    79.467    0.42E-04    0.81E-04    0.60E-06
   0     10    11.310    66.151    0.40E-04    0.81E-04    0.60E-06
   1      9    11.310    17.416    0.14E-03    0.88E-04    0.14E-05
   1      9    11.310    12.382    0.15E-03    0.93E-04    0.14E-05
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 11.29, 22.57] = [ 35.68,142.71] Ry 
 Optimized for a Real-space Cutoff    1.20 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    11.287    19.460    0.22E-03    0.50E-03    0.19E-06
   0      8    11.287    12.209    0.21E-03    0.48E-03    0.18E-06
   1      8    11.287     4.655    0.21E-03    0.11E-04    0.26E-06
  PAW_PBE N 08Apr2002                   :
 energy of atom  1       EATOM= -264.5486
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 
 
 POSCAR: Nis(111)
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.367  0.392  0.404-   2 1.02   3 1.02   4 1.02
   2  0.408  0.367  0.423-   1 1.02
   3  0.327  0.367  0.423-   1 1.02
   4  0.367  0.438  0.425-   1 1.02
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    8000.0000

  direct lattice vectors                    reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000

  position of ions in fractional coordinates (direct lattice)
     0.367433185  0.391568872  0.404493670
     0.408449700  0.367422641  0.423041881
     0.326518442  0.367415905  0.423272544
     0.367487385  0.438352073  0.425029155

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4

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

 
 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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=     32
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =   5233   max aug-charges    IRDMAX=   5390
   dimension x,y,z NGX =   150 NGY =  150 NGZ =  150
   dimension x,y,z NGXF=   300 NGYF=  300 NGZF=  300
   support grid    NGXF=   300 NGYF=  300 NGZF=  300
   ions per type =               1   3
   NGX,Y,Z   is equivalent  to a cutoff of  12.47, 12.47, 12.47 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.94, 24.94, 24.94 a.u.

 SYSTEM =  Generated By Q_robot                    
 POSCAR =  Nis(111)                                

 Startparameter for this run:
   NWRITE =      0    write-flag & timer
   PREC   = a         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  =      2    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  =  500.0 eV  36.75 Ry    6.06 a.u.  36.46 36.46 36.46*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    300;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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   =   -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     85    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     85    inner block; outer block 
   IBRION =      5    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  = 0.0150    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 = 0.42E+48 mass=  -0.914E-26a.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 =  14.00  1.00
  Ionic Valenz
   ZVAL   =   5.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.78E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    2000.00     13496.67
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.163710  0.309367  0.364649  0.026801
  Thomas-Fermi vector in A             =   0.862763
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   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

 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
   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
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 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           28
 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  =   0.01


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


  energy-cutoff  :      500.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 
 k-points in units of 2pi/SCALE and weight: Kpoints                                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Kpoints                                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.36743319  0.39156887  0.40449367
   0.40844970  0.36742264  0.42304188
   0.32651844  0.36741591  0.42327254
   0.36748739  0.43835207  0.42502916
 
 position of ions in cartesian coordinates  (Angst):
   7.34866371  7.83137745  8.08987339
   8.16899400  7.34845282  8.46083761
   6.53036885  7.34831811  8.46545088
   7.34974770  8.76704147  8.50058311
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  203269

 maximum and minimum number of plane-waves per node :    203269   203269

 maximum number of plane-waves:    203269
 maximum index in each direction: 
   IXMAX=   36   IYMAX=   36   IZMAX=   36
   IXMIN=  -36   IYMIN=  -36   IZMIN=  -36


 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   424288. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1097. kBytes
   fftplans  :      43557. kBytes
   grid      :     343104. kBytes
   one-center:         24. kBytes
   wavefun   :       6506. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 73   NGY = 73   NGZ = 73
  (NGX  =300   NGY  =300   NGZ  =300)
  gives a total of 389017 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization       4.0000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         5039
 Maximum index for augmentation-charges          181 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.089
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0024: real time      0.0024


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




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


    POTLOK:  cpu time      2.8418: real time      3.2655
    SETDIJ:  cpu time      0.0394: real time      0.0396
     EDDAV:  cpu time      4.5446: real time      7.2349
       DOS:  cpu time      0.0023: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.4281: real time     10.5428

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.4422677E+02  (-0.1410245E+03)
 number of electron       8.0000000 magnetization       4.0000000
 augmentation part        8.0000000 magnetization       4.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -382.33856271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.73006999
  PAW double counting   =       210.17925320     -211.38920522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -74.45785350
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        44.22676791 eV

  energy without entropy =       44.22676791  energy(sigma->0) =       44.22676791


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




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


     EDDAV:  cpu time      4.3750: real time      6.9475
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      4.3753: real time      6.9478

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.5554292E+02  (-0.4954205E+02)
 number of electron       8.0000000 magnetization       4.0000000
 augmentation part        8.0000000 magnetization       4.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -382.33856271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.73006999
  PAW double counting   =       210.17925320     -211.38920522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.00077045
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.31614904 eV

  energy without entropy =      -11.31614904  energy(sigma->0) =      -11.31614904


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




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


     EDDAV:  cpu time      3.1961: real time      4.3579
       DOS:  cpu time      0.0003: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      3.1963: real time      4.3581

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.5908704E+01  (-0.5908704E+01)
 number of electron       8.0000000 magnetization       4.0000000
 augmentation part        8.0000000 magnetization       4.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -382.33856271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.73006999
  PAW double counting   =       210.17925320     -211.38920522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -135.90947417
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.22485276 eV

  energy without entropy =      -17.22485276  energy(sigma->0) =      -17.22485276


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




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


     EDDAV:  cpu time      3.0555: real time      3.3500
       DOS:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0559: real time      3.3504

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.9201045E-01  (-0.9201045E-01)
 number of electron       8.0000000 magnetization       4.0000000
 augmentation part        8.0000000 magnetization       4.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -382.33856271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.73006999
  PAW double counting   =       210.17925320     -211.38920522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -136.00148462
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.31686321 eV

  energy without entropy =      -17.31686321  energy(sigma->0) =      -17.31686321


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




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


     EDDAV:  cpu time      4.1506: real time      4.8237
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.7830: real time      0.8122
    MIXING:  cpu time      0.0569: real time      0.0575
    --------------------------------------------
      LOOP:  cpu time      4.9913: real time      5.6941

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.9570968E-03  (-0.9570968E-03)
 number of electron       8.0000002 magnetization       3.4250870
 augmentation part        0.4122369 magnetization       3.4034759

 Broyden mixing:
  rms(total) = 0.15353E+01    rms(broyden)= 0.15350E+01
  rms(prec ) = 0.16083E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -382.33856271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.73006999
  PAW double counting   =       210.17925320     -211.38920522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -136.00244171
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.31782030 eV

  energy without entropy =      -17.31782030  energy(sigma->0) =      -17.31782030


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




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


    POTLOK:  cpu time      2.0595: real time      2.0716
    SETDIJ:  cpu time      0.0324: real time      0.0325
    EDDIAG:  cpu time      0.6778: real time      0.6823
  RMM-DIIS:  cpu time      2.5258: real time      2.5448
    ORTHCH:  cpu time      0.0412: real time      0.0414
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.8220: real time      0.8278
    MIXING:  cpu time      0.0589: real time      0.0592
    --------------------------------------------
      LOOP:  cpu time      6.2192: real time      6.2613

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1188031E+02  (-0.2211354E+01)
 number of electron       8.0000002 magnetization       2.9153576
 augmentation part        0.3465650 magnetization       2.8515201

 Broyden mixing:
  rms(total) = 0.53392E+00    rms(broyden)= 0.53383E+00
  rms(prec ) = 0.56979E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9214
  0.9214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -408.50719625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.43383088
  PAW double counting   =       352.04079011     -353.51464020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.39335651
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.43750582 eV

  energy without entropy =       -5.43750582  energy(sigma->0) =       -5.43750582


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




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


    POTLOK:  cpu time      2.4411: real time      2.4613
    SETDIJ:  cpu time      0.0367: real time      0.0370
    EDDIAG:  cpu time      0.8156: real time      1.3913
  RMM-DIIS:  cpu time      2.6647: real time      2.6908
    ORTHCH:  cpu time      0.0418: real time      0.0420
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.8377: real time      0.8427
    MIXING:  cpu time      0.0624: real time      0.0628
    --------------------------------------------
      LOOP:  cpu time      6.9018: real time      7.5298

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.9598479E+01  (-0.1394817E+01)
 number of electron       8.0000002 magnetization       2.5809902
 augmentation part        0.3107921 magnetization       2.5244701

 Broyden mixing:
  rms(total) = 0.37696E+00    rms(broyden)= 0.37687E+00
  rms(prec ) = 0.38923E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8690
  0.9338  0.8042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -420.59644501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.53657965
  PAW double counting   =       465.56936885     -467.13159863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.91695556
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.03598455 eV

  energy without entropy =      -15.03598455  energy(sigma->0) =      -15.03598455


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




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


    POTLOK:  cpu time      2.2326: real time      2.2557
    SETDIJ:  cpu time      0.0329: real time      0.0331
    EDDIAG:  cpu time      0.6930: real time      0.6992
  RMM-DIIS:  cpu time      2.5226: real time      2.5498
    ORTHCH:  cpu time      0.0404: real time      0.0406
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.7836: real time      0.7883
    MIXING:  cpu time      0.0582: real time      0.0589
    --------------------------------------------
      LOOP:  cpu time      6.3649: real time      6.4273

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.5631618E+00  (-0.3541730E+00)
 number of electron       8.0000001 magnetization       2.3320584
 augmentation part        0.2859622 magnetization       2.3019885

 Broyden mixing:
  rms(total) = 0.39576E+00    rms(broyden)= 0.39565E+00
  rms(prec ) = 0.41016E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6652
  0.7974  0.7974  0.4008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.42623806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.29215509
  PAW double counting   =       511.11929579     -512.68075962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.40666572
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.59914637 eV

  energy without entropy =      -15.59914637  energy(sigma->0) =      -15.59914637


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




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


    POTLOK:  cpu time      2.1465: real time      2.1650
    SETDIJ:  cpu time      0.0161: real time      0.0163
    EDDIAG:  cpu time      0.7415: real time      0.9831
  RMM-DIIS:  cpu time      2.5168: real time      2.5395
    ORTHCH:  cpu time      0.0409: real time      0.0411
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8658: real time      0.8720
    MIXING:  cpu time      0.0535: real time      0.0539
    --------------------------------------------
      LOOP:  cpu time      6.3828: real time      6.6726

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.5795956E+00  (-0.7388425E-01)
 number of electron       8.0000001 magnetization       1.3550145
 augmentation part        0.2992513 magnetization       1.3343818

 Broyden mixing:
  rms(total) = 0.21342E+00    rms(broyden)= 0.21341E+00
  rms(prec ) = 0.22124E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3028
  2.2395  1.5841  0.5966  0.7909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -417.92502048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.55857002
  PAW double counting   =       521.41315461     -522.93372112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -102.79479119
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.17874201 eV

  energy without entropy =      -16.17874201  energy(sigma->0) =      -16.17874201


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




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


    POTLOK:  cpu time      2.4647: real time      2.4924
    SETDIJ:  cpu time      0.0177: real time      0.0180
    EDDIAG:  cpu time      0.7863: real time      0.8048
  RMM-DIIS:  cpu time      3.0523: real time      3.0914
    ORTHCH:  cpu time      0.0439: real time      0.0443
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9073: real time      0.9142
    MIXING:  cpu time      0.0574: real time      0.0579
    --------------------------------------------
      LOOP:  cpu time      7.3300: real time      7.4235

 eigenvalue-minimisations  :   133
 total energy-change (2. order) :-0.2547787E+01  (-0.3435620E+00)
 number of electron       8.0000002 magnetization       1.3742248
 augmentation part        0.3288623 magnetization       1.3765128

 Broyden mixing:
  rms(total) = 0.36466E+00    rms(broyden)= 0.36459E+00
  rms(prec ) = 0.38835E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0958
  2.2141  1.1504  0.7211  0.7211  0.6721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -415.88472930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.61084812
  PAW double counting   =       599.21734290     -600.68446949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.48858774
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.72652936 eV

  energy without entropy =      -18.72652936  energy(sigma->0) =      -18.72652936


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




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


    POTLOK:  cpu time      2.4690: real time      2.4916
    SETDIJ:  cpu time      0.0326: real time      0.0330
    EDDIAG:  cpu time      0.6873: real time      0.6958
  RMM-DIIS:  cpu time      2.5267: real time      2.5569
    ORTHCH:  cpu time      0.0413: real time      0.0417
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8761: real time      0.8833
    MIXING:  cpu time      0.0513: real time      0.0517
    --------------------------------------------
      LOOP:  cpu time      6.6848: real time      6.7545

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2615136E+00  (-0.5281630E-01)
 number of electron       8.0000002 magnetization       1.3267406
 augmentation part        0.3136088 magnetization       1.3248626

 Broyden mixing:
  rms(total) = 0.18915E+00    rms(broyden)= 0.18914E+00
  rms(prec ) = 0.20095E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9816
  2.1112  1.2545  0.6336  0.6336  0.7052  0.5517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -419.75115761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.84513419
  PAW double counting   =       600.77068258     -602.28223267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -101.55050836
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.46501573 eV

  energy without entropy =      -18.46501573  energy(sigma->0) =      -18.46501573


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




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


    POTLOK:  cpu time      2.1562: real time      2.1765
    SETDIJ:  cpu time      0.0337: real time      0.0339
    EDDIAG:  cpu time      0.6737: real time      0.6814
  RMM-DIIS:  cpu time      2.5247: real time      2.5536
    ORTHCH:  cpu time      0.0462: real time      0.0465
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.8181: real time      0.8231
    MIXING:  cpu time      0.0617: real time      0.0620
    --------------------------------------------
      LOOP:  cpu time      6.3170: real time      6.3798

 eigenvalue-minimisations  :   129
 total energy-change (2. order) : 0.2136987E-01  (-0.1649477E-01)
 number of electron       8.0000002 magnetization       1.1554551
 augmentation part        0.3075492 magnetization       1.1543627

 Broyden mixing:
  rms(total) = 0.12612E+00    rms(broyden)= 0.12609E+00
  rms(prec ) = 0.13327E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0459
  1.9008  1.3800  0.9144  0.9144  0.7726  0.7726  0.6663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -420.54653113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.87838813
  PAW double counting   =       597.33521721     -598.85324256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.76054367
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.44364586 eV

  energy without entropy =      -18.44364586  energy(sigma->0) =      -18.44364586


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




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


    POTLOK:  cpu time      2.2309: real time      2.2591
    SETDIJ:  cpu time      0.0199: real time      0.0203
    EDDIAG:  cpu time      0.7021: real time      0.7082
  RMM-DIIS:  cpu time      2.6011: real time      2.6304
    ORTHCH:  cpu time      0.0418: real time      0.0421
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.9055: real time      0.9120
    MIXING:  cpu time      0.0564: real time      0.0567
    --------------------------------------------
      LOOP:  cpu time      6.5594: real time      6.6305

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1395313E+00  (-0.1305048E-01)
 number of electron       8.0000002 magnetization       0.7754536
 augmentation part        0.3014969 magnetization       0.7725608

 Broyden mixing:
  rms(total) = 0.55192E-01    rms(broyden)= 0.55182E-01
  rms(prec ) = 0.58505E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0515
  1.8912  1.4921  0.9915  0.9915  0.9575  0.7103  0.7103  0.6679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.57543721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.78443436
  PAW double counting   =       589.14122369     -590.66999797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.76646618
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.58317715 eV

  energy without entropy =      -18.58317715  energy(sigma->0) =      -18.58317715


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




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


    POTLOK:  cpu time      2.3701: real time      2.3931
    SETDIJ:  cpu time      0.0193: real time      0.0196
    EDDIAG:  cpu time      0.7077: real time      0.7147
  RMM-DIIS:  cpu time      2.6484: real time      2.6744
    ORTHCH:  cpu time      0.0420: real time      0.0423
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.8935: real time      0.8997
    MIXING:  cpu time      0.0653: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time      6.7472: real time      6.8101

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.2664415E+00  (-0.1291248E-01)
 number of electron       8.0000001 magnetization       0.4144510
 augmentation part        0.2958049 magnetization       0.4116192

 Broyden mixing:
  rms(total) = 0.29376E-01    rms(broyden)= 0.29336E-01
  rms(prec ) = 0.30924E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2211
  3.0670  1.4909  1.4909  1.0078  1.0078  0.8317  0.8317  0.6310  0.6310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -422.53583761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.57848413
  PAW double counting   =       586.37002331     -587.90463650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.86071812
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.84961864 eV

  energy without entropy =      -18.84961864  energy(sigma->0) =      -18.84961864


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




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


    POTLOK:  cpu time      2.2585: real time      2.2770
    SETDIJ:  cpu time      0.0183: real time      0.0186
    EDDIAG:  cpu time      0.6828: real time      0.6922
  RMM-DIIS:  cpu time      2.5272: real time      2.5518
    ORTHCH:  cpu time      0.0405: real time      0.0407
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8629: real time      0.8687
    MIXING:  cpu time      0.0597: real time      0.0600
    --------------------------------------------
      LOOP:  cpu time      6.4516: real time      6.5107

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.3295077E+00  (-0.3459482E-02)
 number of electron       8.0000001 magnetization       0.2249221
 augmentation part        0.2949369 magnetization       0.2226290

 Broyden mixing:
  rms(total) = 0.21996E-01    rms(broyden)= 0.21992E-01
  rms(prec ) = 0.23537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3192
  4.2430  2.0007  1.0043  1.0043  1.2059  0.7802  0.7802  0.8389  0.6671  0.6671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -422.65159466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.26462924
  PAW double counting   =       586.61894069     -588.15185026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.76231748
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.17912631 eV

  energy without entropy =      -19.17912631  energy(sigma->0) =      -19.17912631


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




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


    POTLOK:  cpu time      2.1820: real time      2.2019
    SETDIJ:  cpu time      0.0165: real time      0.0167
    EDDIAG:  cpu time      0.6862: real time      0.6958
  RMM-DIIS:  cpu time      2.6178: real time      2.6418
    ORTHCH:  cpu time      0.0417: real time      0.0420
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8765: real time      0.8822
    MIXING:  cpu time      0.0597: real time      0.0602
    --------------------------------------------
      LOOP:  cpu time      6.4818: real time      6.5420

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1761810E+00  (-0.3830248E-02)
 number of electron       8.0000001 magnetization       0.1078991
 augmentation part        0.2927601 magnetization       0.1061137

 Broyden mixing:
  rms(total) = 0.43825E-01    rms(broyden)= 0.43822E-01
  rms(prec ) = 0.46627E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3928
  4.7365  2.2065  1.4140  1.4140  1.0049  1.0049  0.7227  0.7227  0.7470  0.7470
  0.6004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -422.95589291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        29.10374914
  PAW double counting   =       584.49120481     -586.02660337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.47083113
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.35530730 eV

  energy without entropy =      -19.35530730  energy(sigma->0) =      -19.35530730


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




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


    POTLOK:  cpu time      2.2638: real time      2.2881
    SETDIJ:  cpu time      0.0210: real time      0.0213
    EDDIAG:  cpu time      0.7053: real time      0.7146
  RMM-DIIS:  cpu time      2.6060: real time      2.6428
    ORTHCH:  cpu time      0.0419: real time      0.0423
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8575: real time      0.8628
    MIXING:  cpu time      0.0620: real time      0.0625
    --------------------------------------------
      LOOP:  cpu time      6.5588: real time      6.6358

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.9672150E-01  (-0.1021749E-02)
 number of electron       8.0000001 magnetization       0.0534133
 augmentation part        0.2937410 magnetization       0.0523292

 Broyden mixing:
  rms(total) = 0.22627E-01    rms(broyden)= 0.22626E-01
  rms(prec ) = 0.24295E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4522
  5.6333  2.6295  1.4156  1.4156  0.9819  0.9819  0.8871  0.8871  0.6636  0.6636
  0.6206  0.6470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -422.39825177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.97849936
  PAW double counting   =       585.78505493     -587.31531755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.00507994
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.45202880 eV

  energy without entropy =      -19.45202880  energy(sigma->0) =      -19.45202880


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




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


    POTLOK:  cpu time      2.4763: real time      2.4957
    SETDIJ:  cpu time      0.0195: real time      0.0199
    EDDIAG:  cpu time      0.6891: real time      0.6983
  RMM-DIIS:  cpu time      2.5266: real time      2.5461
    ORTHCH:  cpu time      0.0405: real time      0.0408
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8199: real time      0.8252
    MIXING:  cpu time      0.0595: real time      0.0600
    --------------------------------------------
      LOOP:  cpu time      6.6328: real time      6.6874

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4453970E-01  (-0.5687788E-03)
 number of electron       8.0000001 magnetization       0.0192722
 augmentation part        0.2944793 magnetization       0.0184164

 Broyden mixing:
  rms(total) = 0.13718E-01    rms(broyden)= 0.13717E-01
  rms(prec ) = 0.14792E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4945
  6.3216  2.8525  1.5456  1.5456  0.9831  0.9831  1.0106  0.7492  0.7492  0.7245
  0.7245  0.6365  0.6032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -422.23525643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.92668043
  PAW double counting   =       586.78115708     -588.31047313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.16174260
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.49656850 eV

  energy without entropy =      -19.49656850  energy(sigma->0) =      -19.49656850


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




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


    POTLOK:  cpu time      2.4450: real time      2.4648
    SETDIJ:  cpu time      0.0186: real time      0.0189
    EDDIAG:  cpu time      0.6808: real time      0.6893
  RMM-DIIS:  cpu time      2.5191: real time      2.5399
    ORTHCH:  cpu time      0.0418: real time      0.0421
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8598: real time      0.8656
    MIXING:  cpu time      0.0698: real time      0.0703
    --------------------------------------------
      LOOP:  cpu time      6.6363: real time      6.6925

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2598980E-01  (-0.8150879E-03)
 number of electron       8.0000001 magnetization       0.0112290
 augmentation part        0.2960884 magnetization       0.0109649

 Broyden mixing:
  rms(total) = 0.68519E-02    rms(broyden)= 0.68480E-02
  rms(prec ) = 0.72787E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4600
  6.4383  2.8571  1.5808  1.5808  0.9876  0.9876  1.0772  0.7570  0.7570  0.8127
  0.6937  0.6314  0.6391  0.6391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.84060955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.88141011
  PAW double counting   =       586.98383451     -588.51029891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.53996062
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.52255830 eV

  energy without entropy =      -19.52255830  energy(sigma->0) =      -19.52255830


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




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


    POTLOK:  cpu time      2.2721: real time      2.2933
    SETDIJ:  cpu time      0.0225: real time      0.0230
    EDDIAG:  cpu time      0.7057: real time      0.7152
  RMM-DIIS:  cpu time      2.6225: real time      2.6502
    ORTHCH:  cpu time      0.0418: real time      0.0421
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.8791: real time      0.8850
    MIXING:  cpu time      0.0663: real time      0.0668
    --------------------------------------------
      LOOP:  cpu time      6.6116: real time      6.6772

 eigenvalue-minimisations  :   129
 total energy-change (2. order) :-0.7567972E-02  (-0.1342052E-03)
 number of electron       8.0000001 magnetization       0.0017804
 augmentation part        0.2963577 magnetization       0.0017326

 Broyden mixing:
  rms(total) = 0.79447E-02    rms(broyden)= 0.79422E-02
  rms(prec ) = 0.85321E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5366
  6.6162  2.6726  2.6726  2.0075  0.9794  0.9794  1.2750  0.9116  0.9116  0.7563
  0.7563  0.6725  0.6725  0.6237  0.5421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.78541508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87023275
  PAW double counting   =       586.08847843     -587.61535011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.59113843
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53012628 eV

  energy without entropy =      -19.53012628  energy(sigma->0) =      -19.53012628


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




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


    POTLOK:  cpu time      2.2187: real time      2.2394
    SETDIJ:  cpu time      0.0188: real time      0.0191
    EDDIAG:  cpu time      0.6892: real time      0.6982
  RMM-DIIS:  cpu time      2.5157: real time      2.5422
    ORTHCH:  cpu time      0.0411: real time      0.0414
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8164: real time      0.8212
    MIXING:  cpu time      0.0622: real time      0.0626
    --------------------------------------------
      LOOP:  cpu time      6.3635: real time      6.4254

 eigenvalue-minimisations  :   129
 total energy-change (2. order) :-0.6322986E-02  (-0.3513674E-04)
 number of electron       8.0000001 magnetization      -0.0000048
 augmentation part        0.2963174 magnetization       0.0000414

 Broyden mixing:
  rms(total) = 0.64020E-02    rms(broyden)= 0.64017E-02
  rms(prec ) = 0.68951E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4999
  6.6764  2.7934  2.7934  1.5976  1.5976  0.9780  0.9780  1.0461  0.7638  0.7638
  0.7451  0.7451  0.6277  0.6277  0.6083  0.6559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.78049630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86252794
  PAW double counting   =       585.09617493     -586.62379013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.59393186
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53644926 eV

  energy without entropy =      -19.53644926  energy(sigma->0) =      -19.53644926


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




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


    POTLOK:  cpu time      2.1440: real time      2.1715
    SETDIJ:  cpu time      0.0181: real time      0.0184
    EDDIAG:  cpu time      0.6828: real time      0.6914
  RMM-DIIS:  cpu time      2.5116: real time      2.5350
    ORTHCH:  cpu time      0.0418: real time      0.0422
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8647: real time      0.8701
    MIXING:  cpu time      0.0656: real time      0.0660
    --------------------------------------------
      LOOP:  cpu time      6.3290: real time      6.3951

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1041415E-02  (-0.6716518E-05)
 number of electron       8.0000001 magnetization      -0.0018794
 augmentation part        0.2961883 magnetization      -0.0018381

 Broyden mixing:
  rms(total) = 0.43582E-02    rms(broyden)= 0.43580E-02
  rms(prec ) = 0.47147E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5362
  6.8723  3.4270  2.6963  1.6387  1.6387  0.9832  0.9832  1.1213  0.9133  0.9133
  0.9474  0.7676  0.6939  0.6939  0.6381  0.6381  0.5482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.82990153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86405614
  PAW double counting   =       585.30173745     -586.82973759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.54671131
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53749068 eV

  energy without entropy =      -19.53749068  energy(sigma->0) =      -19.53749068


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      2.4229: real time      2.4451
    SETDIJ:  cpu time      0.0169: real time      0.0171
    EDDIAG:  cpu time      0.6984: real time      0.7081
  RMM-DIIS:  cpu time      2.6267: real time      2.6560
    ORTHCH:  cpu time      0.0437: real time      0.0440
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.9054: real time      0.9115
    MIXING:  cpu time      0.0700: real time      0.0706
    --------------------------------------------
      LOOP:  cpu time      6.7844: real time      6.8530

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.3742945E-04  (-0.2479440E-04)
 number of electron       8.0000001 magnetization      -0.0018032
 augmentation part        0.2958390 magnetization      -0.0017725

 Broyden mixing:
  rms(total) = 0.78264E-03    rms(broyden)= 0.78089E-03
  rms(prec ) = 0.91754E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5164
  6.9031  3.5083  2.3699  1.9643  1.9643  0.9836  0.9836  1.3196  1.0371  0.8256
  0.8256  0.7285  0.7285  0.6578  0.6578  0.6780  0.5925  0.5668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.90208282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86777769
  PAW double counting   =       585.55543755     -587.08388826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47783842
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53752811 eV

  energy without entropy =      -19.53752811  energy(sigma->0) =      -19.53752811


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      2.5331: real time      2.5546
    SETDIJ:  cpu time      0.0190: real time      0.0192
    EDDIAG:  cpu time      0.7152: real time      0.7275
  RMM-DIIS:  cpu time      2.6177: real time      2.6446
    ORTHCH:  cpu time      0.0424: real time      0.0427
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8154: real time      0.8203
    MIXING:  cpu time      0.0683: real time      0.0687
    --------------------------------------------
      LOOP:  cpu time      6.8115: real time      6.8782

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.4758575E-04  (-0.4335937E-05)
 number of electron       8.0000001 magnetization      -0.0018592
 augmentation part        0.2957953 magnetization      -0.0018527

 Broyden mixing:
  rms(total) = 0.59806E-03    rms(broyden)= 0.59650E-03
  rms(prec ) = 0.70408E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5328
  6.9551  3.5725  2.3884  2.3884  1.6766  1.6766  0.9827  0.9827  1.1378  0.8756
  0.8756  0.9114  0.7434  0.7434  0.7033  0.7033  0.6396  0.5833  0.5833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.90513533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86810178
  PAW double counting   =       585.77560150     -587.30387194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47533785
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53757569 eV

  energy without entropy =      -19.53757569  energy(sigma->0) =      -19.53757569


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      2.1381: real time      2.1598
    SETDIJ:  cpu time      0.0166: real time      0.0169
    EDDIAG:  cpu time      0.6841: real time      0.6930
  RMM-DIIS:  cpu time      2.5120: real time      2.5362
    ORTHCH:  cpu time      0.0414: real time      0.0417
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8517: real time      0.8574
    MIXING:  cpu time      0.0750: real time      0.0756
    --------------------------------------------
      LOOP:  cpu time      6.3204: real time      6.3822

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1350770E-03  (-0.4310397E-05)
 number of electron       8.0000001 magnetization      -0.0013123
 augmentation part        0.2956797 magnetization      -0.0013197

 Broyden mixing:
  rms(total) = 0.12048E-02    rms(broyden)= 0.12046E-02
  rms(prec ) = 0.12952E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5291
  6.9563  3.8378  2.4805  2.4805  1.7650  1.7650  0.9827  0.9827  1.1530  1.1530
  0.8433  0.8433  0.7356  0.7356  0.7277  0.6793  0.6793  0.5968  0.5968  0.5877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.92063085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86850581
  PAW double counting   =       585.73060421     -587.25899593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.46026016
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53771077 eV

  energy without entropy =      -19.53771077  energy(sigma->0) =      -19.53771077


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      2.1274: real time      2.1480
    SETDIJ:  cpu time      0.0188: real time      0.0191
    EDDIAG:  cpu time      0.6779: real time      0.6868
  RMM-DIIS:  cpu time      2.6240: real time      2.6537
    ORTHCH:  cpu time      0.0427: real time      0.0430
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8972: real time      0.9041
    MIXING:  cpu time      0.0739: real time      0.0743
    --------------------------------------------
      LOOP:  cpu time      6.4624: real time      6.5293

 eigenvalue-minimisations  :   122
 total energy-change (2. order) :-0.1472112E-03  (-0.5955753E-06)
 number of electron       8.0000001 magnetization      -0.0008812
 augmentation part        0.2956925 magnetization      -0.0008842

 Broyden mixing:
  rms(total) = 0.92191E-03    rms(broyden)= 0.92188E-03
  rms(prec ) = 0.99243E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5522
  6.9662  4.1510  2.6838  2.1843  2.0867  2.0867  1.4986  0.9828  0.9828  1.1457
  0.8586  0.8586  0.8037  0.8037  0.7011  0.7011  0.6850  0.6454  0.6454  0.5622
  0.5622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.90964024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86781251
  PAW double counting   =       585.74249504     -587.27081132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47078013
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53785798 eV

  energy without entropy =      -19.53785798  energy(sigma->0) =      -19.53785798


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      2.2923: real time      2.3201
    SETDIJ:  cpu time      0.0211: real time      0.0214
    EDDIAG:  cpu time      0.7208: real time      0.7335
  RMM-DIIS:  cpu time      2.6346: real time      2.6566
    ORTHCH:  cpu time      0.0475: real time      0.0478
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8687: real time      0.8747
    MIXING:  cpu time      0.0829: real time      0.0835
    --------------------------------------------
      LOOP:  cpu time      6.6683: real time      6.7380

 eigenvalue-minimisations  :   122
 total energy-change (2. order) :-0.1363901E-03  (-0.2941483E-06)
 number of electron       8.0000001 magnetization      -0.0005437
 augmentation part        0.2957125 magnetization      -0.0005470

 Broyden mixing:
  rms(total) = 0.67540E-03    rms(broyden)= 0.67539E-03
  rms(prec ) = 0.72474E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5451
  6.9801  4.3380  2.8371  2.3054  2.0905  2.0905  1.3982  0.9826  0.9826  1.2509
  0.9081  0.9081  0.8358  0.8358  0.7278  0.7278  0.6706  0.6706  0.6691  0.6212
  0.5809  0.5809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.90295102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86727939
  PAW double counting   =       585.74338448     -587.27169903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.47707434
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53799437 eV

  energy without entropy =      -19.53799437  energy(sigma->0) =      -19.53799437


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      2.4295: real time      2.4506
    SETDIJ:  cpu time      0.0189: real time      0.0192
    EDDIAG:  cpu time      0.6810: real time      0.6898
  RMM-DIIS:  cpu time      2.5091: real time      2.5305
    ORTHCH:  cpu time      0.0484: real time      0.0488
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8364: real time      0.8418
    MIXING:  cpu time      0.0879: real time      0.0884
    --------------------------------------------
      LOOP:  cpu time      6.6119: real time      6.6697

 eigenvalue-minimisations  :   122
 total energy-change (2. order) :-0.1038307E-03  (-0.3707776E-06)
 number of electron       8.0000001 magnetization      -0.0002141
 augmentation part        0.2957412 magnetization      -0.0002171

 Broyden mixing:
  rms(total) = 0.28180E-03    rms(broyden)= 0.28177E-03
  rms(prec ) = 0.30564E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6683
  7.0293  5.8992  3.4483  2.4715  2.4715  1.7847  1.7847  1.7815  0.9827  0.9827
  1.0872  0.8627  0.8627  0.8319  0.8319  0.6925  0.6925  0.7267  0.7267  0.6505
  0.6304  0.5698  0.5698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.89658246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86679969
  PAW double counting   =       585.76153143     -587.28982018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.48309283
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53809820 eV

  energy without entropy =      -19.53809820  energy(sigma->0) =      -19.53809820


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      2.3848: real time      2.4099
    SETDIJ:  cpu time      0.0196: real time      0.0199
    EDDIAG:  cpu time      0.6776: real time      0.6866
  RMM-DIIS:  cpu time      2.5368: real time      2.5589
    ORTHCH:  cpu time      0.0423: real time      0.0427
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8987: real time      0.9052
    MIXING:  cpu time      0.0905: real time      0.0911
    --------------------------------------------
      LOOP:  cpu time      6.6519: real time      6.7159

 eigenvalue-minimisations  :   122
 total energy-change (2. order) :-0.5568763E-04  (-0.4223169E-06)
 number of electron       8.0000001 magnetization      -0.0001834
 augmentation part        0.2957748 magnetization      -0.0001833

 Broyden mixing:
  rms(total) = 0.16745E-03    rms(broyden)= 0.16735E-03
  rms(prec ) = 0.17601E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6646
  7.1410  6.3654  3.5334  2.4213  2.4213  2.2253  1.6620  1.6620  0.9827  0.9827
  1.1611  0.8717  0.8717  0.8561  0.8561  0.7498  0.7498  0.6884  0.6884  0.6584
  0.6225  0.6225  0.5785  0.5785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.89030380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86638350
  PAW double counting   =       585.75450288     -587.28276574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.48903688
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53815389 eV

  energy without entropy =      -19.53815389  energy(sigma->0) =      -19.53815389


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      2.3147: real time      2.3379
    SETDIJ:  cpu time      0.0217: real time      0.0221
    EDDIAG:  cpu time      0.7129: real time      0.7239
  RMM-DIIS:  cpu time      2.6427: real time      2.6721
    ORTHCH:  cpu time      0.0428: real time      0.0432
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      5.7359: real time      5.8003

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.3679100E-05  (-0.6676517E-07)
 number of electron       8.0000001 magnetization      -0.0001834
 augmentation part        0.2957748 magnetization      -0.0001833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02885770
  Ewald energy   TEWEN  =       172.48006936
  -Hartree energ DENC   =      -421.89072861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86637009
  PAW double counting   =       585.73121468     -587.25947238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -99.48860750
  atomic energy  EATOM  =       301.99413909
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53815757 eV

  energy without entropy =      -19.53815757  energy(sigma->0) =      -19.53815757


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




 average (electrostatic) potential at core
  the test charge radii are     0.7089  0.5201
  (the norm of the test charge is              1.0000)
       1 -72.8058       2 -43.2356       3 -43.2343       4 -43.2338
 
 
 
 E-fermi :  -6.0872     XC(G=0):  -0.1146     alpha+bet : -0.0212

 Fermi energy:        -6.0871718959

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1271      1.00000
      2     -11.2383      1.00000
      3     -11.2373      1.00000
      4      -6.1416      1.00000
      5      -0.7557      0.00000
      6       0.0216      0.00000
      7       0.2691      0.00000
      8       0.2695      0.00000
      9       0.3116      0.00000
     10       0.3340      0.00000
     11       0.3534      0.00000
     12       0.4992      0.00000
     13       0.5384      0.00000
     14       0.5389      0.00000
     15       0.6216      0.00000
     16       0.7001      0.00000
     17       0.7133      0.00000
     18       0.7136      0.00000
     19       0.7175      0.00000
     20       0.7201      0.00000
     21       0.7264      0.00000
     22       0.7357      0.00000
     23       0.7357      0.00000
     24       0.9757      0.00000
     25       0.9759      0.00000
     26       0.9758      0.00000
     27       1.0366      0.00000
     28       1.0666      0.00000
     29       1.0773      0.00000
     30       1.0779      0.00000
     31       1.1232      0.00000
     32       1.3331      0.00000
 Fermi energy:        -6.0871718959

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1271      1.00000
      2     -11.2383      1.00000
      3     -11.2373      1.00000
      4      -6.1416      1.00000
      5      -0.7647      0.00000
      6       0.0279      0.00000
      7       0.2479      0.00000
      8       0.2482      0.00000
      9       0.2944      0.00000
     10       0.3325      0.00000
     11       0.3538      0.00000
     12       0.5011      0.00000
     13       0.5415      0.00000
     14       0.5420      0.00000
     15       0.6168      0.00000
     16       0.7008      0.00000
     17       0.7044      0.00000
     18       0.7048      0.00000
     19       0.7075      0.00000
     20       0.7208      0.00000
     21       0.7249      0.00000
     22       0.7343      0.00000
     23       0.7344      0.00000
     24       0.9792      0.00000
     25       0.9864      0.00000
     26       0.9876      0.00000
     27       1.0424      0.00000
     28       1.0594      0.00000
     29       1.0692      0.00000
     30       1.0694      0.00000
     31       1.1174      0.00000
     32       1.3345      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 13.831  16.606   0.000  -0.005  -0.000   0.001  -0.020  -0.000
 16.606  19.940   0.000  -0.007  -0.000   0.001  -0.025  -0.000
  0.000   0.000  -7.204  -0.002   0.000  -9.961  -0.003   0.000
 -0.005  -0.007  -0.002  -7.138   0.000  -0.003  -9.858   0.000
 -0.000  -0.000   0.000   0.000  -7.204   0.000   0.000  -9.962
  0.001   0.001  -9.961  -0.003   0.000 -13.119  -0.004   0.000
 -0.020  -0.025  -0.003  -9.858   0.000  -0.004 -12.958   0.000
 -0.000  -0.000   0.000   0.000  -9.962   0.000   0.000 -13.119
 pseudopotential strength for first ion, spin component:           2
 13.831  16.606   0.000  -0.005  -0.000   0.001  -0.020  -0.000
 16.606  19.940   0.000  -0.007  -0.000   0.001  -0.025  -0.000
  0.000   0.000  -7.204  -0.002   0.000  -9.961  -0.003   0.000
 -0.005  -0.007  -0.002  -7.138   0.000  -0.003  -9.858   0.000
 -0.000  -0.000   0.000   0.000  -7.204   0.000   0.000  -9.962
  0.001   0.001  -9.961  -0.003   0.000 -13.119  -0.004   0.000
 -0.020  -0.025  -0.003  -9.858   0.000  -0.004 -12.958   0.000
 -0.000  -0.000   0.000   0.000  -9.962   0.000   0.000 -13.119
 total augmentation occupancy for first ion, spin component:           1
  7.304  -3.342  -0.032   1.213   0.004   0.009  -0.345  -0.001
 -3.342   1.648   0.028  -1.068  -0.003  -0.006   0.224   0.001
 -0.032   0.028   2.641   0.006  -0.000  -0.578  -0.006   0.000
  1.213  -1.068   0.006   2.412  -0.001  -0.006  -0.342   0.001
  0.004  -0.003  -0.000  -0.001   2.642   0.000   0.001  -0.578
  0.009  -0.006  -0.578  -0.006   0.000   0.126   0.002   0.000
 -0.345   0.224  -0.006  -0.342   0.001   0.002   0.053  -0.000
 -0.001   0.001   0.000   0.001  -0.578   0.000  -0.000   0.126
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    CHARGE:  cpu time      0.8935: real time      0.9004
    FORLOC:  cpu time      0.0527: real time      0.0530
    FORNL :  cpu time      0.9765: real time      0.9929
    STRESS:  cpu time      2.9131: real time      2.9609
    FORCOR:  cpu time      2.0426: real time      2.0607
    FORHAR:  cpu time      0.2552: real time      0.2572
    MIXING:  cpu time      0.0957: real time      0.0962
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      82.07805    82.01206     8.38994     0.00151     1.93604    -0.20357
  Hartree   145.33286   145.32263   131.24760     0.00138     0.37035    -0.03966
  E(xc)     -30.78132   -30.78152   -31.03422     0.00002     0.00668    -0.00071
  Local    -295.99676  -295.94110  -229.23015    -0.00333    -1.75412     0.18570
  n-local   -21.89358   -21.89413   -23.89831     0.00044     0.05317    -0.00593
  augment     1.17846     1.17868     1.76503    -0.00002    -0.01548     0.00174
  Kinetic   119.95971   119.97647   142.64396    -0.00191    -0.59902     0.06396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09372    -0.09807    -0.08729    -0.00191    -0.00238     0.00152
  in kB      -0.01877    -0.01964    -0.01748    -0.00038    -0.00048     0.00031
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E+00 -.129E+01 0.488E+02   -.229E+00 0.207E+01 -.781E+02   0.822E-01 -.771E+00 0.293E+02   0.577E-05 -.801E-04 0.204E-02
   -.576E+02 0.338E+02 -.225E+02   0.634E+02 -.372E+02 0.249E+02   -.581E+01 0.342E+01 -.239E+01   0.725E-03 -.435E-03 0.530E-03
   0.574E+02 0.338E+02 -.228E+02   -.632E+02 -.372E+02 0.252E+02   0.580E+01 0.342E+01 -.242E+01   -.722E-03 -.435E-03 0.534E-03
   -.662E-01 -.658E+02 -.253E+02   0.732E-01 0.724E+02 0.279E+02   -.699E-02 -.663E+01 -.267E+01   0.166E-05 0.821E-03 0.565E-03
 -----------------------------------------------------------------------------------------------
   -.589E-01 0.572E+00 -.218E+02   0.178E-14 -.142E-13 0.000E+00   0.589E-01 -.571E+00 0.218E+02   0.109E-04 -.128E-03 0.367E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.34866      7.83138      8.08987        -0.003489      0.004971      0.008359
      8.16899      7.34845      8.46084        -0.015693      0.008650     -0.000939
      6.53037      7.34832      8.46545         0.019216      0.011023     -0.002694
      7.34975      8.76704      8.50058        -0.000034     -0.024644     -0.004726
 -----------------------------------------------------------------------------------
    total drift:                               -0.000017      0.000196      0.000931


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53815757 eV

  energy  without entropy=      -19.53815757  energy(sigma->0) =      -19.53815757
 


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


    POTLOK:  cpu time      2.1308: real time      2.1489


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


 Finite differences:
   Step               POTIM =   1.500000000000000E-002
   Degrees of freedom DOF   =           12
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2788: real time      0.2862
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.3758: real time      0.8053
     LOOP+:  cpu time    196.7160: real time    207.5147


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




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


    POTLOK:  cpu time      2.0759: real time      2.0940
    SETDIJ:  cpu time      0.0310: real time      0.0315
     EDDAV:  cpu time      3.2564: real time      4.8356
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9357: real time      0.9423
    MIXING:  cpu time      0.0574: real time      0.0576
    --------------------------------------------
      LOOP:  cpu time      6.3572: real time      7.9619

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.6861856E-02  (-0.9489027E-01)
 number of electron       8.0000003 magnetization      -0.0000673
 augmentation part        0.2955859 magnetization      -0.0001034

  free energy =  -0.195312920318E+02  energy without entropy=  -0.195312920318E+02


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




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


    POTLOK:  cpu time      2.4761: real time      2.4953
    SETDIJ:  cpu time      0.0380: real time      0.0384
    EDDIAG:  cpu time      0.7407: real time      1.3277
  RMM-DIIS:  cpu time      2.5628: real time      2.5952
    ORTHCH:  cpu time      0.0438: real time      0.0441
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.8812: real time      0.8877
    MIXING:  cpu time      0.0521: real time      0.0525
    --------------------------------------------
      LOOP:  cpu time      6.7954: real time      7.4415

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2767714E-03  (-0.1011463E-02)
 number of electron       8.0000003 magnetization      -0.0000512
 augmentation part        0.2957701 magnetization      -0.0000617

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5716
  1.5716

  free energy =  -0.195315688033E+02  energy without entropy=  -0.195315688033E+02


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




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


    POTLOK:  cpu time      2.0946: real time      2.1162
    SETDIJ:  cpu time      0.0174: real time      0.0176
    EDDIAG:  cpu time      0.7022: real time      0.9144
  RMM-DIIS:  cpu time      2.5222: real time      2.5496
    ORTHCH:  cpu time      0.0419: real time      0.0423
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.8731: real time      0.8787
    MIXING:  cpu time      0.0534: real time      0.0537
    --------------------------------------------
      LOOP:  cpu time      6.3057: real time      6.5734

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2026898E-03  (-0.1904737E-03)
 number of electron       8.0000003 magnetization      -0.0000404
 augmentation part        0.2957863 magnetization      -0.0000539

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5254
  1.1136  1.9373

  free energy =  -0.195313661135E+02  energy without entropy=  -0.195313661135E+02


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




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


    POTLOK:  cpu time      2.1056: real time      2.1273
    SETDIJ:  cpu time      0.0159: real time      0.0161
    EDDIAG:  cpu time      0.6811: real time      0.6895
  RMM-DIIS:  cpu time      2.8844: real time      2.9156
    ORTHCH:  cpu time      0.0533: real time      0.0535
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8937: real time      0.8997
    MIXING:  cpu time      0.0519: real time      0.0522
    --------------------------------------------
      LOOP:  cpu time      6.6873: real time      6.7556

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.5243963E-04  (-0.5422409E-04)
 number of electron       8.0000003 magnetization      -0.0000356
 augmentation part        0.2958048 magnetization      -0.0000366

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3297
  1.6558  1.6558  0.6774

  free energy =  -0.195314185531E+02  energy without entropy=  -0.195314185531E+02


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




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


    POTLOK:  cpu time      2.2604: real time      2.2817
    SETDIJ:  cpu time      0.0221: real time      0.0224
    EDDIAG:  cpu time      0.7336: real time      1.0052
  RMM-DIIS:  cpu time      2.6285: real time      2.6512
    ORTHCH:  cpu time      0.0423: real time      0.0426
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8901: real time      0.8960
    MIXING:  cpu time      0.0519: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time      6.6292: real time      6.9519

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1505108E-04  (-0.5460146E-05)
 number of electron       8.0000003 magnetization      -0.0000240
 augmentation part        0.2958094 magnetization      -0.0000272

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5247
  2.2539  2.2539  0.8815  0.7095

  free energy =  -0.195314336042E+02  energy without entropy=  -0.195314336042E+02


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




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


    POTLOK:  cpu time      2.3124: real time      2.3290
    SETDIJ:  cpu time      0.0318: real time      0.0320
    EDDIAG:  cpu time      0.6758: real time      0.6829
  RMM-DIIS:  cpu time      2.5223: real time      2.5467
    ORTHCH:  cpu time      0.0420: real time      0.0424
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8400: real time      0.8461
    MIXING:  cpu time      0.0513: real time      0.0517
    --------------------------------------------
      LOOP:  cpu time      6.4762: real time      6.5314

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2281868E-04  (-0.1406254E-05)
 number of electron       8.0000003 magnetization      -0.0000190
 augmentation part        0.2958127 magnetization      -0.0000216

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4990
  2.7753  2.1182  0.9825  0.9484  0.6707

  free energy =  -0.195314564229E+02  energy without entropy=  -0.195314564229E+02


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




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


    POTLOK:  cpu time      2.0914: real time      2.1086
    SETDIJ:  cpu time      0.0203: real time      0.0205
    EDDIAG:  cpu time      0.6849: real time      0.6952
  RMM-DIIS:  cpu time      2.5852: real time      2.6087
    ORTHCH:  cpu time      0.0420: real time      0.0423
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      5.4253: real time      5.4769

 eigenvalue-minimisations  :   121
 total energy-change (2. order) :-0.5829480E-05  (-0.5030197E-06)
 number of electron       8.0000003 magnetization      -0.0000190
 augmentation part        0.2958127 magnetization      -0.0000216

  free energy =  -0.195314622523E+02  energy without entropy=  -0.195314622523E+02


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




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


    CHARGE:  cpu time      0.9134: real time      0.9206
    FORLOC:  cpu time      0.0400: real time      0.0402
    FORNL :  cpu time      0.9923: real time      1.0068
    STRESS:  cpu time      3.0234: real time      3.0718
    FORCOR:  cpu time      1.9278: real time      1.9453
    FORHAR:  cpu time      0.2756: real time      0.2783
    MIXING:  cpu time      0.0504: real time      0.0508
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      82.07728    82.01967     8.39306    -1.85417     1.91556     0.08411
  Hartree   145.33137   145.32001   131.24538    -0.17093     0.36970    -0.18161
  E(xc)     -30.78201   -30.78213   -31.03487    -0.00497     0.00669    -0.00386
  Local    -295.98739  -295.93977  -229.22969     1.39560    -1.74391     0.28658
  n-local   -21.89363   -21.89493   -23.89943     0.06389     0.05412    -0.04777
  augment     1.17781     1.17848     1.76504     0.00716    -0.01521     0.00155
  Kinetic   119.96076   119.97645   142.64584     0.24836    -0.59827     0.19492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08696    -0.09337    -0.08581    -0.31507    -0.01132     0.33393
  in kB      -0.01742    -0.01870    -0.01719    -0.06310    -0.00227     0.06688
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53146225 eV

  energy  without entropy=      -19.53146225  energy(sigma->0) =      -19.53146225
 
 d Force =-0.6672695E-02[-0.133E-01,-0.523E-04]  d Energy =-0.6695315E-02 0.226E-04
 d Force =-0.9976472E-02[-0.165E-01,-0.344E-02]  d Ewald  =-0.9976061E-02-0.411E-06


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


    POTLOK:  cpu time      2.1648: real time      2.1854


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


 Finite differences progress:
  Degree of freedom:   1/ 12
  Displacement:        1/  2
  Total:               1/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2745: real time      0.2832
    FEWALD:  cpu time      0.0033: real time      0.0034
    ORTHCH:  cpu time      0.4147: real time      1.1940
     LOOP+:  cpu time     54.7917: real time     58.7107


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




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


    POTLOK:  cpu time      2.3355: real time      2.3508
    SETDIJ:  cpu time      0.0262: real time      0.0266
     EDDAV:  cpu time      3.2436: real time      4.2791
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9044: real time      0.9109
    MIXING:  cpu time      0.0449: real time      0.0453
    --------------------------------------------
      LOOP:  cpu time      6.5556: real time      7.6137

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1646737E-02  (-0.3815780E+00)
 number of electron       8.0000001 magnetization      -0.0000142
 augmentation part        0.2954820 magnetization      -0.0000153

  free energy =  -0.195331031602E+02  energy without entropy=  -0.195331031602E+02


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




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


    POTLOK:  cpu time      2.4035: real time      2.4194
    SETDIJ:  cpu time      0.0217: real time      0.0220
    EDDIAG:  cpu time      1.2261: real time      1.2358
  RMM-DIIS:  cpu time      2.6539: real time      2.6843
    ORTHCH:  cpu time      0.0452: real time      0.0456
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9758: real time      0.9829
    MIXING:  cpu time      0.0491: real time      0.0494
    --------------------------------------------
      LOOP:  cpu time      7.3756: real time      7.4397

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1033126E-02  (-0.2417025E-02)
 number of electron       8.0000001 magnetization      -0.0000101
 augmentation part        0.2958018 magnetization      -0.0000200

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9636
  1.9636

  free energy =  -0.195320700342E+02  energy without entropy=  -0.195320700342E+02


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




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


    POTLOK:  cpu time      2.2428: real time      2.2617
    SETDIJ:  cpu time      0.0168: real time      0.0170
    EDDIAG:  cpu time      0.7001: real time      0.7083
  RMM-DIIS:  cpu time      2.5509: real time      2.5800
    ORTHCH:  cpu time      0.0514: real time      0.0517
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9263: real time      0.9328
    MIXING:  cpu time      0.0498: real time      0.0503
    --------------------------------------------
      LOOP:  cpu time      6.5388: real time      6.6025

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.7957524E-03  (-0.9065265E-03)
 number of electron       8.0000001 magnetization      -0.0000085
 augmentation part        0.2957891 magnetization      -0.0000031

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5308
  1.0601  2.0015

  free energy =  -0.195312742817E+02  energy without entropy=  -0.195312742817E+02


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




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


    POTLOK:  cpu time      2.0767: real time      2.0927
    SETDIJ:  cpu time      0.0196: real time      0.0199
    EDDIAG:  cpu time      0.6742: real time      0.6833
  RMM-DIIS:  cpu time      2.6526: real time      2.6779
    ORTHCH:  cpu time      0.0476: real time      0.0479
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.9281: real time      0.9348
    MIXING:  cpu time      0.0519: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time      6.4514: real time      6.5095

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1670319E-03  (-0.1351424E-03)
 number of electron       8.0000001 magnetization      -0.0000074
 augmentation part        0.2958160 magnetization      -0.0000144

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3355
  1.6680  1.6680  0.6705

  free energy =  -0.195314413136E+02  energy without entropy=  -0.195314413136E+02


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




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


    POTLOK:  cpu time      2.0532: real time      2.0679
    SETDIJ:  cpu time      0.0173: real time      0.0175
    EDDIAG:  cpu time      0.6812: real time      0.7358
  RMM-DIIS:  cpu time      2.6317: real time      2.6593
    ORTHCH:  cpu time      0.0432: real time      0.0436
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9722: real time      0.9796
    MIXING:  cpu time      0.0489: real time      0.0493
    --------------------------------------------
      LOOP:  cpu time      6.4483: real time      6.5537

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.3754979E-04  (-0.1203394E-04)
 number of electron       8.0000001 magnetization      -0.0000048
 augmentation part        0.2958032 magnetization      -0.0000074

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6239
  2.4452  2.4452  0.9180  0.6875

  free energy =  -0.195314788634E+02  energy without entropy=  -0.195314788634E+02


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




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


    POTLOK:  cpu time      2.4513: real time      2.4707
    SETDIJ:  cpu time      0.0378: real time      0.0381
    EDDIAG:  cpu time      0.7036: real time      0.7125
  RMM-DIIS:  cpu time      2.6262: real time      2.6572
    ORTHCH:  cpu time      0.0471: real time      0.0475
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.9648: real time      0.9723
    MIXING:  cpu time      0.0511: real time      0.0515
    --------------------------------------------
      LOOP:  cpu time      6.8820: real time      6.9500

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.6222810E-04  (-0.6323566E-05)
 number of electron       8.0000001 magnetization      -0.0000041
 augmentation part        0.2957881 magnetization      -0.0000053

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4743
  2.6848  1.9806  1.0253  1.0253  0.6555

  free energy =  -0.195315410915E+02  energy without entropy=  -0.195315410915E+02


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




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


    POTLOK:  cpu time      2.1329: real time      2.1499
    SETDIJ:  cpu time      0.0270: real time      0.0274
    EDDIAG:  cpu time      0.6763: real time      0.6847
  RMM-DIIS:  cpu time      2.5253: real time      2.5534
    ORTHCH:  cpu time      0.0423: real time      0.0426
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.4046: real time      5.4589

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.5456172E-05  (-0.1566786E-05)
 number of electron       8.0000001 magnetization      -0.0000041
 augmentation part        0.2957881 magnetization      -0.0000053

  free energy =  -0.195315465477E+02  energy without entropy=  -0.195315465477E+02


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




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


    CHARGE:  cpu time      0.9422: real time      0.9490
    FORLOC:  cpu time      0.0457: real time      0.0459
    FORNL :  cpu time      0.9441: real time      0.9542
    STRESS:  cpu time      2.8925: real time      2.9324
    FORCOR:  cpu time      1.8267: real time      1.8430
    FORHAR:  cpu time      0.2774: real time      0.2801
    MIXING:  cpu time      0.0496: real time      0.0501
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      82.06537    82.01137     8.40639     1.85676     1.90490    -0.49111
  Hartree   145.32902   145.31615   131.24302     0.17371     0.36869     0.10213
  E(xc)     -30.78183   -30.78198   -31.03469     0.00501     0.00666     0.00241
  Local    -295.97901  -295.93056  -229.23551    -1.40190    -1.73580     0.08477
  n-local   -21.89170   -21.89347   -23.89851    -0.06295     0.05464     0.03588
  augment     1.17822     1.17856     1.76495    -0.00723    -0.01519     0.00178
  Kinetic   119.95788   119.97488   142.64112    -0.25278    -0.59671    -0.06691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09319    -0.09620    -0.08438     0.31061    -0.01281    -0.33105
  in kB      -0.01866    -0.01927    -0.01690     0.06221    -0.00256    -0.06630
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53154655 eV

  energy  without entropy=      -19.53154655  energy(sigma->0) =      -19.53154655
 
 d Force = 0.1930952E-03[-0.262E-01, 0.266E-01]  d Energy = 0.8429535E-04 0.109E-03
 d Force = 0.6889617E-02[-0.192E-01, 0.330E-01]  d Ewald  = 0.6884801E-02 0.482E-05


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


    POTLOK:  cpu time      2.2733: real time      2.2940


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


 Finite differences progress:
  Degree of freedom:   1/ 12
  Displacement:        2/  2
  Total:               2/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2819: real time      0.2905
    FEWALD:  cpu time      0.0040: real time      0.0040
    ORTHCH:  cpu time      0.5208: real time      0.9704
     LOOP+:  cpu time     55.7436: real time     57.7776


--------------------------------------- Ionic step        4  -------------------------------------------




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


    POTLOK:  cpu time      2.2557: real time      2.2767
    SETDIJ:  cpu time      0.0164: real time      0.0167
     EDDAV:  cpu time      3.1383: real time      4.1829
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.8754: real time      0.8813
    MIXING:  cpu time      0.0477: real time      0.0481
    --------------------------------------------
      LOOP:  cpu time      6.3345: real time      7.4066

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2367433E-03  (-0.1907740E+00)
 number of electron       8.0000001 magnetization      -0.0000030
 augmentation part        0.2955257 magnetization      -0.0000108

  free energy =  -0.195317778349E+02  energy without entropy=  -0.195317778349E+02


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




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


    POTLOK:  cpu time      2.1416: real time      2.1629
    SETDIJ:  cpu time      0.0192: real time      0.0195
    EDDIAG:  cpu time      0.6753: real time      0.6837
  RMM-DIIS:  cpu time      2.5198: real time      2.5472
    ORTHCH:  cpu time      0.0436: real time      0.0439
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8244: real time      0.8298
    MIXING:  cpu time      0.0467: real time      0.0475
    --------------------------------------------
      LOOP:  cpu time      6.2713: real time      6.3351

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.9796067E-04  (-0.1592544E-02)
 number of electron       8.0000001 magnetization      -0.0000021
 augmentation part        0.2956777 magnetization      -0.0000055

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8758
  1.8758

  free energy =  -0.195316798742E+02  energy without entropy=  -0.195316798742E+02


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




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


    POTLOK:  cpu time      2.0952: real time      2.1184
    SETDIJ:  cpu time      0.0281: real time      0.0284
    EDDIAG:  cpu time      0.9002: real time      1.0780
  RMM-DIIS:  cpu time      2.6420: real time      2.6694
    ORTHCH:  cpu time      0.0473: real time      0.0476
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8971: real time      0.9043
    MIXING:  cpu time      0.0583: real time      0.0586
    --------------------------------------------
      LOOP:  cpu time      6.6697: real time      6.9063

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.3742085E-03  (-0.4664576E-03)
 number of electron       8.0000001 magnetization      -0.0000018
 augmentation part        0.2956977 magnetization       0.0000013

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5473
  1.1402  1.9543

  free energy =  -0.195313056657E+02  energy without entropy=  -0.195313056657E+02


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




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


    POTLOK:  cpu time      2.2520: real time      2.2728
    SETDIJ:  cpu time      0.0258: real time      0.0262
    EDDIAG:  cpu time      0.7003: real time      0.7088
  RMM-DIIS:  cpu time      2.7371: real time      2.7663
    ORTHCH:  cpu time      0.0500: real time      0.0503
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8908: real time      0.8974
    MIXING:  cpu time      0.0519: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time      6.7086: real time      6.7747

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.9943542E-04  (-0.7952700E-04)
 number of electron       8.0000001 magnetization      -0.0000015
 augmentation part        0.2957146 magnetization       0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3421
  1.6745  1.6745  0.6773

  free energy =  -0.195314051011E+02  energy without entropy=  -0.195314051011E+02


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




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


    POTLOK:  cpu time      2.3546: real time      2.3746
    SETDIJ:  cpu time      0.0322: real time      0.0323
    EDDIAG:  cpu time      0.6709: real time      0.6752
  RMM-DIIS:  cpu time      2.5253: real time      2.5493
    ORTHCH:  cpu time      0.0414: real time      0.0417
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8661: real time      0.8715
    MIXING:  cpu time      0.0563: real time      0.0569
    --------------------------------------------
      LOOP:  cpu time      6.5477: real time      6.6025

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2494515E-04  (-0.8467875E-05)
 number of electron       8.0000001 magnetization      -0.0000010
 augmentation part        0.2957083 magnetization       0.0000011

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6264
  2.4471  2.4471  0.9206  0.6907

  free energy =  -0.195314300463E+02  energy without entropy=  -0.195314300463E+02


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




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


    POTLOK:  cpu time      2.1973: real time      2.2163
    SETDIJ:  cpu time      0.0182: real time      0.0185
    EDDIAG:  cpu time      0.6705: real time      0.6769
  RMM-DIIS:  cpu time      2.5803: real time      2.6053
    ORTHCH:  cpu time      0.0413: real time      0.0416
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.9046: real time      0.9111
    MIXING:  cpu time      0.0499: real time      0.0503
    --------------------------------------------
      LOOP:  cpu time      6.4638: real time      6.5216

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.3645487E-04  (-0.2937007E-05)
 number of electron       8.0000001 magnetization      -0.0000009
 augmentation part        0.2957041 magnetization       0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4867
  2.6750  1.8418  1.1341  1.1341  0.6486

  free energy =  -0.195314665011E+02  energy without entropy=  -0.195314665011E+02


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




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


    POTLOK:  cpu time      2.2776: real time      2.3009
    SETDIJ:  cpu time      0.0178: real time      0.0180
    EDDIAG:  cpu time      0.6921: real time      0.7010
  RMM-DIIS:  cpu time      2.6204: real time      2.6379
    ORTHCH:  cpu time      0.0428: real time      0.0433
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.6512: real time      5.7017

 eigenvalue-minimisations  :   126
 total energy-change (2. order) :-0.5576550E-05  (-0.9465512E-06)
 number of electron       8.0000001 magnetization      -0.0000009
 augmentation part        0.2957041 magnetization       0.0000002

  free energy =  -0.195314720777E+02  energy without entropy=  -0.195314720777E+02


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




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


    CHARGE:  cpu time      0.8762: real time      0.8828
    FORLOC:  cpu time      0.0232: real time      0.0233
    FORNL :  cpu time      0.9684: real time      0.9858
    STRESS:  cpu time      2.9328: real time      2.9824
    FORCOR:  cpu time      2.0689: real time      2.0857
    FORHAR:  cpu time      0.2545: real time      0.2569
    MIXING:  cpu time      0.0494: real time      0.0498
    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     0.02886     0.02886     0.02886
  Ewald      80.19498    83.79085     8.47005     0.00229     2.34261    -0.19822
  Hartree   145.13952   145.48842   131.23855     0.00077     0.23841    -0.03891
  E(xc)     -30.78556   -30.77549   -31.03319     0.00001     0.00382    -0.00068
  Local    -294.54939  -297.28644  -229.26711    -0.00331    -1.73834     0.18171
  n-local   -21.82568   -21.94743   -23.89593     0.00007     0.00817    -0.00602
  augment     1.18538     1.17125     1.76427    -0.00004    -0.01740     0.00168
  Kinetic   120.21177   119.71480   142.62621    -0.00047    -0.48195     0.06291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.40012     0.18482    -0.06828    -0.00069     0.35532     0.00247
  in kB      -0.08013     0.03701    -0.01367    -0.00014     0.07116     0.00050
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53147208 eV

  energy  without entropy=      -19.53147208  energy(sigma->0) =      -19.53147208
 
 d Force = 0.2758560E-04[-0.135E-01, 0.136E-01]  d Energy =-0.7447000E-04 0.102E-03
 d Force = 0.2764695E-01[ 0.136E-01, 0.417E-01]  d Ewald  = 0.2730438E-01 0.343E-03


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


    POTLOK:  cpu time      2.1118: real time      2.1302


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


 Finite differences progress:
  Degree of freedom:   2/ 12
  Displacement:        1/  2
  Total:               3/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2772: real time      0.2845
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.3296: real time      0.3439
     LOOP+:  cpu time     54.5753: real time     56.3128


--------------------------------------- Ionic step        5  -------------------------------------------




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


    POTLOK:  cpu time      2.3502: real time      2.3683
    SETDIJ:  cpu time      0.0297: real time      0.0301
     EDDAV:  cpu time      3.1787: real time      4.2272
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9152: real time      0.9216
    MIXING:  cpu time      0.0578: real time      0.0581
    --------------------------------------------
      LOOP:  cpu time      6.5326: real time      7.6062

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.9089873E-03  (-0.3808117E+00)
 number of electron       8.0000001 magnetization      -0.0000006
 augmentation part        0.2957275 magnetization       0.0000261

  free energy =  -0.195323754885E+02  energy without entropy=  -0.195323754885E+02


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




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


    POTLOK:  cpu time      2.4441: real time      2.4642
    SETDIJ:  cpu time      0.0309: real time      0.0313
    EDDIAG:  cpu time      0.7017: real time      0.7105
  RMM-DIIS:  cpu time      2.5652: real time      2.5950
    ORTHCH:  cpu time      0.0433: real time      0.0436
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.8975: real time      0.9037
    MIXING:  cpu time      0.0584: real time      0.0587
    --------------------------------------------
      LOOP:  cpu time      6.7418: real time      6.8077

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2952815E-03  (-0.2963532E-02)
 number of electron       8.0000001 magnetization      -0.0000004
 augmentation part        0.2959346 magnetization       0.0000141

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9115
  1.9115

  free energy =  -0.195320802070E+02  energy without entropy=  -0.195320802070E+02


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




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


    POTLOK:  cpu time      2.0909: real time      2.1086
    SETDIJ:  cpu time      0.0308: real time      0.0310
    EDDIAG:  cpu time      0.6691: real time      0.6781
  RMM-DIIS:  cpu time      2.5046: real time      2.5332
    ORTHCH:  cpu time      0.0421: real time      0.0424
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8868: real time      0.8928
    MIXING:  cpu time      0.0574: real time      0.0576
    --------------------------------------------
      LOOP:  cpu time      6.2824: real time      6.3443

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.8313261E-03  (-0.8869889E-03)
 number of electron       8.0000001 magnetization      -0.0000004
 augmentation part        0.2958384 magnetization       0.0000093

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5428
  1.0966  1.9890

  free energy =  -0.195312488809E+02  energy without entropy=  -0.195312488809E+02


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




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


    POTLOK:  cpu time      2.0770: real time      2.0946
    SETDIJ:  cpu time      0.0290: real time      0.0292
    EDDIAG:  cpu time      1.0066: real time      1.0158
  RMM-DIIS:  cpu time      2.9000: real time      2.9314
    ORTHCH:  cpu time      0.0445: real time      0.0448
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8956: real time      0.9018
    MIXING:  cpu time      0.0555: real time      0.0557
    --------------------------------------------
      LOOP:  cpu time      7.0086: real time      7.0737

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.1729314E-03  (-0.1398853E-03)
 number of electron       8.0000001 magnetization      -0.0000003
 augmentation part        0.2958815 magnetization       0.0000009

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3253
  1.6524  1.6524  0.6713

  free energy =  -0.195314218123E+02  energy without entropy=  -0.195314218123E+02


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




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


    POTLOK:  cpu time      2.4947: real time      2.5139
    SETDIJ:  cpu time      0.0159: real time      0.0161
    EDDIAG:  cpu time      0.8053: real time      0.8143
  RMM-DIIS:  cpu time      2.6638: real time      2.6929
    ORTHCH:  cpu time      0.0427: real time      0.0431
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.8473: real time      0.8533
    MIXING:  cpu time      0.0544: real time      0.0548
    --------------------------------------------
      LOOP:  cpu time      6.9250: real time      6.9892

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4187651E-04  (-0.1282888E-04)
 number of electron       8.0000001 magnetization      -0.0000002
 augmentation part        0.2958878 magnetization       0.0000008

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6330
  2.4637  2.4637  0.9325  0.6721

  free energy =  -0.195314636888E+02  energy without entropy=  -0.195314636888E+02


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      2.1283: real time      2.1472
    SETDIJ:  cpu time      0.0170: real time      0.0172
    EDDIAG:  cpu time      0.6729: real time      0.6812
  RMM-DIIS:  cpu time      2.5326: real time      2.5622
    ORTHCH:  cpu time      0.0416: real time      0.0419
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8770: real time      0.8831
    MIXING:  cpu time      0.0597: real time      0.0601
    --------------------------------------------
      LOOP:  cpu time      6.3298: real time      6.3936

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.6599664E-04  (-0.5465754E-05)
 number of electron       8.0000001 magnetization      -0.0000002
 augmentation part        0.2959064 magnetization       0.0000008

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4773
  2.6563  1.8490  1.1174  1.1174  0.6464

  free energy =  -0.195315296854E+02  energy without entropy=  -0.195315296854E+02


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      2.1187: real time      2.1367
    SETDIJ:  cpu time      0.0205: real time      0.0208
    EDDIAG:  cpu time      0.7626: real time      0.8506
  RMM-DIIS:  cpu time      2.6783: real time      2.7100
    ORTHCH:  cpu time      0.0445: real time      0.0448
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      5.6249: real time      5.7633

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.5582870E-05  (-0.1559640E-05)
 number of electron       8.0000001 magnetization      -0.0000002
 augmentation part        0.2959064 magnetization       0.0000008

  free energy =  -0.195315352683E+02  energy without entropy=  -0.195315352683E+02


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




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


    CHARGE:  cpu time      0.8713: real time      0.8775
    FORLOC:  cpu time      0.0313: real time      0.0315
    FORNL :  cpu time      0.9958: real time      1.0108
    STRESS:  cpu time      3.0367: real time      3.0837
    FORCOR:  cpu time      1.9502: real time      1.9682
    FORHAR:  cpu time      0.2644: real time      0.2665
    MIXING:  cpu time      0.0511: real time      0.0514
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      83.96798    80.21453     8.33473     0.00087     1.57909    -0.20888
  Hartree   145.51854   145.15243   131.25139     0.00178     0.50409    -0.04014
  E(xc)     -30.77804   -30.78859   -31.03620     0.00004     0.00956    -0.00073
  Local    -297.43318  -294.56611  -229.20178    -0.00366    -1.79666     0.18980
  n-local   -21.96195   -21.83922   -23.90230     0.00048     0.09593    -0.00564
  augment     1.17123     1.18566     1.76581     0.00003    -0.01413     0.00171
  Kinetic   119.70756   120.23929   142.66215    -0.00245    -0.71819     0.06447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.22100    -0.37315    -0.09734    -0.00291    -0.34032     0.00060
  in kB       0.04426    -0.07473    -0.01949    -0.00058    -0.06816     0.00012
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53153527 eV

  energy  without entropy=      -19.53153527  energy(sigma->0) =      -19.53153527
 
 d Force = 0.6173575E-03[-0.257E-01, 0.270E-01]  d Energy = 0.6319058E-04 0.554E-03
 d Force =-0.6016637E-01[-0.862E-01,-0.341E-01]  d Ewald  =-0.6144669E-01 0.128E-02


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


    POTLOK:  cpu time      2.1351: real time      2.1539


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


 Finite differences progress:
  Degree of freedom:   2/ 12
  Displacement:        2/  2
  Total:               4/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2678: real time      0.2793
    FEWALD:  cpu time      0.0036: real time      0.0036
    ORTHCH:  cpu time      0.3369: real time      0.3439
     LOOP+:  cpu time     55.4183: real time     57.0830


--------------------------------------- Ionic step        6  -------------------------------------------




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


    POTLOK:  cpu time      2.1104: real time      2.1295
    SETDIJ:  cpu time      0.0190: real time      0.0193
     EDDAV:  cpu time      3.0185: real time      4.0534
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9331: real time      0.9398
    MIXING:  cpu time      0.0487: real time      0.0491
    --------------------------------------------
      LOOP:  cpu time      6.1308: real time      7.1923

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4823888E-02  (-0.1948143E+00)
 number of electron       8.0000002 magnetization      -0.0000001
 augmentation part        0.2998859 magnetization       0.0000051

  free energy =  -0.195363535734E+02  energy without entropy=  -0.195363535734E+02


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




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


    POTLOK:  cpu time      2.2196: real time      2.2415
    SETDIJ:  cpu time      0.0183: real time      0.0185
    EDDIAG:  cpu time      0.7020: real time      0.7091
  RMM-DIIS:  cpu time      2.6463: real time      2.6734
    ORTHCH:  cpu time      0.0436: real time      0.0439
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.9036: real time      0.9097
    MIXING:  cpu time      0.0533: real time      0.0538
    --------------------------------------------
      LOOP:  cpu time      6.5886: real time      6.6516

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1373893E-03  (-0.1597408E-02)
 number of electron       8.0000002 magnetization      -0.0000001
 augmentation part        0.2998144 magnetization      -0.0000050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7590
  1.7590

  free energy =  -0.195362161841E+02  energy without entropy=  -0.195362161841E+02


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




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


    POTLOK:  cpu time      2.4306: real time      2.4531
    SETDIJ:  cpu time      0.0194: real time      0.0196
    EDDIAG:  cpu time      0.6877: real time      0.6961
  RMM-DIIS:  cpu time      2.5606: real time      2.5841
    ORTHCH:  cpu time      0.0463: real time      0.0466
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.7974: real time      0.8020
    MIXING:  cpu time      0.0459: real time      0.0465
    --------------------------------------------
      LOOP:  cpu time      6.5896: real time      6.6499

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1883277E-03  (-0.4070250E-03)
 number of electron       8.0000002 magnetization      -0.0000001
 augmentation part        0.2992021 magnetization      -0.0000061

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4958
  1.3901  1.6014

  free energy =  -0.195360278564E+02  energy without entropy=  -0.195360278564E+02


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




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


    POTLOK:  cpu time      2.0797: real time      2.0992
    SETDIJ:  cpu time      0.0197: real time      0.0200
    EDDIAG:  cpu time      1.0693: real time      1.0788
  RMM-DIIS:  cpu time      2.5056: real time      2.5354
    ORTHCH:  cpu time      0.0415: real time      0.0418
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9129: real time      0.9195
    MIXING:  cpu time      0.0552: real time      0.0555
    --------------------------------------------
      LOOP:  cpu time      6.6845: real time      6.7508

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1181843E-04  (-0.4352808E-04)
 number of electron       8.0000002 magnetization      -0.0000001
 augmentation part        0.2992921 magnetization      -0.0000062

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6158
  1.9947  1.9947  0.8580

  free energy =  -0.195360396748E+02  energy without entropy=  -0.195360396748E+02


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      2.1940: real time      2.2106
    SETDIJ:  cpu time      0.0156: real time      0.0159
    EDDIAG:  cpu time      0.6993: real time      0.7067
  RMM-DIIS:  cpu time      2.6392: real time      2.6654
    ORTHCH:  cpu time      0.0436: real time      0.0440
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.9503: real time      0.9571
    MIXING:  cpu time      0.0494: real time      0.0498
    --------------------------------------------
      LOOP:  cpu time      6.5920: real time      6.6501

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2588993E-04  (-0.1993643E-04)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2994900 magnetization      -0.0000024

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4443
  2.0759  2.0759  0.8863  0.7393

  free energy =  -0.195360655647E+02  energy without entropy=  -0.195360655647E+02


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




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


    POTLOK:  cpu time      2.2193: real time      2.2391
    SETDIJ:  cpu time      0.0167: real time      0.0169
    EDDIAG:  cpu time      0.6977: real time      0.7065
  RMM-DIIS:  cpu time      2.5866: real time      2.6114
    ORTHCH:  cpu time      0.0428: real time      0.0432
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.5639: real time      5.6178

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.5340760E-05  (-0.4289804E-05)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2994900 magnetization      -0.0000024

  free energy =  -0.195360709055E+02  energy without entropy=  -0.195360709055E+02


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




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


    CHARGE:  cpu time      0.9426: real time      0.9494
    FORLOC:  cpu time      0.0277: real time      0.0279
    FORNL :  cpu time      0.9744: real time      0.9897
    STRESS:  cpu time      2.9333: real time      2.9686
    FORCOR:  cpu time      2.0985: real time      2.1154
    FORHAR:  cpu time      0.2641: real time      0.2666
    MIXING:  cpu time      0.0471: real time      0.0475
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      83.52640    83.55729     6.55410     0.00698     2.03433    -0.21365
  Hartree   145.85508   145.85282   131.20613     0.00191     0.38209    -0.04082
  E(xc)     -30.83201   -30.83196   -31.09767     0.00004     0.00703    -0.00074
  Local    -297.53720  -297.55262  -227.89207    -0.00755    -1.83111     0.19351
  n-local   -22.11008   -22.11358   -24.10164     0.00024     0.05192    -0.00573
  augment     1.18185     1.18170     1.79147    -0.00003    -0.01614     0.00165
  Kinetic   120.02492   120.02974   143.53787    -0.00272    -0.61802     0.06579
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.13782     0.15226     0.02704    -0.00113     0.01011     0.00001
  in kB       0.02760     0.03049     0.00542    -0.00023     0.00202     0.00000
  external pressure =        0.02 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53607091 eV

  energy  without entropy=      -19.53607091  energy(sigma->0) =      -19.53607091
 
 d Force = 0.4349189E-02[-0.425E-02, 0.129E-01]  d Energy = 0.4535637E-02-0.186E-03
 d Force =-0.1120751E+01[-0.111E+01,-0.113E+01]  d Ewald  =-0.1120490E+01-0.262E-03


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


    POTLOK:  cpu time      2.3931: real time      2.4096


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


 Finite differences progress:
  Degree of freedom:   3/ 12
  Displacement:        1/  2
  Total:               5/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2704: real time      0.2826
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.3277: real time      0.3851
     LOOP+:  cpu time     48.4591: real time     49.9923


--------------------------------------- Ionic step        7  -------------------------------------------




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


    POTLOK:  cpu time      2.2865: real time      2.3068
    SETDIJ:  cpu time      0.0299: real time      0.0302
     EDDAV:  cpu time      3.2318: real time      4.2383
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9022: real time      0.9084
    MIXING:  cpu time      0.0501: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time      6.5011: real time      7.5348

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1228891E-02  (-0.3958030E+00)
 number of electron       7.9999999 magnetization      -0.0000000
 augmentation part        0.2900997 magnetization      -0.0000117

  free energy =  -0.195372944559E+02  energy without entropy=  -0.195372944559E+02


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




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


    POTLOK:  cpu time      2.2704: real time      2.2901
    SETDIJ:  cpu time      0.0160: real time      0.0162
    EDDIAG:  cpu time      0.7201: real time      0.7291
  RMM-DIIS:  cpu time      2.6499: real time      2.6775
    ORTHCH:  cpu time      0.0468: real time      0.0471
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8747: real time      0.8806
    MIXING:  cpu time      0.0455: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time      6.6240: real time      6.6870

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1871097E-02  (-0.3686366E-02)
 number of electron       7.9999999 magnetization      -0.0000000
 augmentation part        0.2912905 magnetization      -0.0000080

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4096
  1.4096

  free energy =  -0.195354233585E+02  energy without entropy=  -0.195354233585E+02


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




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


    POTLOK:  cpu time      2.3435: real time      2.3621
    SETDIJ:  cpu time      0.0170: real time      0.0172
    EDDIAG:  cpu time      1.0272: real time      1.0368
  RMM-DIIS:  cpu time      2.5440: real time      2.5662
    ORTHCH:  cpu time      0.0465: real time      0.0467
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8700: real time      0.8759
    MIXING:  cpu time      0.0535: real time      0.0539
    --------------------------------------------
      LOOP:  cpu time      6.9032: real time      6.9603

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2946991E-03  (-0.9251049E-03)
 number of electron       7.9999999 magnetization      -0.0000000
 augmentation part        0.2923792 magnetization      -0.0000028

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6254
  1.6254  1.6254

  free energy =  -0.195357180576E+02  energy without entropy=  -0.195357180576E+02


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




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


    POTLOK:  cpu time      2.3555: real time      2.3781
    SETDIJ:  cpu time      0.0149: real time      0.0151
    EDDIAG:  cpu time      0.6992: real time      0.7084
  RMM-DIIS:  cpu time      2.6393: real time      2.6654
    ORTHCH:  cpu time      0.0437: real time      0.0440
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8972: real time      0.9033
    MIXING:  cpu time      0.0530: real time      0.0534
    --------------------------------------------
      LOOP:  cpu time      6.7035: real time      6.7684

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.4376947E-04  (-0.9008515E-04)
 number of electron       7.9999999 magnetization      -0.0000000
 augmentation part        0.2920984 magnetization      -0.0000029

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6844
  2.4597  0.9693  1.6241

  free energy =  -0.195356742881E+02  energy without entropy=  -0.195356742881E+02


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      2.2279: real time      2.2482
    SETDIJ:  cpu time      0.0219: real time      0.0222
    EDDIAG:  cpu time      0.7201: real time      0.7291
  RMM-DIIS:  cpu time      2.7118: real time      2.7366
    ORTHCH:  cpu time      0.0420: real time      0.0424
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.8384: real time      0.8438
    MIXING:  cpu time      0.0554: real time      0.0559
    --------------------------------------------
      LOOP:  cpu time      6.6193: real time      6.6799

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.5812651E-04  (-0.5207614E-04)
 number of electron       7.9999999 magnetization      -0.0000000
 augmentation part        0.2918867 magnetization      -0.0000017

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4934
  2.5643  1.3311  1.3311  0.7471

  free energy =  -0.195357324147E+02  energy without entropy=  -0.195357324147E+02


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      2.1943: real time      2.2134
    SETDIJ:  cpu time      0.0175: real time      0.0177
    EDDIAG:  cpu time      0.6864: real time      0.6952
  RMM-DIIS:  cpu time      2.5353: real time      2.5604
    ORTHCH:  cpu time      0.0415: real time      0.0418
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8360: real time      0.8417
    MIXING:  cpu time      0.0498: real time      0.0502
    --------------------------------------------
      LOOP:  cpu time      6.3617: real time      6.4213

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.9348814E-05  (-0.2077245E-04)
 number of electron       7.9999999 magnetization      -0.0000000
 augmentation part        0.2921567 magnetization      -0.0000000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6309
  2.5611  2.1041  1.9945  0.8588  0.6361

  free energy =  -0.195357417635E+02  energy without entropy=  -0.195357417635E+02


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




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


    POTLOK:  cpu time      2.1108: real time      2.1324
    SETDIJ:  cpu time      0.0157: real time      0.0159
    EDDIAG:  cpu time      0.7090: real time      0.7181
  RMM-DIIS:  cpu time      2.7233: real time      2.7481
    ORTHCH:  cpu time      0.0429: real time      0.0431
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8775: real time      0.8839
    MIXING:  cpu time      0.0557: real time      0.0561
    --------------------------------------------
      LOOP:  cpu time      6.5366: real time      6.5992

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.3215833E-04  (-0.5193158E-05)
 number of electron       7.9999999 magnetization      -0.0000000
 augmentation part        0.2922538 magnetization       0.0000000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5953
  3.4298  2.2975  1.3788  0.9103  0.9103  0.6453

  free energy =  -0.195357739218E+02  energy without entropy=  -0.195357739218E+02


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      2.2761: real time      2.2989
    SETDIJ:  cpu time      0.0195: real time      0.0197
    EDDIAG:  cpu time      0.7201: real time      0.7292
  RMM-DIIS:  cpu time      2.6829: real time      2.7086
    ORTHCH:  cpu time      0.0457: real time      0.0491
       DOS:  cpu time      0.0017: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      5.7458: real time      5.8071

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1629454E-05  (-0.2165056E-05)
 number of electron       7.9999999 magnetization      -0.0000000
 augmentation part        0.2922538 magnetization       0.0000000

  free energy =  -0.195357722923E+02  energy without entropy=  -0.195357722923E+02


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




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


    CHARGE:  cpu time      0.8692: real time      0.8746
    FORLOC:  cpu time      0.0486: real time      0.0488
    FORNL :  cpu time      0.9461: real time      0.9606
    STRESS:  cpu time      2.8850: real time      2.9265
    FORCOR:  cpu time      2.0825: real time      2.0993
    FORHAR:  cpu time      0.2537: real time      0.2561
    MIXING:  cpu time      0.0488: real time      0.0492
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      80.61021    80.45271    10.23342    -0.00368     1.83772    -0.19346
  Hartree   144.81246   144.79350   131.30324     0.00087     0.35875    -0.03844
  E(xc)     -30.72883   -30.72929   -30.96859     0.00001     0.00641    -0.00069
  Local    -294.43279  -294.30696  -230.58503     0.00066    -1.67724     0.17779
  n-local   -21.67635   -21.67381   -23.69258     0.00054     0.05488    -0.00597
  augment     1.17499     1.17562     1.73918    -0.00001    -0.01485     0.00165
  Kinetic   119.90928   119.93852   141.74763    -0.00117    -0.57990     0.06193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.30219    -0.32085    -0.19386    -0.00277    -0.01423     0.00281
  in kB      -0.06052    -0.06426    -0.03883    -0.00056    -0.00285     0.00056
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53577229 eV

  energy  without entropy=      -19.53577229  energy(sigma->0) =      -19.53577229
 
 d Force =-0.5397708E-03[-0.925E-02, 0.817E-02]  d Energy =-0.2986132E-03-0.241E-03
 d Force = 0.2340308E+01[ 0.239E+01, 0.229E+01]  d Ewald  = 0.2341460E+01-0.115E-02


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


    POTLOK:  cpu time      2.3292: real time      2.3487


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


 Finite differences progress:
  Degree of freedom:   3/ 12
  Displacement:        2/  2
  Total:               6/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2816: real time      0.2871
    FEWALD:  cpu time      0.0066: real time      0.0066
    ORTHCH:  cpu time      0.4312: real time      0.4360
     LOOP+:  cpu time     62.2103: real time     63.7870


--------------------------------------- Ionic step        8  -------------------------------------------




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


    POTLOK:  cpu time      2.4556: real time      2.4756
    SETDIJ:  cpu time      0.0350: real time      0.0352
     EDDAV:  cpu time      3.2522: real time      4.5743
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.8359: real time      0.8406
    MIXING:  cpu time      0.0525: real time      0.0529
    --------------------------------------------
      LOOP:  cpu time      6.6323: real time      7.9797

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1527740E-02  (-0.9937390E-01)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2942371 magnetization      -0.0000004

  free energy =  -0.195342461823E+02  energy without entropy=  -0.195342461823E+02


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




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


    POTLOK:  cpu time      2.1736: real time      2.1928
    SETDIJ:  cpu time      0.0196: real time      0.0200
    EDDIAG:  cpu time      0.6730: real time      0.6815
  RMM-DIIS:  cpu time      2.5466: real time      2.5707
    ORTHCH:  cpu time      0.0463: real time      0.0466
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8287: real time      0.8341
    MIXING:  cpu time      0.0501: real time      0.0507
    --------------------------------------------
      LOOP:  cpu time      6.3395: real time      6.3978

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2795284E-03  (-0.8065879E-03)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2943629 magnetization      -0.0000006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7150
  1.7150

  free energy =  -0.195345257107E+02  energy without entropy=  -0.195345257107E+02


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




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


    POTLOK:  cpu time      2.3932: real time      2.4124
    SETDIJ:  cpu time      0.0193: real time      0.0197
    EDDIAG:  cpu time      0.6709: real time      0.7230
  RMM-DIIS:  cpu time      2.6193: real time      2.6427
    ORTHCH:  cpu time      0.0419: real time      0.0421
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8500: real time      0.8558
    MIXING:  cpu time      0.0504: real time      0.0508
    --------------------------------------------
      LOOP:  cpu time      6.6466: real time      6.7482

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1013926E-03  (-0.1345121E-03)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2941894 magnetization      -0.0000005

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6907
  1.2582  2.1232

  free energy =  -0.195346271033E+02  energy without entropy=  -0.195346271033E+02


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




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


    POTLOK:  cpu time      2.2019: real time      2.2269
    SETDIJ:  cpu time      0.0194: real time      0.0196
    EDDIAG:  cpu time      0.7022: real time      0.7109
  RMM-DIIS:  cpu time      2.6530: real time      2.6775
    ORTHCH:  cpu time      0.0492: real time      0.0495
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.8700: real time      0.8759
    MIXING:  cpu time      0.0509: real time      0.0513
    --------------------------------------------
      LOOP:  cpu time      6.5482: real time      6.6132

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2852630E-04  (-0.2306358E-04)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2942284 magnetization      -0.0000007

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7795
  0.9548  2.1918  2.1918

  free energy =  -0.195346556296E+02  energy without entropy=  -0.195346556296E+02


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      2.4725: real time      2.4931
    SETDIJ:  cpu time      0.0196: real time      0.0199
    EDDIAG:  cpu time      0.6888: real time      0.6981
  RMM-DIIS:  cpu time      2.5792: real time      2.6010
    ORTHCH:  cpu time      0.0409: real time      0.0411
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      5.8022: real time      5.8546

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.4162373E-05  (-0.7273707E-05)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2942284 magnetization      -0.0000007

  free energy =  -0.195346597920E+02  energy without entropy=  -0.195346597920E+02


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




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


    CHARGE:  cpu time      0.8476: real time      0.8539
    FORLOC:  cpu time      0.0375: real time      0.0377
    FORNL :  cpu time      0.9498: real time      0.9638
    STRESS:  cpu time      2.8769: real time      2.9232
    FORCOR:  cpu time      1.9625: real time      1.9760
    FORHAR:  cpu time      0.2503: real time      0.2525
    MIXING:  cpu time      0.0457: real time      0.0460
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      82.09382    81.37574     8.06747     0.44043     2.35272    -0.55331
  Hartree   145.25883   144.95011   130.93087    -0.02408     0.41235    -0.02103
  E(xc)     -30.73395   -30.74038   -30.99215    -0.00001     0.00788    -0.00048
  Local    -296.03737  -295.02729  -228.60578    -0.20663    -2.07182     0.35302
  n-local   -21.76159   -21.79412   -23.80352    -0.03021     0.03441     0.01910
  augment     1.17411     1.17707     1.76223    -0.00157    -0.01735     0.00260
  Kinetic   119.50466   119.85838   142.48618     0.00952    -0.65437     0.05690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.47264    -0.17161    -0.12586     0.18743     0.06383    -0.14321
  in kB      -0.09466    -0.03437    -0.02521     0.03754     0.01278    -0.02868
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53465979 eV

  energy  without entropy=      -19.53465979  energy(sigma->0) =      -19.53465979
 
 d Force =-0.1121587E-02[-0.459E-02, 0.235E-02]  d Energy =-0.1112500E-02-0.909E-05
 d Force =-0.2407629E+00[-0.223E+00,-0.259E+00]  d Ewald  =-0.2407420E+00-0.209E-04


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


    POTLOK:  cpu time      2.1816: real time      2.2008


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


 Finite differences progress:
  Degree of freedom:   4/ 12
  Displacement:        1/  2
  Total:               7/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2811: real time      0.2933
    FEWALD:  cpu time      0.0018: real time      0.0018
    ORTHCH:  cpu time      0.3288: real time      0.3333
     LOOP+:  cpu time     41.7632: real time     43.5099


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      2.2143: real time      2.2324
    SETDIJ:  cpu time      0.0378: real time      0.0381
     EDDAV:  cpu time      3.5649: real time      4.5575
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.9451: real time      0.9516
    MIXING:  cpu time      0.0501: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time      6.8131: real time      7.8310

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1388187E-02  (-0.3578687E-01)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2990145 magnetization       0.0000020

  free energy =  -0.195360438161E+02  energy without entropy=  -0.195360438161E+02


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




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


    POTLOK:  cpu time      2.4027: real time      2.4239
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.6726: real time      0.6791
  RMM-DIIS:  cpu time      2.5147: real time      2.5435
    ORTHCH:  cpu time      0.0428: real time      0.0431
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9023: real time      0.9082
    MIXING:  cpu time      0.0565: real time      0.0568
    --------------------------------------------
      LOOP:  cpu time      6.6043: real time      6.6674

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.9859504E-03  (-0.5722094E-03)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2980860 magnetization       0.0000009

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7494
  1.7494

  free energy =  -0.195350578657E+02  energy without entropy=  -0.195350578657E+02


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




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


    POTLOK:  cpu time      2.0785: real time      2.0946
    SETDIJ:  cpu time      0.0164: real time      0.0166
    EDDIAG:  cpu time      0.7113: real time      0.7191
  RMM-DIIS:  cpu time      2.7268: real time      2.7554
    ORTHCH:  cpu time      0.0439: real time      0.0442
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9402: real time      0.9469
    MIXING:  cpu time      0.0642: real time      0.0644
    --------------------------------------------
      LOOP:  cpu time      6.5824: real time      6.6424

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.4182485E-04  (-0.2963999E-03)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2971066 magnetization      -0.0000012

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5592
  1.5592  1.5592

  free energy =  -0.195350160409E+02  energy without entropy=  -0.195350160409E+02


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




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


    POTLOK:  cpu time      2.2369: real time      2.2530
    SETDIJ:  cpu time      0.0301: real time      0.0305
    EDDIAG:  cpu time      0.7220: real time      0.7297
  RMM-DIIS:  cpu time      2.6887: real time      2.7177
    ORTHCH:  cpu time      0.0463: real time      0.0466
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9039: real time      0.9093
    MIXING:  cpu time      0.0585: real time      0.0588
    --------------------------------------------
      LOOP:  cpu time      6.6875: real time      6.7467

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.3376153E-04  (-0.2423564E-04)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2972461 magnetization      -0.0000005

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6632
  2.3572  0.9350  1.6974

  free energy =  -0.195349822794E+02  energy without entropy=  -0.195349822793E+02


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      2.0964: real time      2.1123
    SETDIJ:  cpu time      0.0179: real time      0.0181
    EDDIAG:  cpu time      0.7682: real time      0.7758
  RMM-DIIS:  cpu time      2.5459: real time      2.5728
    ORTHCH:  cpu time      0.0418: real time      0.0422
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9392: real time      0.9462
    MIXING:  cpu time      0.0507: real time      0.0510
    --------------------------------------------
      LOOP:  cpu time      6.4604: real time      6.5188

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2223619E-04  (-0.1328689E-04)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2974340 magnetization      -0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3578
  2.3386  1.5243  0.7842  0.7842

  free energy =  -0.195350045155E+02  energy without entropy=  -0.195350045155E+02


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      2.0906: real time      2.1048
    SETDIJ:  cpu time      0.0159: real time      0.0161
    EDDIAG:  cpu time      0.7195: real time      0.7283
  RMM-DIIS:  cpu time      2.7353: real time      2.7600
    ORTHCH:  cpu time      0.0439: real time      0.0442
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.6059: real time      5.6542

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2207671E-05  (-0.1351451E-05)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2974340 magnetization      -0.0000002

  free energy =  -0.195350023079E+02  energy without entropy=  -0.195350023079E+02


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




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


    CHARGE:  cpu time      0.9711: real time      0.9779
    FORLOC:  cpu time      0.0275: real time      0.0276
    FORNL :  cpu time      1.0179: real time      1.0250
    STRESS:  cpu time      3.0928: real time      3.1324
    FORCOR:  cpu time      2.1650: real time      2.1827
    FORHAR:  cpu time      0.2599: real time      0.2624
    MIXING:  cpu time      0.0490: real time      0.0494
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      82.04135    82.67142     8.72576    -0.43960     1.50199     0.14917
  Hartree   145.41835   145.71113   131.57887     0.03016     0.32842    -0.06069
  E(xc)     -30.82855   -30.82239   -31.07579     0.00021     0.00547    -0.00103
  Local    -295.94221  -296.87739  -229.87331     0.19076    -1.42957     0.02530
  n-local   -22.02973   -21.99968   -23.99982     0.03168     0.07268    -0.03091
  augment     1.18297     1.18052     1.76875     0.00181    -0.01333     0.00057
  Kinetic   120.43883   120.10748   142.82219    -0.01796    -0.54223     0.07266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.30986    -0.00005    -0.02450    -0.20294    -0.07657     0.15507
  in kB       0.06206    -0.00001    -0.00491    -0.04064    -0.01533     0.03106
  external pressure =        0.02 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53500231 eV

  energy  without entropy=      -19.53500231  energy(sigma->0) =      -19.53500231
 
 d Force = 0.1232410E-03[-0.131E-01, 0.133E-01]  d Energy = 0.3425159E-03-0.219E-03
 d Force =-0.1901576E+01[-0.193E+01,-0.187E+01]  d Ewald  =-0.1901481E+01-0.950E-04


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


    POTLOK:  cpu time      2.0872: real time      2.1029


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


 Finite differences progress:
  Degree of freedom:   4/ 12
  Displacement:        2/  2
  Total:               8/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2397: real time      0.2844
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.6499: real time      0.7046
     LOOP+:  cpu time     49.3505: real time     50.8489


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      2.1110: real time      2.1346
    SETDIJ:  cpu time      0.0315: real time      0.0316
     EDDAV:  cpu time      3.0984: real time      4.0883
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9002: real time      0.9066
    MIXING:  cpu time      0.0503: real time      0.0507
    --------------------------------------------
      LOOP:  cpu time      6.1926: real time      7.2131

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1698590E-02  (-0.1570282E-01)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2962111 magnetization      -0.0000000

  free energy =  -0.195367031053E+02  energy without entropy=  -0.195367031053E+02


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




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


    POTLOK:  cpu time      2.4212: real time      2.4448
    SETDIJ:  cpu time      0.0188: real time      0.0190
    EDDIAG:  cpu time      0.7038: real time      0.7118
  RMM-DIIS:  cpu time      2.6692: real time      2.6934
    ORTHCH:  cpu time      0.0424: real time      0.0427
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.8898: real time      0.8956
    MIXING:  cpu time      0.0481: real time      0.0486
    --------------------------------------------
      LOOP:  cpu time      6.7952: real time      6.8578

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1301891E-04  (-0.9114149E-04)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2964532 magnetization      -0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0876
  2.0876

  free energy =  -0.195366900864E+02  energy without entropy=  -0.195366900864E+02


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




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


    POTLOK:  cpu time      2.1406: real time      2.1596
    SETDIJ:  cpu time      0.0227: real time      0.0231
    EDDIAG:  cpu time      0.6923: real time      0.6997
  RMM-DIIS:  cpu time      2.5964: real time      2.6274
    ORTHCH:  cpu time      0.0513: real time      0.0516
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9090: real time      0.9151
    MIXING:  cpu time      0.0576: real time      0.0578
    --------------------------------------------
      LOOP:  cpu time      6.4703: real time      6.5347

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4936892E-04  (-0.4137430E-04)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2967432 magnetization       0.0000000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7113
  1.2034  2.2193

  free energy =  -0.195367394553E+02  energy without entropy=  -0.195367394553E+02


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      2.0707: real time      2.0863
    SETDIJ:  cpu time      0.0182: real time      0.0184
    EDDIAG:  cpu time      0.8963: real time      1.0420
  RMM-DIIS:  cpu time      2.4970: real time      2.5242
    ORTHCH:  cpu time      0.0413: real time      0.0417
       DOS:  cpu time      0.0008: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.5242: real time      5.7133

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.8520317E-08  (-0.3925537E-05)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2967432 magnetization       0.0000000

  free energy =  -0.195367394638E+02  energy without entropy=  -0.195367394638E+02


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




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


    CHARGE:  cpu time      0.9201: real time      0.9264
    FORLOC:  cpu time      0.0242: real time      0.0244
    FORNL :  cpu time      0.9448: real time      0.9528
    STRESS:  cpu time      2.8666: real time      2.9103
    FORCOR:  cpu time      1.8767: real time      1.8936
    FORHAR:  cpu time      0.2691: real time      0.2718
    MIXING:  cpu time      0.0450: real time      0.0454
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      83.07757    81.37421     8.58403     0.32062     2.06927     0.22231
  Hartree   145.61823   145.31565   131.44293     0.14922     0.43967     0.00279
  E(xc)     -30.80271   -30.81027   -31.05793     0.00321     0.00841     0.00044
  Local    -297.00612  -295.44522  -229.60627    -0.47615    -1.95776    -0.13635
  n-local   -21.97613   -21.95336   -23.95860     0.01693     0.05675    -0.02598
  augment     1.17708     1.18397     1.76737    -0.00124    -0.01634     0.00016
  Kinetic   119.95275   120.34206   142.75062    -0.17193    -0.67402     0.00910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06952     0.03590    -0.04899    -0.15932    -0.07403     0.07247
  in kB       0.01392     0.00719    -0.00981    -0.03191    -0.01483     0.01451
  external pressure =        0.00 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53673946 eV

  energy  without entropy=      -19.53673946  energy(sigma->0) =      -19.53673946
 
 d Force = 0.1681753E-02[ 0.174E-04, 0.335E-02]  d Energy = 0.1737156E-02-0.554E-04
 d Force = 0.4025980E+00[ 0.416E+00, 0.389E+00]  d Ewald  = 0.4027013E+00-0.103E-03


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


    POTLOK:  cpu time      2.4157: real time      2.4337


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


 Finite differences progress:
  Degree of freedom:   5/ 12
  Displacement:        1/  2
  Total:               9/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2672: real time      0.2792
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.3105: real time      0.3149
     LOOP+:  cpu time     34.9500: real time     36.4062


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      2.3005: real time      2.3195
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time      3.0776: real time      4.1363
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.8486: real time      0.8552
    MIXING:  cpu time      0.0436: real time      0.0440
    --------------------------------------------
      LOOP:  cpu time      6.2857: real time      7.3703

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.3247571E-05  (-0.3235060E-01)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2938274 magnetization       0.0000004

  free energy =  -0.195367427029E+02  energy without entropy=  -0.195367427029E+02


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




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


    POTLOK:  cpu time      2.1195: real time      2.1402
    SETDIJ:  cpu time      0.0168: real time      0.0170
    EDDIAG:  cpu time      0.6684: real time      0.6771
  RMM-DIIS:  cpu time      2.4766: real time      2.5034
    ORTHCH:  cpu time      0.0411: real time      0.0414
       DOS:  cpu time      0.0018: real time      0.0017
    CHARGE:  cpu time      0.8486: real time      0.8545
    MIXING:  cpu time      0.0514: real time      0.0518
    --------------------------------------------
      LOOP:  cpu time      6.2242: real time      6.2870

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.3108501E-03  (-0.2553696E-03)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2943406 magnetization       0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9389
  1.9389

  free energy =  -0.195364318528E+02  energy without entropy=  -0.195364318528E+02


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




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


    POTLOK:  cpu time      2.1643: real time      2.1843
    SETDIJ:  cpu time      0.0219: real time      0.0222
    EDDIAG:  cpu time      0.6768: real time      0.6858
  RMM-DIIS:  cpu time      2.4762: real time      2.5034
    ORTHCH:  cpu time      0.0416: real time      0.0419
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8399: real time      0.8457
    MIXING:  cpu time      0.0467: real time      0.0471
    --------------------------------------------
      LOOP:  cpu time      6.2679: real time      6.3310

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4501254E-04  (-0.1537970E-03)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2950230 magnetization       0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6012
  1.2834  1.9189

  free energy =  -0.195364768653E+02  energy without entropy=  -0.195364768653E+02


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      2.0787: real time      2.1003
    SETDIJ:  cpu time      0.0167: real time      0.0168
    EDDIAG:  cpu time      0.6597: real time      0.6685
  RMM-DIIS:  cpu time      2.4478: real time      2.4757
    ORTHCH:  cpu time      0.0436: real time      0.0438
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.8215: real time      0.8270
    MIXING:  cpu time      0.0463: real time      0.0467
    --------------------------------------------
      LOOP:  cpu time      6.1157: real time      6.1804

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1614340E-04  (-0.1310553E-04)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2949342 magnetization      -0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7032
  0.9049  2.3521  1.8524

  free energy =  -0.195364607219E+02  energy without entropy=  -0.195364607219E+02


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      2.3222: real time      2.3448
    SETDIJ:  cpu time      0.0170: real time      0.0172
    EDDIAG:  cpu time      0.6612: real time      0.6698
  RMM-DIIS:  cpu time      2.5083: real time      2.5376
    ORTHCH:  cpu time      0.0420: real time      0.0423
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8179: real time      0.8229
    MIXING:  cpu time      0.0484: real time      0.0488
    --------------------------------------------
      LOOP:  cpu time      6.4185: real time      6.4849

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1173752E-04  (-0.8652106E-05)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2947704 magnetization       0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3888
  2.4280  1.6424  0.7424  0.7424

  free energy =  -0.195364724595E+02  energy without entropy=  -0.195364724595E+02


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      2.3655: real time      2.3879
    SETDIJ:  cpu time      0.0151: real time      0.0154
    EDDIAG:  cpu time      0.6644: real time      0.6735
  RMM-DIIS:  cpu time      2.4698: real time      2.4894
    ORTHCH:  cpu time      0.0401: real time      0.0404
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      5.5563: real time      5.6080

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.9392810E-06  (-0.7703692E-06)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2947704 magnetization       0.0000003

  free energy =  -0.195364715202E+02  energy without entropy=  -0.195364715202E+02


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




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


    CHARGE:  cpu time      0.8154: real time      0.8207
    FORLOC:  cpu time      0.0425: real time      0.0427
    FORNL :  cpu time      0.9350: real time      0.9499
    STRESS:  cpu time      2.8581: real time      2.9050
    FORCOR:  cpu time      1.9940: real time      2.0097
    FORHAR:  cpu time      0.2509: real time      0.2535
    MIXING:  cpu time      0.0503: real time      0.0507
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      81.08126    82.64165     8.19655    -0.28577     1.81758    -0.62796
  Hartree   145.03956   145.32558   131.04551    -0.14252     0.30360    -0.08295
  E(xc)     -30.75979   -30.75282   -31.01062    -0.00297     0.00511    -0.00197
  Local    -294.97596  -296.43133  -228.84782     0.44173    -1.56348     0.51030
  n-local   -21.80913   -21.83260   -23.83623    -0.01707     0.04941     0.01399
  augment     1.17931     1.17335     1.76241     0.00117    -0.01475     0.00320
  Kinetic   119.96099   119.60632   142.53206     0.16179    -0.52895     0.11938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.25489    -0.24100    -0.12929     0.15637     0.06851    -0.06600
  in kB      -0.05105    -0.04826    -0.02589     0.03132     0.01372    -0.01322
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53647152 eV

  energy  without entropy=      -19.53647152  energy(sigma->0) =      -19.53647152
 
 d Force =-0.2254667E-03[-0.638E-02, 0.593E-02]  d Energy =-0.2679436E-03 0.425E-04
 d Force = 0.1115996E+01[ 0.113E+01, 0.111E+01]  d Ewald  = 0.1116384E+01-0.388E-03


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


    POTLOK:  cpu time      2.0992: real time      2.1168


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


 Finite differences progress:
  Degree of freedom:   5/ 12
  Displacement:        2/  2
  Total:              10/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2609: real time      0.2745
    FEWALD:  cpu time      0.0053: real time      0.0053
    ORTHCH:  cpu time      0.3138: real time      0.3181
     LOOP+:  cpu time     46.5261: real time     48.0432


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      2.1137: real time      2.1322
    SETDIJ:  cpu time      0.0320: real time      0.0322
     EDDAV:  cpu time      3.0932: real time      5.1027
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.8473: real time      0.8532
    MIXING:  cpu time      0.0453: real time      0.0457
    --------------------------------------------
      LOOP:  cpu time      6.1326: real time      8.1671

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.7919165E-03  (-0.1499517E-01)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2945444 magnetization       0.0000001

  free energy =  -0.195372643760E+02  energy without entropy=  -0.195372643760E+02


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




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


    POTLOK:  cpu time      2.3150: real time      2.3369
    SETDIJ:  cpu time      0.0312: real time      0.0314
    EDDIAG:  cpu time      0.6690: real time      0.6769
  RMM-DIIS:  cpu time      2.4912: real time      2.5196
    ORTHCH:  cpu time      0.0411: real time      0.0414
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8817: real time      0.8882
    MIXING:  cpu time      0.0544: real time      0.0547
    --------------------------------------------
      LOOP:  cpu time      6.4842: real time      6.5496

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.9862677E-04  (-0.9645506E-04)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2946029 magnetization       0.0000000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1209
  2.1209

  free energy =  -0.195373630028E+02  energy without entropy=  -0.195373630028E+02


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




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


    POTLOK:  cpu time      2.0450: real time      2.0615
    SETDIJ:  cpu time      0.0301: real time      0.0303
    EDDIAG:  cpu time      0.7593: real time      0.7673
  RMM-DIIS:  cpu time      2.4882: real time      2.5169
    ORTHCH:  cpu time      0.0433: real time      0.0437
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9109: real time      0.9169
    MIXING:  cpu time      0.0551: real time      0.0553
    --------------------------------------------
      LOOP:  cpu time      6.3326: real time      6.3926

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.5793851E-04  (-0.1768424E-04)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2945633 magnetization       0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8016
  1.0911  2.5121

  free energy =  -0.195374209413E+02  energy without entropy=  -0.195374209413E+02


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      2.1147: real time      2.1304
    SETDIJ:  cpu time      0.0193: real time      0.0195
    EDDIAG:  cpu time      0.6605: real time      0.6672
  RMM-DIIS:  cpu time      2.6069: real time      2.6320
    ORTHCH:  cpu time      0.0417: real time      0.0420
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.4434: real time      5.4916

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.5978952E-05  (-0.4056280E-05)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2945633 magnetization       0.0000001

  free energy =  -0.195374269202E+02  energy without entropy=  -0.195374269202E+02


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




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


    CHARGE:  cpu time      0.9209: real time      0.9275
    FORLOC:  cpu time      0.0258: real time      0.0260
    FORNL :  cpu time      0.9316: real time      0.9386
    STRESS:  cpu time      2.8600: real time      2.8969
    FORCOR:  cpu time      2.1537: real time      2.1697
    FORHAR:  cpu time      0.2605: real time      0.2628
    MIXING:  cpu time      0.0449: real time      0.0453
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      81.34730    81.76203     8.99216     0.43002     1.58062     0.40262
  Hartree   145.13565   145.17059   131.26057     0.04277     0.27552     0.12326
  E(xc)     -30.76578   -30.76471   -31.01362     0.00125     0.00485     0.00250
  Local    -295.29511  -295.60370  -229.66942    -0.33075    -1.38478    -0.44756
  n-local   -21.81357   -21.82971   -23.83072    -0.01443     0.03657     0.02232
  augment     1.17816     1.17650     1.75620    -0.00160    -0.01237    -0.00373
  Kinetic   119.97371   119.92352   142.34702    -0.06153    -0.45780    -0.17675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21079    -0.13663    -0.12894     0.06574     0.04262    -0.07734
  in kB      -0.04221    -0.02736    -0.02582     0.01317     0.00854    -0.01549
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53742692 eV

  energy  without entropy=      -19.53742692  energy(sigma->0) =      -19.53742692
 
 d Force = 0.9524579E-03[ 0.740E-04, 0.183E-02]  d Energy = 0.9554001E-03-0.294E-05
 d Force =-0.1820156E+00[-0.167E+00,-0.197E+00]  d Ewald  =-0.1820538E+00 0.383E-04


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


    POTLOK:  cpu time      2.0916: real time      2.1084


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


 Finite differences progress:
  Degree of freedom:   6/ 12
  Displacement:        1/  2
  Total:              11/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2692: real time      0.2821
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.3130: real time      0.3175
     LOOP+:  cpu time     34.2930: real time     36.6120


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      2.1074: real time      2.1262
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      3.0218: real time      4.3110
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.8574: real time      0.8630
    MIXING:  cpu time      0.0518: real time      0.0521
    --------------------------------------------
      LOOP:  cpu time      6.0521: real time      7.3661

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1472839E-04  (-0.3101939E-01)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2982835 magnetization      -0.0000001

  free energy =  -0.195374356697E+02  energy without entropy=  -0.195374356697E+02


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




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


    POTLOK:  cpu time      2.3693: real time      2.3872
    SETDIJ:  cpu time      0.0153: real time      0.0155
    EDDIAG:  cpu time      0.6587: real time      0.6674
  RMM-DIIS:  cpu time      2.4732: real time      2.4984
    ORTHCH:  cpu time      0.0418: real time      0.0421
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.8390: real time      0.8443
    MIXING:  cpu time      0.0479: real time      0.0483
    --------------------------------------------
      LOOP:  cpu time      6.4455: real time      6.5035

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1051420E-03  (-0.2890332E-03)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2974634 magnetization      -0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7870
  1.7870

  free energy =  -0.195373305276E+02  energy without entropy=  -0.195373305276E+02


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




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


    POTLOK:  cpu time      2.0799: real time      2.0977
    SETDIJ:  cpu time      0.0248: real time      0.0251
    EDDIAG:  cpu time      0.6612: real time      0.6702
  RMM-DIIS:  cpu time      2.4783: real time      2.5060
    ORTHCH:  cpu time      0.0411: real time      0.0414
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.8205: real time      0.8260
    MIXING:  cpu time      0.0461: real time      0.0465
    --------------------------------------------
      LOOP:  cpu time      6.1535: real time      6.2145

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1315344E-03  (-0.1131115E-03)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2968642 magnetization       0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6876
  1.3348  2.0405

  free energy =  -0.195374620621E+02  energy without entropy=  -0.195374620621E+02


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      2.1454: real time      2.1653
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.6623: real time      0.6705
  RMM-DIIS:  cpu time      2.4845: real time      2.5122
    ORTHCH:  cpu time      0.0494: real time      0.0498
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.8908: real time      0.8972
    MIXING:  cpu time      0.0510: real time      0.0513
    --------------------------------------------
      LOOP:  cpu time      6.2969: real time      6.3598

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1215221E-04  (-0.1115882E-04)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2969264 magnetization      -0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6837
  2.4881  0.9227  1.6405

  free energy =  -0.195374499099E+02  energy without entropy=  -0.195374499099E+02


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      2.2739: real time      2.2929
    SETDIJ:  cpu time      0.0171: real time      0.0174
    EDDIAG:  cpu time      0.6637: real time      0.6730
  RMM-DIIS:  cpu time      2.4735: real time      2.5039
    ORTHCH:  cpu time      0.0412: real time      0.0415
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.4701: real time      5.5292

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1421874E-05  (-0.5364863E-05)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2969264 magnetization      -0.0000002

  free energy =  -0.195374513317E+02  energy without entropy=  -0.195374513317E+02


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




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


    CHARGE:  cpu time      0.8368: real time      0.8425
    FORLOC:  cpu time      0.0408: real time      0.0409
    FORNL :  cpu time      0.9335: real time      0.9473
    STRESS:  cpu time      2.8552: real time      2.8989
    FORCOR:  cpu time      1.9535: real time      1.9706
    FORHAR:  cpu time      0.2591: real time      0.2608
    MIXING:  cpu time      0.0454: real time      0.0456
    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     0.02886     0.02886     0.02886
  Ewald      82.79602    82.25695     7.79498    -0.42016     2.30963    -0.84074
  Hartree   145.52731   145.47329   131.23802    -0.03836     0.46730    -0.20561
  E(xc)     -30.79639   -30.79782   -31.05411    -0.00113     0.00853    -0.00388
  Local    -296.68301  -296.27112  -228.80134     0.31719    -2.13827     0.84247
  n-local   -21.97367   -21.95841   -23.96551     0.01568     0.06930    -0.03320
  augment     1.17894     1.18102     1.77422     0.00147    -0.01867     0.00732
  Kinetic   119.94971   120.02968   142.93781     0.05280    -0.74340     0.30957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02777    -0.05755    -0.04706    -0.07253    -0.04559     0.07592
  in kB       0.00556    -0.01153    -0.00943    -0.01452    -0.00913     0.01521
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53745133 eV

  energy  without entropy=      -19.53745133  energy(sigma->0) =      -19.53745133
 
 d Force = 0.1021933E-03[-0.263E-02, 0.284E-02]  d Energy = 0.2441151E-04 0.778E-04
 d Force =-0.7460709E+00[-0.725E+00,-0.767E+00]  d Ewald  =-0.7464488E+00 0.378E-03


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


    POTLOK:  cpu time      2.1539: real time      2.1719


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


 Finite differences progress:
  Degree of freedom:   6/ 12
  Displacement:        2/  2
  Total:              12/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2636: real time      0.2817
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.3106: real time      0.3153
     LOOP+:  cpu time     40.1038: real time     41.7851


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      2.1695: real time      2.1902
    SETDIJ:  cpu time      0.0176: real time      0.0178
     EDDAV:  cpu time      2.9972: real time      4.3242
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8565: real time      0.8623
    MIXING:  cpu time      0.0440: real time      0.0444
    --------------------------------------------
      LOOP:  cpu time      6.0853: real time      7.4394

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2439302E-02  (-0.1611581E-01)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2976142 magnetization       0.0000000

  free energy =  -0.195350106078E+02  energy without entropy=  -0.195350106078E+02


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




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


    POTLOK:  cpu time      2.3733: real time      2.3881
    SETDIJ:  cpu time      0.0300: real time      0.0301
    EDDIAG:  cpu time      0.6671: real time      0.6715
  RMM-DIIS:  cpu time      2.4765: real time      2.5022
    ORTHCH:  cpu time      0.0406: real time      0.0408
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8691: real time      0.8752
    MIXING:  cpu time      0.0551: real time      0.0554
    --------------------------------------------
      LOOP:  cpu time      6.5130: real time      6.5647

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4012246E-04  (-0.2162862E-03)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2975398 magnetization       0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7691
  1.7691

  free energy =  -0.195350507302E+02  energy without entropy=  -0.195350507302E+02


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




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


    POTLOK:  cpu time      2.2197: real time      2.2393
    SETDIJ:  cpu time      0.0330: real time      0.0331
    EDDIAG:  cpu time      0.6663: real time      0.6722
  RMM-DIIS:  cpu time      2.4794: real time      2.5062
    ORTHCH:  cpu time      0.0411: real time      0.0414
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.8736: real time      0.8798
    MIXING:  cpu time      0.0457: real time      0.0461
    --------------------------------------------
      LOOP:  cpu time      6.3600: real time      6.4194

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1824598E-04  (-0.4567247E-04)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2973228 magnetization      -0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7123
  1.1353  2.2892

  free energy =  -0.195350689762E+02  energy without entropy=  -0.195350689762E+02


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      2.4412: real time      2.4591
    SETDIJ:  cpu time      0.0310: real time      0.0312
    EDDIAG:  cpu time      0.6621: real time      0.6669
  RMM-DIIS:  cpu time      2.4777: real time      2.5032
    ORTHCH:  cpu time      0.0411: real time      0.0414
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8929: real time      0.8993
    MIXING:  cpu time      0.0453: real time      0.0457
    --------------------------------------------
      LOOP:  cpu time      6.5922: real time      6.6477

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1719208E-04  (-0.7590305E-05)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2972955 magnetization       0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7022
  0.9416  2.3339  1.8312

  free energy =  -0.195350861683E+02  energy without entropy=  -0.195350861683E+02


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      2.0632: real time      2.0800
    SETDIJ:  cpu time      0.0276: real time      0.0279
    EDDIAG:  cpu time      0.6598: real time      0.6677
  RMM-DIIS:  cpu time      2.4718: real time      2.4985
    ORTHCH:  cpu time      0.0447: real time      0.0450
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      5.2681: real time      5.3202

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4866382E-05  (-0.1853811E-05)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2972955 magnetization       0.0000002

  free energy =  -0.195350910347E+02  energy without entropy=  -0.195350910347E+02


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




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


    CHARGE:  cpu time      0.8552: real time      0.8613
    FORLOC:  cpu time      0.0247: real time      0.0248
    FORNL :  cpu time      0.9329: real time      0.9477
    STRESS:  cpu time      2.8530: real time      2.8961
    FORCOR:  cpu time      2.0677: real time      2.0847
    FORHAR:  cpu time      0.2657: real time      0.2685
    MIXING:  cpu time      0.0488: real time      0.0492
    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     0.02886     0.02886     0.02886
  Ewald      82.03310    82.66995     8.73305     0.43757     1.49754    -0.55750
  Hartree   145.41049   145.70223   131.57099    -0.02780     0.32763    -0.01797
  E(xc)     -30.82867   -30.82253   -31.07594    -0.00016     0.00546    -0.00035
  Local    -295.93216  -296.87147  -229.87322    -0.19380    -1.42633     0.34615
  n-local   -22.02730   -21.99789   -23.99801    -0.03049     0.07255     0.01918
  augment     1.18275     1.18043     1.76836    -0.00182    -0.01328     0.00288
  Kinetic   120.42905   120.10059   142.81065     0.01422    -0.54098     0.05431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.29611    -0.00982    -0.03527     0.19772    -0.07741    -0.15330
  in kB       0.05930    -0.00197    -0.00706     0.03960    -0.01550    -0.03070
  external pressure =        0.02 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53509103 eV

  energy  without entropy=      -19.53509103  energy(sigma->0) =      -19.53509103
 
 d Force =-0.2439137E-02[-0.683E-02, 0.195E-02]  d Energy =-0.2360297E-02-0.788E-04
 d Force =-0.5882114E+00[-0.590E+00,-0.586E+00]  d Ewald  =-0.5881586E+00-0.528E-04


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


    POTLOK:  cpu time      2.2150: real time      2.2363


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


 Finite differences progress:
  Degree of freedom:   7/ 12
  Displacement:        1/  2
  Total:              13/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2601: real time      0.2702
    FEWALD:  cpu time      0.0084: real time      0.0084
    ORTHCH:  cpu time      0.4129: real time      0.4176
     LOOP+:  cpu time     40.7963: real time     42.4920


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      2.3475: real time      2.3674
    SETDIJ:  cpu time      0.0199: real time      0.0202
     EDDAV:  cpu time      2.9566: real time      4.2609
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.8447: real time      0.8503
    MIXING:  cpu time      0.0503: real time      0.0506
    --------------------------------------------
      LOOP:  cpu time      6.2194: real time      7.5498

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.6901181E-03  (-0.3550669E-01)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2925367 magnetization      -0.0000003

  free energy =  -0.195357762864E+02  energy without entropy=  -0.195357762864E+02


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




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


    POTLOK:  cpu time      2.1682: real time      2.1877
    SETDIJ:  cpu time      0.0155: real time      0.0157
    EDDIAG:  cpu time      0.6670: real time      0.6749
  RMM-DIIS:  cpu time      2.4924: real time      2.5154
    ORTHCH:  cpu time      0.0418: real time      0.0422
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8567: real time      0.8629
    MIXING:  cpu time      0.0522: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time      6.2944: real time      6.3519

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1079527E-02  (-0.5696442E-03)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2935570 magnetization      -0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6975
  1.6975

  free energy =  -0.195346967594E+02  energy without entropy=  -0.195346967594E+02


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




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


    POTLOK:  cpu time      2.2650: real time      2.2851
    SETDIJ:  cpu time      0.0185: real time      0.0188
    EDDIAG:  cpu time      1.0282: real time      1.0368
  RMM-DIIS:  cpu time      2.4844: real time      2.5070
    ORTHCH:  cpu time      0.0422: real time      0.0426
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8533: real time      0.8591
    MIXING:  cpu time      0.0467: real time      0.0471
    --------------------------------------------
      LOOP:  cpu time      6.7389: real time      6.7969

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.4404105E-04  (-0.2702935E-03)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2944726 magnetization       0.0000005

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5754
  1.4592  1.6915

  free energy =  -0.195346527184E+02  energy without entropy=  -0.195346527184E+02


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      2.4882: real time      2.5131
    SETDIJ:  cpu time      0.0208: real time      0.0212
    EDDIAG:  cpu time      0.6600: real time      0.6655
  RMM-DIIS:  cpu time      2.4789: real time      2.5024
    ORTHCH:  cpu time      0.0472: real time      0.0475
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.8654: real time      0.8713
    MIXING:  cpu time      0.0554: real time      0.0558
    --------------------------------------------
      LOOP:  cpu time      6.6162: real time      6.6771

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2762987E-04  (-0.2172125E-04)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2943455 magnetization      -0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6542
  2.4032  0.9630  1.5965

  free energy =  -0.195346250885E+02  energy without entropy=  -0.195346250885E+02


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      2.1664: real time      2.1868
    SETDIJ:  cpu time      0.0178: real time      0.0181
    EDDIAG:  cpu time      0.6759: real time      0.6848
  RMM-DIIS:  cpu time      2.4729: real time      2.4917
    ORTHCH:  cpu time      0.0406: real time      0.0408
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8380: real time      0.8436
    MIXING:  cpu time      0.0473: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time      6.2595: real time      6.3139

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1552637E-04  (-0.1066093E-04)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2941841 magnetization       0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3715
  2.3496  1.4122  0.8621  0.8621

  free energy =  -0.195346406149E+02  energy without entropy=  -0.195346406149E+02


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      2.4265: real time      2.4470
    SETDIJ:  cpu time      0.0205: real time      0.0208
    EDDIAG:  cpu time      0.7107: real time      0.7688
  RMM-DIIS:  cpu time      2.4763: real time      2.4997
    ORTHCH:  cpu time      0.0403: real time      0.0405
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      5.6756: real time      5.7782

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1540202E-05  (-0.1291120E-05)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2941841 magnetization       0.0000003

  free energy =  -0.195346390747E+02  energy without entropy=  -0.195346390747E+02


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




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


    CHARGE:  cpu time      0.8570: real time      0.8630
    FORLOC:  cpu time      0.0462: real time      0.0465
    FORNL :  cpu time      0.9255: real time      0.9387
    STRESS:  cpu time      2.9713: real time      3.0217
    FORCOR:  cpu time      2.0182: real time      2.0335
    FORHAR:  cpu time      0.2503: real time      0.2525
    MIXING:  cpu time      0.0478: real time      0.0483
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      82.10186    81.37704     8.06040    -0.43266     2.35709     0.14754
  Hartree   145.24733   144.93796   130.91885     0.02741     0.41260    -0.05865
  E(xc)     -30.73515   -30.74158   -30.99360     0.00011     0.00792    -0.00096
  Local    -296.03545  -295.02152  -228.59264     0.19716    -2.07483     0.01829
  n-local   -21.75879   -21.79104   -23.79882     0.03098     0.03429    -0.03091
  augment     1.17378     1.17672     1.76142     0.00143    -0.01736     0.00086
  Kinetic   119.49105   119.84647   142.46926    -0.01513    -0.65496     0.07108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.48652    -0.18709    -0.14626    -0.19070     0.06475     0.14725
  in kB      -0.09744    -0.03747    -0.02929    -0.03819     0.01297     0.02949
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53463907 eV

  energy  without entropy=      -19.53463907  energy(sigma->0) =      -19.53463907
 
 d Force =-0.1625161E-03[-0.133E-01, 0.129E-01]  d Energy =-0.4519600E-03 0.289E-03
 d Force = 0.1896879E+01[ 0.187E+01, 0.193E+01]  d Ewald  = 0.1896790E+01 0.888E-04


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


    POTLOK:  cpu time      2.3387: real time      2.3570


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


 Finite differences progress:
  Degree of freedom:   7/ 12
  Displacement:        2/  2
  Total:              14/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2709: real time      0.2813
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.3127: real time      0.3173
     LOOP+:  cpu time     47.8761: real time     49.6635


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      2.0916: real time      2.1084
    SETDIJ:  cpu time      0.0166: real time      0.0167
     EDDAV:  cpu time      3.0560: real time      4.0114
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.9118: real time      0.9187
    MIXING:  cpu time      0.0488: real time      0.0492
    --------------------------------------------
      LOOP:  cpu time      6.1263: real time      7.1062

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2843673E-02  (-0.1860007E-01)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2981294 magnetization       0.0000002

  free energy =  -0.195374842878E+02  energy without entropy=  -0.195374842878E+02


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




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


    POTLOK:  cpu time      2.1208: real time      2.1461
    SETDIJ:  cpu time      0.0196: real time      0.0199
    EDDIAG:  cpu time      0.6610: real time      0.6685
  RMM-DIIS:  cpu time      2.5399: real time      2.5705
    ORTHCH:  cpu time      0.0425: real time      0.0428
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9487: real time      0.9557
    MIXING:  cpu time      0.0497: real time      0.0501
    --------------------------------------------
      LOOP:  cpu time      6.3823: real time      6.4539

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.6723841E-03  (-0.4007216E-03)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2972910 magnetization      -0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6432
  1.6432

  free energy =  -0.195368119037E+02  energy without entropy=  -0.195368119037E+02


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      2.4135: real time      2.4338
    SETDIJ:  cpu time      0.0199: real time      0.0203
    EDDIAG:  cpu time      0.6708: real time      0.6765
  RMM-DIIS:  cpu time      2.4704: real time      2.4994
    ORTHCH:  cpu time      0.0413: real time      0.0417
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9181: real time      0.9248
    MIXING:  cpu time      0.0481: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time      6.5828: real time      6.6456

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2646360E-04  (-0.1829379E-03)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2965488 magnetization       0.0000005

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5374
  1.5374  1.5374

  free energy =  -0.195367854401E+02  energy without entropy=  -0.195367854401E+02


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      2.3018: real time      2.3179
    SETDIJ:  cpu time      0.0147: real time      0.0149
    EDDIAG:  cpu time      0.6608: real time      0.6678
  RMM-DIIS:  cpu time      2.4858: real time      2.5148
    ORTHCH:  cpu time      0.0412: real time      0.0416
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.9196: real time      0.9259
    MIXING:  cpu time      0.0485: real time      0.0489
    --------------------------------------------
      LOOP:  cpu time      6.4730: real time      6.5323

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1696040E-04  (-0.1431476E-04)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2966368 magnetization      -0.0000006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6513
  2.3747  0.9478  1.6315

  free energy =  -0.195367684797E+02  energy without entropy=  -0.195367684797E+02


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      2.0687: real time      2.0890
    SETDIJ:  cpu time      0.0148: real time      0.0150
    EDDIAG:  cpu time      0.7600: real time      0.7678
  RMM-DIIS:  cpu time      2.4730: real time      2.5011
    ORTHCH:  cpu time      0.0425: real time      0.0428
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8550: real time      0.8609
    MIXING:  cpu time      0.0474: real time      0.0477
    --------------------------------------------
      LOOP:  cpu time      6.2621: real time      6.3250

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1232305E-04  (-0.7269876E-05)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2967667 magnetization       0.0000004

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3478
  2.3560  1.4786  0.8201  0.7367

  free energy =  -0.195367808027E+02  energy without entropy=  -0.195367808027E+02


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      2.3618: real time      2.3793
    SETDIJ:  cpu time      0.0267: real time      0.0271
    EDDIAG:  cpu time      0.6611: real time      0.6682
  RMM-DIIS:  cpu time      2.4862: real time      2.5049
    ORTHCH:  cpu time      0.0410: real time      0.0412
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.5773: real time      5.6212

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.1460601E-05  (-0.8487842E-06)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2967667 magnetization       0.0000004

  free energy =  -0.195367793421E+02  energy without entropy=  -0.195367793421E+02


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




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


    CHARGE:  cpu time      0.8463: real time      0.8523
    FORLOC:  cpu time      0.0442: real time      0.0444
    FORNL :  cpu time      0.9361: real time      0.9502
    STRESS:  cpu time      2.8491: real time      2.8803
    FORCOR:  cpu time      1.7686: real time      1.7845
    FORHAR:  cpu time      0.2465: real time      0.2487
    MIXING:  cpu time      0.0460: real time      0.0463
    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     0.02886     0.02886     0.02886
  Ewald      83.07266    81.37435     8.58879    -0.31660     2.07094    -0.63387
  Hartree   145.61618   145.31483   131.44215    -0.14622     0.43987    -0.08265
  E(xc)     -30.80330   -30.81056   -31.05824    -0.00307     0.00831    -0.00194
  Local    -297.00258  -295.44411  -229.60871     0.46785    -1.96030     0.51159
  n-local   -21.97627   -21.95286   -23.95858    -0.01609     0.05613     0.01407
  augment     1.17726     1.18390     1.76730     0.00121    -0.01619     0.00333
  Kinetic   119.95418   120.33782   142.74755     0.16805    -0.67190     0.11971
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06698     0.03223    -0.05087     0.15513    -0.07314    -0.06976
  in kB       0.01341     0.00645    -0.01019     0.03107    -0.01465    -0.01397
  external pressure =        0.00 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53677934 eV

  energy  without entropy=      -19.53677934  energy(sigma->0) =      -19.53677934
 
 d Force = 0.1989327E-02[-0.581E-02, 0.979E-02]  d Energy = 0.2140267E-02-0.151E-03
 d Force =-0.1496645E+01[-0.152E+01,-0.147E+01]  d Ewald  =-0.1496494E+01-0.151E-03


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


    POTLOK:  cpu time      2.3386: real time      2.3571


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


 Finite differences progress:
  Degree of freedom:   8/ 12
  Displacement:        1/  2
  Total:              15/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2593: real time      0.2683
    FEWALD:  cpu time      0.0144: real time      0.0144
    ORTHCH:  cpu time      0.3164: real time      0.3209
     LOOP+:  cpu time     47.0970: real time     48.4837


--------------------------------------- Ionic step       17  -------------------------------------------




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


    POTLOK:  cpu time      2.2144: real time      2.2324
    SETDIJ:  cpu time      0.0194: real time      0.0198
     EDDAV:  cpu time      3.2581: real time      4.2808
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8762: real time      0.8821
    MIXING:  cpu time      0.0441: real time      0.0445
    --------------------------------------------
      LOOP:  cpu time      6.4129: real time      7.4602

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.3126978E-04  (-0.3239373E-01)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2938276 magnetization       0.0000009

  free energy =  -0.195367495329E+02  energy without entropy=  -0.195367495329E+02


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




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


    POTLOK:  cpu time      2.1064: real time      2.1217
    SETDIJ:  cpu time      0.0301: real time      0.0303
    EDDIAG:  cpu time      0.6647: real time      0.6711
  RMM-DIIS:  cpu time      2.4754: real time      2.5014
    ORTHCH:  cpu time      0.0431: real time      0.0433
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.8469: real time      0.8529
    MIXING:  cpu time      0.0473: real time      0.0477
    --------------------------------------------
      LOOP:  cpu time      6.2147: real time      6.2692

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.3544326E-03  (-0.2447263E-03)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2943514 magnetization       0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9460
  1.9460

  free energy =  -0.195363951003E+02  energy without entropy=  -0.195363951003E+02


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      2.3912: real time      2.4072
    SETDIJ:  cpu time      0.0320: real time      0.0321
    EDDIAG:  cpu time      0.6630: real time      0.6687
  RMM-DIIS:  cpu time      2.4750: real time      2.5013
    ORTHCH:  cpu time      0.0420: real time      0.0423
       DOS:  cpu time      0.0017: real time      0.0016
    CHARGE:  cpu time      0.8686: real time      0.8746
    MIXING:  cpu time      0.0461: real time      0.0465
    --------------------------------------------
      LOOP:  cpu time      6.5196: real time      6.5744

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4414977E-04  (-0.1557971E-03)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2950331 magnetization      -0.0000000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6226
  1.3649  1.8803

  free energy =  -0.195364392501E+02  energy without entropy=  -0.195364392501E+02


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      2.1735: real time      2.1910
    SETDIJ:  cpu time      0.0291: real time      0.0293
    EDDIAG:  cpu time      0.6620: real time      0.6674
  RMM-DIIS:  cpu time      2.4731: real time      2.4996
    ORTHCH:  cpu time      0.0455: real time      0.0458
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.8444: real time      0.8509
    MIXING:  cpu time      0.0515: real time      0.0519
    --------------------------------------------
      LOOP:  cpu time      6.2801: real time      6.3368

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1810675E-04  (-0.1323146E-04)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2949314 magnetization      -0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7322
  0.9501  2.4517  1.7948

  free energy =  -0.195364211433E+02  energy without entropy=  -0.195364211433E+02


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      2.3526: real time      2.3687
    SETDIJ:  cpu time      0.0291: real time      0.0292
    EDDIAG:  cpu time      0.6619: real time      0.6659
  RMM-DIIS:  cpu time      2.4809: real time      2.5048
    ORTHCH:  cpu time      0.0479: real time      0.0482
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8470: real time      0.8523
    MIXING:  cpu time      0.0569: real time      0.0572
    --------------------------------------------
      LOOP:  cpu time      6.4769: real time      6.5269

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1266678E-04  (-0.8188164E-05)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2947749 magnetization       0.0000000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4137
  2.4379  1.5406  0.8381  0.8381

  free energy =  -0.195364338101E+02  energy without entropy=  -0.195364338101E+02


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      2.4480: real time      2.4675
    SETDIJ:  cpu time      0.0318: real time      0.0320
    EDDIAG:  cpu time      0.6615: real time      0.6664
  RMM-DIIS:  cpu time      2.4697: real time      2.4939
    ORTHCH:  cpu time      0.0430: real time      0.0433
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.6550: real time      5.7041

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.3941986E-06  (-0.1054338E-05)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2947749 magnetization       0.0000000

  free energy =  -0.195364334159E+02  energy without entropy=  -0.195364334159E+02


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




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


    CHARGE:  cpu time      0.8394: real time      0.8449
    FORLOC:  cpu time      0.0251: real time      0.0253
    FORNL :  cpu time      0.9307: real time      0.9456
    STRESS:  cpu time      2.8431: real time      2.8843
    FORCOR:  cpu time      1.8509: real time      1.8661
    FORHAR:  cpu time      0.2526: real time      0.2546
    MIXING:  cpu time      0.0492: real time      0.0495
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      81.08617    82.64151     8.19180     0.28786     1.81608     0.22522
  Hartree   145.04269   145.32849   131.04786     0.14487     0.30280     0.00417
  E(xc)     -30.75944   -30.75251   -31.01030     0.00300     0.00509     0.00055
  Local    -294.98146  -296.43325  -228.84593    -0.44714    -1.56089    -0.14253
  n-local   -21.81014   -21.83322   -23.83691     0.01788     0.04939    -0.02594
  augment     1.17940     1.17346     1.76262    -0.00120    -0.01478     0.00025
  Kinetic   119.96342   119.60928   142.53612    -0.16501    -0.52837     0.00792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.25050    -0.23740    -0.12588    -0.15974     0.06933     0.06964
  in kB      -0.05017    -0.04754    -0.02521    -0.03199     0.01389     0.01395
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53643342 eV

  energy  without entropy=      -19.53643342  energy(sigma->0) =      -19.53643342
 
 d Force =-0.3381898E-03[-0.645E-02, 0.578E-02]  d Energy =-0.3459262E-03 0.774E-05
 d Force = 0.1115953E+01[ 0.113E+01, 0.111E+01]  d Ewald  = 0.1116341E+01-0.388E-03


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


    POTLOK:  cpu time      2.1628: real time      2.1818


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


 Finite differences progress:
  Degree of freedom:   8/ 12
  Displacement:        2/  2
  Total:              16/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2712: real time      0.2840
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.3106: real time      0.3151
     LOOP+:  cpu time     47.1279: real time     48.5795


--------------------------------------- Ionic step       18  -------------------------------------------




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


    POTLOK:  cpu time      2.3534: real time      2.3718
    SETDIJ:  cpu time      0.0314: real time      0.0316
     EDDAV:  cpu time      2.9693: real time      4.3064
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.7780: real time      0.7840
    MIXING:  cpu time      0.0508: real time      0.0511
    --------------------------------------------
      LOOP:  cpu time      6.1842: real time      7.5463

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.7807707E-03  (-0.1498294E-01)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2945511 magnetization      -0.0000001

  free energy =  -0.195372145808E+02  energy without entropy=  -0.195372145808E+02


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      2.1240: real time      2.1425
    SETDIJ:  cpu time      0.0166: real time      0.0168
    EDDIAG:  cpu time      0.6644: real time      0.6723
  RMM-DIIS:  cpu time      2.4764: real time      2.5053
    ORTHCH:  cpu time      0.0414: real time      0.0417
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8760: real time      0.8822
    MIXING:  cpu time      0.0557: real time      0.0560
    --------------------------------------------
      LOOP:  cpu time      6.2551: real time      6.3173

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1035408E-03  (-0.1014001E-03)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2946021 magnetization      -0.0000005

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0838
  2.0838

  free energy =  -0.195373181217E+02  energy without entropy=  -0.195373181217E+02


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      2.0572: real time      2.0741
    SETDIJ:  cpu time      0.0150: real time      0.0152
    EDDIAG:  cpu time      0.6612: real time      0.6690
  RMM-DIIS:  cpu time      2.4702: real time      2.4984
    ORTHCH:  cpu time      0.0413: real time      0.0417
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.8811: real time      0.8870
    MIXING:  cpu time      0.0543: real time      0.0545
    --------------------------------------------
      LOOP:  cpu time      6.1813: real time      6.2407

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.5799934E-04  (-0.1765676E-04)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2945558 magnetization       0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7935
  1.0787  2.5083

  free energy =  -0.195373761210E+02  energy without entropy=  -0.195373761210E+02


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      2.0616: real time      2.0776
    SETDIJ:  cpu time      0.0313: real time      0.0315
    EDDIAG:  cpu time      0.6607: real time      0.6677
  RMM-DIIS:  cpu time      2.4739: real time      2.5004
    ORTHCH:  cpu time      0.0433: real time      0.0437
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.2712: real time      5.3214

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.5937990E-05  (-0.3579243E-05)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2945558 magnetization       0.0000003

  free energy =  -0.195373820590E+02  energy without entropy=  -0.195373820590E+02


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




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


    CHARGE:  cpu time      0.8933: real time      0.8992
    FORLOC:  cpu time      0.0335: real time      0.0336
    FORNL :  cpu time      0.9336: real time      0.9411
    STRESS:  cpu time      2.8459: real time      2.8902
    FORCOR:  cpu time      1.7559: real time      1.7719
    FORHAR:  cpu time      0.2474: real time      0.2498
    MIXING:  cpu time      0.0450: real time      0.0453
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      81.34107    81.75848     8.99682    -0.43127     1.58545    -0.80018
  Hartree   145.13243   145.16788   131.25981    -0.04004     0.27567    -0.20186
  E(xc)     -30.76566   -30.76459   -31.01346    -0.00122     0.00486    -0.00391
  Local    -295.28785  -295.59832  -229.67192     0.32661    -1.38749     0.81041
  n-local   -21.81297   -21.82898   -23.82986     0.01546     0.03643    -0.03489
  augment     1.17818     1.17646     1.75607     0.00159    -0.01244     0.00725
  Kinetic   119.97320   119.92211   142.34218     0.05828    -0.45883     0.30481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21275    -0.13811    -0.13151    -0.07058     0.04366     0.08164
  in kB      -0.04261    -0.02766    -0.02634    -0.01414     0.00874     0.01635
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53738206 eV

  energy  without entropy=      -19.53738206  energy(sigma->0) =      -19.53738206
 
 d Force = 0.9389374E-03[ 0.592E-04, 0.182E-02]  d Energy = 0.9486431E-03-0.971E-05
 d Force =-0.1768522E+00[-0.162E+00,-0.192E+00]  d Ewald  =-0.1768890E+00 0.368E-04


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


    POTLOK:  cpu time      2.2838: real time      2.3024


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


 Finite differences progress:
  Degree of freedom:   9/ 12
  Displacement:        1/  2
  Total:              17/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2435: real time      0.2714
    FEWALD:  cpu time      0.0092: real time      0.0092
    ORTHCH:  cpu time      0.3181: real time      0.3217
     LOOP+:  cpu time     33.5360: real time     35.1992


--------------------------------------- Ionic step       19  -------------------------------------------




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


    POTLOK:  cpu time      2.2915: real time      2.3106
    SETDIJ:  cpu time      0.0166: real time      0.0168
     EDDAV:  cpu time      3.0786: real time      4.7168
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.8614: real time      0.8677
    MIXING:  cpu time      0.0452: real time      0.0456
    --------------------------------------------
      LOOP:  cpu time      6.2946: real time      7.9587

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.8318333E-04  (-0.3106531E-01)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2983071 magnetization       0.0000002

  free energy =  -0.195374593043E+02  energy without entropy=  -0.195374593043E+02


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      2.0795: real time      2.1007
    SETDIJ:  cpu time      0.0242: real time      0.0246
    EDDIAG:  cpu time      0.6646: real time      0.6724
  RMM-DIIS:  cpu time      2.4847: real time      2.5097
    ORTHCH:  cpu time      0.0448: real time      0.0451
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9133: real time      0.9202
    MIXING:  cpu time      0.0448: real time      0.0452
    --------------------------------------------
      LOOP:  cpu time      6.2568: real time      6.3188

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1179100E-03  (-0.2894407E-03)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2974788 magnetization      -0.0000007

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7885
  1.7885

  free energy =  -0.195373413943E+02  energy without entropy=  -0.195373413943E+02


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      2.0837: real time      2.0992
    SETDIJ:  cpu time      0.0234: real time      0.0239
    EDDIAG:  cpu time      0.7604: real time      0.7678
  RMM-DIIS:  cpu time      2.4789: real time      2.5068
    ORTHCH:  cpu time      0.0468: real time      0.0472
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8670: real time      0.8728
    MIXING:  cpu time      0.0496: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time      6.3105: real time      6.3683

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1373487E-03  (-0.1163262E-03)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2968711 magnetization      -0.0000019

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6710
  1.3202  2.0217

  free energy =  -0.195374787430E+02  energy without entropy=  -0.195374787430E+02


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      2.3427: real time      2.3628
    SETDIJ:  cpu time      0.0237: real time      0.0241
    EDDIAG:  cpu time      0.6656: real time      0.6728
  RMM-DIIS:  cpu time      2.4775: real time      2.5046
    ORTHCH:  cpu time      0.0416: real time      0.0419
       DOS:  cpu time      0.0005: real time      0.0004
    CHARGE:  cpu time      0.8893: real time      0.8957
    MIXING:  cpu time      0.0457: real time      0.0461
    --------------------------------------------
      LOOP:  cpu time      6.4865: real time      6.5485

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1041281E-04  (-0.1256446E-04)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2969359 magnetization      -0.0000026

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6469
  2.4450  0.8622  1.6335

  free energy =  -0.195374683302E+02  energy without entropy=  -0.195374683302E+02


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      2.3090: real time      2.3250
    SETDIJ:  cpu time      0.0317: real time      0.0319
    EDDIAG:  cpu time      0.6617: real time      0.6682
  RMM-DIIS:  cpu time      2.4722: real time      2.4953
    ORTHCH:  cpu time      0.0430: real time      0.0434
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      5.5186: real time      5.5647

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4863614E-07  (-0.6070079E-05)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2969359 magnetization      -0.0000026

  free energy =  -0.195374683789E+02  energy without entropy=  -0.195374683789E+02


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




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


    CHARGE:  cpu time      0.8440: real time      0.8498
    FORLOC:  cpu time      0.0243: real time      0.0245
    FORNL :  cpu time      0.9304: real time      0.9451
    STRESS:  cpu time      2.8531: real time      2.8916
    FORCOR:  cpu time      1.8198: real time      1.8347
    FORHAR:  cpu time      0.2497: real time      0.2522
    MIXING:  cpu time      0.0467: real time      0.0470
    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     0.02886     0.02886     0.02886
  Ewald      82.80279    82.26068     7.78978     0.42774     2.30491     0.42415
  Hartree   145.52930   145.47514   131.23768     0.04150     0.46682     0.12520
  E(xc)     -30.79662   -30.79805   -31.05437     0.00119     0.00851     0.00243
  Local    -296.68999  -296.27635  -228.79738    -0.32719    -2.13462    -0.46369
  n-local   -21.97424   -21.95888   -23.96642    -0.01493     0.06951     0.02157
  augment     1.17893     1.18101     1.77427    -0.00153    -0.01864    -0.00379
  Kinetic   119.94911   120.02987   142.94100    -0.05731    -0.74277    -0.17980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02815    -0.05772    -0.04657     0.06946    -0.04626    -0.07394
  in kB       0.00564    -0.01156    -0.00933     0.01391    -0.00927    -0.01481
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53746838 eV

  energy  without entropy=      -19.53746838  energy(sigma->0) =      -19.53746838
 
 d Force = 0.1618989E-03[-0.263E-02, 0.296E-02]  d Energy = 0.8631988E-04 0.756E-04
 d Force =-0.7565021E+00[-0.736E+00,-0.777E+00]  d Ewald  =-0.7568821E+00 0.380E-03


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


    POTLOK:  cpu time      2.1907: real time      2.2099


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


 Finite differences progress:
  Degree of freedom:   9/ 12
  Displacement:        2/  2
  Total:              18/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2533: real time      0.2638
    FEWALD:  cpu time      0.0211: real time      0.0212
    ORTHCH:  cpu time      0.3201: real time      0.3223
     LOOP+:  cpu time     40.4523: real time     42.4558


--------------------------------------- Ionic step       20  -------------------------------------------




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


    POTLOK:  cpu time      2.3160: real time      2.3331
    SETDIJ:  cpu time      0.0320: real time      0.0321
     EDDAV:  cpu time      3.0522: real time      4.2828
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      0.8030: real time      0.8082
    MIXING:  cpu time      0.0546: real time      0.0549
    --------------------------------------------
      LOOP:  cpu time      6.2583: real time      7.5116

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.4966107E-04  (-0.1564348E-01)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2951706 magnetization      -0.0000004

  free energy =  -0.195374186692E+02  energy without entropy=  -0.195374186692E+02


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      2.3877: real time      2.4084
    SETDIJ:  cpu time      0.0186: real time      0.0189
    EDDIAG:  cpu time      0.6628: real time      0.6712
  RMM-DIIS:  cpu time      2.4819: real time      2.5077
    ORTHCH:  cpu time      0.0412: real time      0.0415
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.8502: real time      0.8562
    MIXING:  cpu time      0.0464: real time      0.0467
    --------------------------------------------
      LOOP:  cpu time      6.4890: real time      6.5509

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4434115E-04  (-0.1357744E-03)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2955013 magnetization       0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9023
  1.9023

  free energy =  -0.195374630103E+02  energy without entropy=  -0.195374630103E+02


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      2.3522: real time      2.3773
    SETDIJ:  cpu time      0.0154: real time      0.0155
    EDDIAG:  cpu time      0.6639: real time      0.6716
  RMM-DIIS:  cpu time      2.4733: real time      2.5008
    ORTHCH:  cpu time      0.0405: real time      0.0407
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8153: real time      0.8212
    MIXING:  cpu time      0.0480: real time      0.0484
    --------------------------------------------
      LOOP:  cpu time      6.4101: real time      6.4772

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.7008141E-04  (-0.3761697E-04)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2957853 magnetization      -0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7147
  1.1674  2.2621

  free energy =  -0.195375330917E+02  energy without entropy=  -0.195375330917E+02


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      2.3418: real time      2.3604
    SETDIJ:  cpu time      0.0139: real time      0.0141
    EDDIAG:  cpu time      0.6626: real time      0.6710
  RMM-DIIS:  cpu time      2.4938: real time      2.5176
    ORTHCH:  cpu time      0.0524: real time      0.0527
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.5651: real time      5.6164

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.8700478E-05  (-0.4151101E-05)
 number of electron       8.0000002 magnetization      -0.0000000
 augmentation part        0.2957853 magnetization      -0.0000001

  free energy =  -0.195375417922E+02  energy without entropy=  -0.195375417922E+02


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




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


    CHARGE:  cpu time      0.8439: real time      0.8503
    FORLOC:  cpu time      0.0487: real time      0.0490
    FORNL :  cpu time      0.9288: real time      0.9440
    STRESS:  cpu time      2.8392: real time      2.8810
    FORCOR:  cpu time      2.0578: real time      2.0727
    FORHAR:  cpu time      0.2478: real time      0.2501
    MIXING:  cpu time      0.0446: real time      0.0450
    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     0.02886     0.02886     0.02886
  Ewald      82.09483    81.99060     8.38574     0.98178     1.92676     0.21255
  Hartree   145.33870   145.32221   131.24974     0.22815     0.36897     0.06223
  E(xc)     -30.78006   -30.78036   -31.03287     0.00533     0.00655     0.00168
  Local    -296.01266  -295.92461  -229.22537    -1.00725    -1.74772    -0.24405
  n-local   -21.89436   -21.89416   -23.89826    -0.00130     0.05324    -0.01434
  augment     1.17850     1.17892     1.76512    -0.00383    -0.01539    -0.00013
  Kinetic   119.95896   119.98471   142.64694    -0.27935    -0.59656    -0.05063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08723    -0.09384    -0.08011    -0.07647    -0.00416    -0.03268
  in kB      -0.01747    -0.01879    -0.01604    -0.01531    -0.00083    -0.00654
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53754179 eV

  energy  without entropy=      -19.53754179  energy(sigma->0) =      -19.53754179
 
 d Force = 0.4523179E-05[-0.998E-03, 0.101E-02]  d Energy = 0.7341333E-04-0.689E-04
 d Force = 0.3820098E+00[ 0.395E+00, 0.369E+00]  d Ewald  = 0.3820614E+00-0.516E-04


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


    POTLOK:  cpu time      2.1516: real time      2.1698


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


 Finite differences progress:
  Degree of freedom:  10/ 12
  Displacement:        1/  2
  Total:              19/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2693: real time      0.2808
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.3134: real time      0.3180
     LOOP+:  cpu time     34.5014: real time     36.0528


--------------------------------------- Ionic step       21  -------------------------------------------




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


    POTLOK:  cpu time      2.3613: real time      2.3800
    SETDIJ:  cpu time      0.0188: real time      0.0190
     EDDAV:  cpu time      3.0066: real time      4.3192
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.8886: real time      0.8941
    MIXING:  cpu time      0.0539: real time      0.0542
    --------------------------------------------
      LOOP:  cpu time      6.3302: real time      7.6677

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2139823E-03  (-0.3059739E-01)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2956941 magnetization      -0.0000003

  free energy =  -0.195373191095E+02  energy without entropy=  -0.195373191095E+02


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      2.0738: real time      2.0896
    SETDIJ:  cpu time      0.0273: real time      0.0275
    EDDIAG:  cpu time      0.6600: real time      0.6673
  RMM-DIIS:  cpu time      2.4854: real time      2.5134
    ORTHCH:  cpu time      0.0420: real time      0.0424
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.8888: real time      0.8946
    MIXING:  cpu time      0.0539: real time      0.0542
    --------------------------------------------
      LOOP:  cpu time      6.2316: real time      6.2894

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1134785E-03  (-0.1148057E-03)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2957291 magnetization       0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2986
  2.2986

  free energy =  -0.195374325880E+02  energy without entropy=  -0.195374325880E+02


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      2.2687: real time      2.2843
    SETDIJ:  cpu time      0.0181: real time      0.0182
    EDDIAG:  cpu time      0.6620: real time      0.6694
  RMM-DIIS:  cpu time      2.4713: real time      2.4987
    ORTHCH:  cpu time      0.0419: real time      0.0421
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.8584: real time      0.8642
    MIXING:  cpu time      0.0564: real time      0.0569
    --------------------------------------------
      LOOP:  cpu time      6.3785: real time      6.4356

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.7797258E-04  (-0.3310354E-04)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2957607 magnetization      -0.0000006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7895
  1.0869  2.4921

  free energy =  -0.195375105605E+02  energy without entropy=  -0.195375105605E+02


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      2.3723: real time      2.3920
    SETDIJ:  cpu time      0.0246: real time      0.0250
    EDDIAG:  cpu time      0.6579: real time      0.6656
  RMM-DIIS:  cpu time      2.4855: real time      2.5132
    ORTHCH:  cpu time      0.0410: real time      0.0414
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.5821: real time      5.6379

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.9031273E-05  (-0.5672931E-05)
 number of electron       8.0000001 magnetization      -0.0000000
 augmentation part        0.2957607 magnetization      -0.0000006

  free energy =  -0.195375195918E+02  energy without entropy=  -0.195375195918E+02


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




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


    CHARGE:  cpu time      0.8116: real time      0.8168
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      0.9332: real time      0.9460
    STRESS:  cpu time      2.8447: real time      2.8782
    FORCOR:  cpu time      1.8114: real time      1.8276
    FORHAR:  cpu time      0.2513: real time      0.2539
    MIXING:  cpu time      0.0447: real time      0.0451
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      82.09045    81.99614     8.38677    -0.97890     1.92859    -0.61974
  Hartree   145.33249   145.31787   131.24429    -0.22502     0.36956    -0.14231
  E(xc)     -30.78106   -30.78136   -31.03407    -0.00530     0.00667    -0.00332
  Local    -296.00568  -295.92527  -229.22443     1.00068    -1.74868     0.61309
  n-local   -21.89281   -21.89263   -23.89731     0.00247     0.05339     0.00173
  augment     1.17833     1.17868     1.76498     0.00378    -0.01543     0.00381
  Kinetic   119.95349   119.97622   142.64166     0.27616    -0.59763     0.18215
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09594    -0.10149    -0.08924     0.07387    -0.00353     0.03541
  in kB      -0.01921    -0.02033    -0.01787     0.01479    -0.00071     0.00709
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53751959 eV

  energy  without entropy=      -19.53751959  energy(sigma->0) =      -19.53751959
 
 d Force =-0.2390680E-04[-0.253E-02, 0.249E-02]  d Energy =-0.2220038E-04-0.171E-05
 d Force =-0.2192702E-02[ 0.289E-01,-0.333E-01]  d Ewald  =-0.2194118E-02 0.142E-05


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


    POTLOK:  cpu time      2.3452: real time      2.3670


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


 Finite differences progress:
  Degree of freedom:  10/ 12
  Displacement:        2/  2
  Total:              20/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2771: real time      0.2882
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.4167: real time      0.4217
     LOOP+:  cpu time     34.3401: real time     35.9595


--------------------------------------- Ionic step       22  -------------------------------------------




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


    POTLOK:  cpu time      2.2090: real time      2.2282
    SETDIJ:  cpu time      0.0203: real time      0.0206
     EDDAV:  cpu time      3.0234: real time      4.2431
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8570: real time      0.8635
    MIXING:  cpu time      0.0452: real time      0.0455
    --------------------------------------------
      LOOP:  cpu time      6.1553: real time      7.4014

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.3464922E-02  (-0.1669579E-01)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2931370 magnetization      -0.0000002

  free energy =  -0.195340456385E+02  energy without entropy=  -0.195340456385E+02


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      2.3449: real time      2.3617
    SETDIJ:  cpu time      0.0304: real time      0.0305
    EDDIAG:  cpu time      0.6641: real time      0.6686
  RMM-DIIS:  cpu time      2.4848: real time      2.5122
    ORTHCH:  cpu time      0.0477: real time      0.0480
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8266: real time      0.8319
    MIXING:  cpu time      0.0462: real time      0.0466
    --------------------------------------------
      LOOP:  cpu time      6.4461: real time      6.5010

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2698488E-03  (-0.2185244E-03)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2936678 magnetization       0.0000008

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7436
  1.7436

  free energy =  -0.195337757898E+02  energy without entropy=  -0.195337757898E+02


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      2.3603: real time      2.3785
    SETDIJ:  cpu time      0.0315: real time      0.0317
    EDDIAG:  cpu time      0.6657: real time      0.6708
  RMM-DIIS:  cpu time      2.4683: real time      2.4936
    ORTHCH:  cpu time      0.0474: real time      0.0477
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8460: real time      0.8516
    MIXING:  cpu time      0.0473: real time      0.0477
    --------------------------------------------
      LOOP:  cpu time      6.4672: real time      6.5224

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1807668E-04  (-0.9845861E-04)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2942096 magnetization      -0.0000010

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5564
  1.3045  1.8083

  free energy =  -0.195337938664E+02  energy without entropy=  -0.195337938664E+02


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      2.3234: real time      2.3475
    SETDIJ:  cpu time      0.0304: real time      0.0305
    EDDIAG:  cpu time      0.6660: real time      0.6709
  RMM-DIIS:  cpu time      2.4902: real time      2.5165
    ORTHCH:  cpu time      0.0412: real time      0.0415
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8946: real time      0.9011
    MIXING:  cpu time      0.0478: real time      0.0482
    --------------------------------------------
      LOOP:  cpu time      6.4944: real time      6.5571

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.4864443E-06  (-0.1028687E-04)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2941376 magnetization       0.0000011

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5924
  2.2378  1.6999  0.8395

  free energy =  -0.195337933800E+02  energy without entropy=  -0.195337933800E+02


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      2.0607: real time      2.0816
    SETDIJ:  cpu time      0.0266: real time      0.0268
    EDDIAG:  cpu time      0.6631: real time      0.6687
  RMM-DIIS:  cpu time      2.4808: real time      2.5086
    ORTHCH:  cpu time      0.0416: real time      0.0419
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8383: real time      0.8438
    MIXING:  cpu time      0.0499: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time      6.1624: real time      6.2232

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1028596E-04  (-0.6123662E-05)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2940365 magnetization      -0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3492
  2.3843  1.5700  0.8181  0.6244

  free energy =  -0.195338036660E+02  energy without entropy=  -0.195338036660E+02


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      2.3455: real time      2.3638
    SETDIJ:  cpu time      0.0218: real time      0.0221
    EDDIAG:  cpu time      0.6607: real time      0.6686
  RMM-DIIS:  cpu time      2.4863: real time      2.5023
    ORTHCH:  cpu time      0.0415: real time      0.0418
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      5.5563: real time      5.5990

 eigenvalue-minimisations  :   122
 total energy-change (2. order) : 0.7681489E-05  (-0.1037211E-05)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2940365 magnetization      -0.0000003

  free energy =  -0.195337959845E+02  energy without entropy=  -0.195337959845E+02


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




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


    CHARGE:  cpu time      0.8555: real time      0.8612
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      0.9313: real time      0.9441
    STRESS:  cpu time      2.8528: real time      2.8918
    FORCOR:  cpu time      1.8349: real time      1.8512
    FORHAR:  cpu time      0.2549: real time      0.2573
    MIXING:  cpu time      0.0490: real time      0.0494
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      81.97466    81.49036     7.94179    -0.00014     1.31103    -0.20446
  Hartree   144.95427   145.17157   130.86603     0.00144     0.36584    -0.03962
  E(xc)     -30.73432   -30.73068   -30.98830     0.00004     0.00626    -0.00070
  Local    -295.42172  -295.56302  -228.44864    -0.00219    -1.38594     0.18667
  n-local   -21.79788   -21.72228   -23.78261     0.00076     0.08988    -0.00555
  augment     1.17399     1.17518     1.76131    -0.00007    -0.01277     0.00167
  Kinetic   119.72605   119.51820   142.45524    -0.00255    -0.57397     0.06302
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09609    -0.63181    -0.16632    -0.00270    -0.19967     0.00104
  in kB      -0.01925    -0.12653    -0.03331    -0.00054    -0.03999     0.00021
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53379598 eV

  energy  without entropy=      -19.53379598  energy(sigma->0) =      -19.53379598
 
 d Force =-0.3687756E-02[-0.824E-02, 0.865E-03]  d Energy =-0.3723607E-02 0.359E-04
 d Force = 0.1066450E+01[ 0.106E+01, 0.107E+01]  d Ewald  = 0.1066537E+01-0.874E-04


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


    POTLOK:  cpu time      2.3528: real time      2.3703


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


 Finite differences progress:
  Degree of freedom:  11/ 12
  Displacement:        1/  2
  Total:              21/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2703: real time      0.2819
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.6865: real time      0.6923
     LOOP+:  cpu time     47.4503: real time     49.0868


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      2.1511: real time      2.1699
    SETDIJ:  cpu time      0.0198: real time      0.0201
     EDDAV:  cpu time      2.9754: real time      3.9991
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8142: real time      0.8198
    MIXING:  cpu time      0.0439: real time      0.0443
    --------------------------------------------
      LOOP:  cpu time      6.0051: real time      7.0539

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2004494E-02  (-0.3755925E-01)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2995474 magnetization      -0.0000003

  free energy =  -0.195358081601E+02  energy without entropy=  -0.195358081601E+02


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      2.0861: real time      2.1037
    SETDIJ:  cpu time      0.0144: real time      0.0146
    EDDIAG:  cpu time      0.6647: real time      0.6735
  RMM-DIIS:  cpu time      2.4775: real time      2.5011
    ORTHCH:  cpu time      0.0407: real time      0.0409
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8570: real time      0.8631
    MIXING:  cpu time      0.0468: real time      0.0471
    --------------------------------------------
      LOOP:  cpu time      6.1886: real time      6.2455

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1412735E-02  (-0.7326540E-03)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2983359 magnetization      -0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6479
  1.6479

  free energy =  -0.195343954249E+02  energy without entropy=  -0.195343954249E+02


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      2.3651: real time      2.3843
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.6647: real time      0.6745
  RMM-DIIS:  cpu time      2.4704: real time      2.4949
    ORTHCH:  cpu time      0.0465: real time      0.0469
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.8539: real time      0.8599
    MIXING:  cpu time      0.0450: real time      0.0452
    --------------------------------------------
      LOOP:  cpu time      6.4608: real time      6.5211

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.9037235E-04  (-0.3214325E-03)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2973272 magnetization       0.0000005

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5650
  1.5650  1.5650

  free energy =  -0.195343050526E+02  energy without entropy=  -0.195343050526E+02


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      2.1336: real time      2.1524
    SETDIJ:  cpu time      0.0211: real time      0.0214
    EDDIAG:  cpu time      0.6637: real time      0.6725
  RMM-DIIS:  cpu time      2.4592: real time      2.4837
    ORTHCH:  cpu time      0.0534: real time      0.0537
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8379: real time      0.8437
    MIXING:  cpu time      0.0531: real time      0.0534
    --------------------------------------------
      LOOP:  cpu time      6.2227: real time      6.2815

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.3781599E-04  (-0.2588724E-04)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2974633 magnetization       0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6366
  2.3724  0.9570  1.5803

  free energy =  -0.195342672366E+02  energy without entropy=  -0.195342672366E+02


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      2.2859: real time      2.3036
    SETDIJ:  cpu time      0.0214: real time      0.0217
    EDDIAG:  cpu time      0.6610: real time      0.6693
  RMM-DIIS:  cpu time      2.4816: real time      2.5090
    ORTHCH:  cpu time      0.0409: real time      0.0411
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8536: real time      0.8590
    MIXING:  cpu time      0.0472: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time      6.3919: real time      6.4517

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2417206E-04  (-0.1390841E-04)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2976425 magnetization       0.0000004

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3676
  2.2975  1.3869  0.8930  0.8930

  free energy =  -0.195342914087E+02  energy without entropy=  -0.195342914087E+02


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      2.1269: real time      2.1431
    SETDIJ:  cpu time      0.0153: real time      0.0155
    EDDIAG:  cpu time      0.6619: real time      0.6691
  RMM-DIIS:  cpu time      2.4702: real time      2.4947
    ORTHCH:  cpu time      0.0425: real time      0.0429
       DOS:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      5.3179: real time      5.3664

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2005380E-05  (-0.1551481E-05)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2976425 magnetization       0.0000004

  free energy =  -0.195342894033E+02  energy without entropy=  -0.195342894033E+02


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




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


    CHARGE:  cpu time      0.8648: real time      0.8709
    FORLOC:  cpu time      0.0432: real time      0.0434
    FORNL :  cpu time      0.9319: real time      0.9441
    STRESS:  cpu time      2.8366: real time      2.8764
    FORCOR:  cpu time      2.0273: real time      2.0435
    FORHAR:  cpu time      0.2581: real time      0.2601
    MIXING:  cpu time      0.0485: real time      0.0488
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      82.18446    82.53209     8.86158     0.00321     2.58111    -0.20262
  Hartree   145.71529   145.47110   131.63203     0.00141     0.37240    -0.03967
  E(xc)     -30.83009   -30.83442   -31.08195     0.00002     0.00702    -0.00071
  Local    -296.58074  -296.30063  -230.02845    -0.00427    -2.12197     0.18522
  n-local   -21.99096   -22.06826   -24.01697     0.00041     0.01581    -0.00592
  augment     1.18307     1.18149     1.76873     0.00000    -0.01882     0.00173
  Kinetic   120.19487   120.44674   142.83381    -0.00212    -0.62362     0.06371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09524     0.45696    -0.00235    -0.00133     0.21193     0.00173
  in kB      -0.01907     0.09152    -0.00047    -0.00027     0.04244     0.00035
  external pressure =        0.02 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53428940 eV

  energy  without entropy=      -19.53428940  energy(sigma->0) =      -19.53428940
 
 d Force = 0.8386969E-04[-0.163E-01, 0.165E-01]  d Energy = 0.4934188E-03-0.410E-03
 d Force =-0.2171782E+01[-0.222E+01,-0.212E+01]  d Ewald  =-0.2171278E+01-0.504E-03


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


    POTLOK:  cpu time      2.3154: real time      2.3328


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


 Finite differences progress:
  Degree of freedom:  11/ 12
  Displacement:        2/  2
  Total:              22/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2650: real time      0.2759
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.6780: real time      0.8379
     LOOP+:  cpu time     46.8884: real time     48.4888


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      2.2955: real time      2.3112
    SETDIJ:  cpu time      0.0327: real time      0.0329
     EDDAV:  cpu time      4.2168: real time      5.7094
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.8405: real time      0.8460
    MIXING:  cpu time      0.0550: real time      0.0553
    --------------------------------------------
      LOOP:  cpu time      7.4417: real time      8.9560

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.4025955E-02  (-0.1912014E-01)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2925358 magnetization       0.0000003

  free energy =  -0.195383173641E+02  energy without entropy=  -0.195383173641E+02


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      2.0790: real time      2.0953
    SETDIJ:  cpu time      0.0196: real time      0.0199
    EDDIAG:  cpu time      0.6609: real time      0.6691
  RMM-DIIS:  cpu time      2.4743: real time      2.5042
    ORTHCH:  cpu time      0.0420: real time      0.0424
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8826: real time      0.8883
    MIXING:  cpu time      0.0541: real time      0.0543
    --------------------------------------------
      LOOP:  cpu time      6.2132: real time      6.2741

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1070085E-02  (-0.4028479E-03)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2939315 magnetization       0.0000003

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

  free energy =  -0.195372472792E+02  energy without entropy=  -0.195372472792E+02


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      2.2689: real time      2.2850
    SETDIJ:  cpu time      0.0189: real time      0.0192
    EDDIAG:  cpu time      0.8585: real time      0.8658
  RMM-DIIS:  cpu time      2.4659: real time      2.4936
    ORTHCH:  cpu time      0.0426: real time      0.0430
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.8772: real time      0.8834
    MIXING:  cpu time      0.0630: real time      0.0633
    --------------------------------------------
      LOOP:  cpu time      6.5957: real time      6.6538

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2187650E-04  (-0.1677723E-03)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2946461 magnetization       0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6412
  1.6412  1.6412

  free energy =  -0.195372691557E+02  energy without entropy=  -0.195372691557E+02


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      2.1006: real time      2.1171
    SETDIJ:  cpu time      0.0204: real time      0.0208
    EDDIAG:  cpu time      0.6603: real time      0.6667
  RMM-DIIS:  cpu time      2.4591: real time      2.4866
    ORTHCH:  cpu time      0.0420: real time      0.0423
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.9276: real time      0.9342
    MIXING:  cpu time      0.0459: real time      0.0463
    --------------------------------------------
      LOOP:  cpu time      6.2565: real time      6.3145

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1610953E-04  (-0.1512317E-04)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2945212 magnetization      -0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5799
  2.3532  0.9677  1.4188

  free energy =  -0.195372530462E+02  energy without entropy=  -0.195372530462E+02


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      2.2756: real time      2.2925
    SETDIJ:  cpu time      0.0155: real time      0.0158
    EDDIAG:  cpu time      0.6622: real time      0.6699
  RMM-DIIS:  cpu time      2.4714: real time      2.4948
    ORTHCH:  cpu time      0.0480: real time      0.0483
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.8884: real time      0.8949
    MIXING:  cpu time      0.0513: real time      0.0518
    --------------------------------------------
      LOOP:  cpu time      6.4126: real time      6.4681

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1068413E-04  (-0.5115783E-05)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2944377 magnetization       0.0000004

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3171
  2.2941  1.2615  0.8563  0.8563

  free energy =  -0.195372637303E+02  energy without entropy=  -0.195372637303E+02


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      2.3213: real time      2.3380
    SETDIJ:  cpu time      0.0307: real time      0.0310
    EDDIAG:  cpu time      0.6640: real time      0.6723
  RMM-DIIS:  cpu time      2.4724: real time      2.4927
    ORTHCH:  cpu time      0.0471: real time      0.0506
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      5.5375: real time      5.5865

 eigenvalue-minimisations  :   126
 total energy-change (2. order) :-0.2626483E-06  (-0.8771959E-06)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2944377 magnetization       0.0000004

  free energy =  -0.195372639930E+02  energy without entropy=  -0.195372639930E+02


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




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


    CHARGE:  cpu time      0.8839: real time      0.8893
    FORLOC:  cpu time      0.0195: real time      0.0196
    FORNL :  cpu time      0.9336: real time      0.9498
    STRESS:  cpu time      2.8530: real time      2.8880
    FORCOR:  cpu time      1.8840: real time      1.8988
    FORHAR:  cpu time      0.2542: real time      0.2566
    MIXING:  cpu time      0.0464: real time      0.0466
    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     0.02886     0.02886     0.02886
  Ewald      82.07461    80.95301     9.02873     0.00059     2.54348    -0.20300
  Hartree   145.18787   145.07850   131.25871     0.00126     0.54792    -0.03953
  E(xc)     -30.76149   -30.76453   -31.01121     0.00002     0.00999    -0.00071
  Local    -295.82700  -294.97134  -229.69513    -0.00246    -2.41326     0.18520
  n-local   -21.83392   -21.80000   -23.82283     0.00055     0.08794    -0.00581
  augment     1.17520     1.17950     1.75549    -0.00003    -0.02094     0.00170
  Kinetic   119.86265   120.02499   142.31630    -0.00188    -0.86030     0.06367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09321    -0.27102    -0.14108    -0.00196    -0.10517     0.00151
  in kB      -0.01867    -0.05428    -0.02825    -0.00039    -0.02106     0.00030
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53726399 eV

  energy  without entropy=      -19.53726399  energy(sigma->0) =      -19.53726399
 
 d Force = 0.3115474E-02[-0.509E-02, 0.113E-01]  d Energy = 0.2974590E-02 0.141E-03
 d Force = 0.1521975E+01[ 0.150E+01, 0.155E+01]  d Ewald  = 0.1521776E+01 0.200E-03


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


    POTLOK:  cpu time      2.3426: real time      2.3589


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


 Finite differences progress:
  Degree of freedom:  12/ 12
  Displacement:        1/  2
  Total:              23/ 24
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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
 
    WAVPRE:  cpu time      0.2708: real time      0.2809
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.3151: real time      0.3193
     LOOP+:  cpu time     48.2924: real time     50.1954


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      2.3104: real time      2.3289
    SETDIJ:  cpu time      0.0263: real time      0.0265
     EDDAV:  cpu time      3.0334: real time      4.3691
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.7845: real time      0.7896
    MIXING:  cpu time      0.0453: real time      0.0456
    --------------------------------------------
      LOOP:  cpu time      6.2005: real time      7.5605

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2394869E-03  (-0.3140178E-01)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2985309 magnetization       0.0000004

  free energy =  -0.195375032172E+02  energy without entropy=  -0.195375032172E+02


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      2.1031: real time      2.1205
    SETDIJ:  cpu time      0.0320: real time      0.0322
    EDDIAG:  cpu time      0.6630: real time      0.6690
  RMM-DIIS:  cpu time      2.4685: real time      2.4916
    ORTHCH:  cpu time      0.0413: real time      0.0415
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.8736: real time      0.8796
    MIXING:  cpu time      0.0448: real time      0.0451
    --------------------------------------------
      LOOP:  cpu time      6.2277: real time      6.2809

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2412559E-03  (-0.3114684E-03)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2975987 magnetization      -0.0000000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7598
  1.7598

  free energy =  -0.195372619613E+02  energy without entropy=  -0.195372619613E+02


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      2.3862: real time      2.4007
    SETDIJ:  cpu time      0.0292: real time      0.0294
    EDDIAG:  cpu time      0.6729: real time      0.6784
  RMM-DIIS:  cpu time      2.4615: real time      2.4877
    ORTHCH:  cpu time      0.0463: real time      0.0466
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8540: real time      0.8596
    MIXING:  cpu time      0.0543: real time      0.0545
    --------------------------------------------
      LOOP:  cpu time      6.5048: real time      6.5573

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1260165E-03  (-0.1387911E-03)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2969158 magnetization       0.0000006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6788
  1.4578  1.8997

  free energy =  -0.195373879779E+02  energy without entropy=  -0.195373879779E+02


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      2.1256: real time      2.1440
    SETDIJ:  cpu time      0.0309: real time      0.0311
    EDDIAG:  cpu time      0.6612: real time      0.6662
  RMM-DIIS:  cpu time      2.4577: real time      2.4788
    ORTHCH:  cpu time      0.0426: real time      0.0428
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.8423: real time      0.8477
    MIXING:  cpu time      0.0483: real time      0.0487
    --------------------------------------------
      LOOP:  cpu time      6.2102: real time      6.2609

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1942504E-04  (-0.1386773E-04)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2970105 magnetization       0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6734
  2.4863  0.9170  1.6171

  free energy =  -0.195373685528E+02  energy without entropy=  -0.195373685528E+02


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      2.4549: real time      2.4732
    SETDIJ:  cpu time      0.0316: real time      0.0317
    EDDIAG:  cpu time      0.6610: real time      0.6654
  RMM-DIIS:  cpu time      2.4696: real time      2.4949
    ORTHCH:  cpu time      0.0413: real time      0.0416
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.6590: real time      5.7074

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.4833025E-05  (-0.6340309E-05)
 number of electron       8.0000001 magnetization       0.0000000
 augmentation part        0.2970105 magnetization       0.0000002

  free energy =  -0.195373733858E+02  energy without entropy=  -0.195373733858E+02


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




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


    CHARGE:  cpu time      0.8521: real time      0.8588
    FORLOC:  cpu time      0.0355: real time      0.0357
    FORNL :  cpu time      0.9282: real time      0.9433
    STRESS:  cpu time      2.8255: real time      2.8713
    FORCOR:  cpu time      2.0609: real time      2.0776
    FORHAR:  cpu time      0.2497: real time      0.2521
    MIXING:  cpu time      0.0456: real time      0.0460
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02886     0.02886     0.02886
  Ewald      82.08037    83.06047     7.75363     0.00242     1.29161    -0.20417
  Hartree   145.47859   145.56500   131.24046     0.00151     0.18829    -0.03978
  E(xc)     -30.80011   -30.79757   -31.05612     0.00003     0.00329    -0.00072
  Local    -296.16427  -296.89615  -228.77337    -0.00420    -1.06532     0.18622
  n-local   -21.95336   -21.98903   -23.97422     0.00036     0.01927    -0.00596
  augment     1.18188     1.17806     1.77505    -0.00001    -0.00984     0.00178
  Kinetic   120.05648   119.93334   142.97253    -0.00196    -0.33012     0.06426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09156     0.08298    -0.03318    -0.00185     0.09717     0.00163
  in kB      -0.01834     0.01662    -0.00665    -0.00037     0.01946     0.00033
  external pressure =       -0.00 kB  Pullay stress =        0.00 kB



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.53737339 eV

  energy  without entropy=      -19.53737339  energy(sigma->0) =      -19.53737339
 
 d Force = 0.2133030E-03[-0.300E-02, 0.343E-02]  d Energy = 0.1093929E-03 0.104E-03
 d Force =-0.8377349E+00[-0.819E+00,-0.856E+00]  d Ewald  =-0.8381294E+00 0.394E-03


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


    POTLOK:  cpu time      2.1286: real time      2.1472


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


 Finite differences progress:
  Degree of freedom:  12/ 12
  Displacement:        2/  2
  Total:              24/ 24
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z          3X          3Y          3Z          4X          4Y          4Z 
  1X   -58.651163    0.014358    0.109597   26.771556  -12.798415   13.494553   26.632711   12.760647  -13.603403    5.246896    0.023409   -0.000748
  1Y     0.096649  -58.582574   -1.071442  -12.683980   12.714925   -7.794489   12.571364   12.727572   -7.870318    0.015967   33.140078   16.736249
  1Z     0.089739   -0.998603  -19.346626    9.027575   -5.254095    6.027649   -9.122742   -5.316934    6.150191    0.005428   11.569632    7.168786
  2X    26.825534  -12.624833    9.022692  -29.306343   14.075348  -10.723081    2.430045   -1.773299    1.439766    0.050764    0.322784    0.260623
  2Y   -12.747512   12.966988   -5.016928   13.965161  -13.674418    6.132682    1.828363   -0.792542    0.474164   -3.046011    1.499972   -1.589917
  2Z    13.507249   -7.795898    5.818477  -10.638645    6.116279   -6.076056   -1.502990    0.579852    0.152385   -1.365615    1.099767    0.105194
  3X    26.673941   12.583275   -9.023452    2.421540    1.779185   -1.504361  -29.125619  -14.031619   10.816766    0.030137   -0.330841   -0.288952
  3Y    12.696488   12.796855   -5.150395   -1.812950   -0.748775    0.513563  -13.948620  -13.588632    6.231625    3.065081    1.540552   -1.594793
  3Z   -13.707133   -7.821211    6.009582    1.530699    0.553365    0.115634   10.782734    6.179224   -6.211490    1.393700    1.088622    0.086273
  4X     5.768217    0.102268    0.084515   -0.120870   -3.040853   -1.314571   -0.071365    3.037495    1.265716   -5.575983   -0.098909   -0.035660
  4Y     0.045655   33.181262   11.390225    0.377169    1.591970    1.100432   -0.373259    1.602403    1.092027   -0.049565  -36.375634  -13.582684
  4Z     0.003134   16.698528    6.963190    0.317672   -1.596289    0.096770   -0.315082   -1.612731    0.090723   -0.005724  -13.489508   -7.150683
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =  105.693920 THz   664.094484 2PiTHz 3525.569673 cm-1   437.114733 meV
             X         Y         Z           dx          dy          dz
      7.348664  7.831377  8.089873    -0.235722    0.154163    0.003049  
      8.168994  7.348453  8.460838     0.636818   -0.373323    0.277285  
      6.530369  7.348318  8.465451     0.267643    0.183815   -0.124050  
      7.349748  8.767041  8.500583    -0.020442   -0.387803   -0.165063  
 
   2 f  =  105.633361 THz   663.713984 2PiTHz 3523.549658 cm-1   436.864283 meV
             X         Y         Z           dx          dy          dz
      7.348664  7.831377  8.089873     0.154222    0.235604    0.004742  
      8.168994  7.348453  8.460838    -0.018660    0.039924   -0.013468  
      6.530369  7.348318  8.465451    -0.571717   -0.323549    0.251001  
      7.349748  8.767041  8.500583     0.011576   -0.599097   -0.254878  
 
   3 f  =  101.389583 THz   637.049539 2PiTHz 3381.992454 cm-1   419.313434 meV
             X         Y         Z           dx          dy          dz
      7.348664  7.831377  8.089873     0.001236   -0.000560   -0.137381  
      8.168994  7.348453  8.460838     0.467679   -0.271088    0.157368  
      6.530369  7.348318  8.465451    -0.472370   -0.275380    0.162927  
      7.349748  8.767041  8.500583     0.001665    0.550962    0.187280  
 
   4 f  =   49.130055 THz   308.693242 2PiTHz 1638.802245 cm-1   203.185491 meV
             X         Y         Z           dx          dy          dz
      7.348664  7.831377  8.089873    -0.239058   -0.024956   -0.000775  
      8.168994  7.348453  8.460838     0.122578    0.424532    0.209368  
      6.530369  7.348318  8.465451     0.042639   -0.312130   -0.230809  
      7.349748  8.767041  8.500583     0.741498   -0.016038    0.023387  
 
   5 f  =   48.826288 THz   306.784613 2PiTHz 1628.669643 cm-1   201.929209 meV
             X         Y         Z           dx          dy          dz
      7.348664  7.831377  8.089873    -0.025448    0.239736    0.006978  
      8.168994  7.348453  8.460838    -0.366836   -0.486235    0.132030  
      6.530369  7.348318  8.465451     0.382048   -0.561004    0.082221  
      7.349748  8.767041  8.500583     0.079851    0.141939   -0.243794  
 
   6 f  =   29.698006 THz   186.598074 2PiTHz  990.618845 cm-1   122.821028 meV
             X         Y         Z           dx          dy          dz
      7.348664  7.831377  8.089873    -0.001087   -0.012036    0.403069  
      8.168994  7.348453  8.460838     0.160044   -0.079041   -0.495646  
      6.530369  7.348318  8.465451    -0.166925   -0.078057   -0.499462  
      7.349748  8.767041  8.500583    -0.000669    0.198399   -0.486909  
 
   7 f  =    6.081427 THz    38.210730 2PiTHz  202.854556 cm-1    25.150748 meV
             X         Y         Z           dx          dy          dz
      7.348664  7.831377  8.089873     0.000436   -0.001511    0.017732  
      8.168994  7.348453  8.460838     0.065060    0.424682    0.416769  
      6.530369  7.348318  8.465451     0.064840   -0.364766   -0.324023  
      7.349748  8.767041  8.500583    -0.626534    0.035021   -0.073332  
 
   8 f  =    3.704405 THz    23.275462 2PiTHz  123.565643 cm-1    15.320180 meV
             X         Y         Z           dx          dy          dz
      7.348664  7.831377  8.089873     0.085041    0.079777    0.048851  
      8.168994  7.348453  8.460838     0.103231    0.308873    0.207514  
      6.530369  7.348318  8.465451     0.105717    0.255864    0.492318  
      7.349748  8.767041  8.500583     0.059576    0.309315   -0.645485  
 
   9 f  =    1.167426 THz     7.335154 2PiTHz   38.941142 cm-1     4.828084 meV
             X         Y         Z           dx          dy          dz
      7.348664  7.831377  8.089873     0.639291    0.081024   -0.361562  
      8.168994  7.348453  8.460838     0.357845    0.146572   -0.349865  
      6.530369  7.348318  8.465451     0.358548   -0.218515    0.002034  
      7.349748  8.767041  8.500583     0.050050   -0.039719    0.041008  
 
  10 f/i=    0.305725 THz     1.920924 2PiTHz   10.197875 cm-1     1.264375 meV
             X         Y         Z           dx          dy          dz
      7.348664  7.831377  8.089873     0.384566   -0.306475    0.756728  
      8.168994  7.348453  8.460838     0.121657   -0.057651    0.194587  
      6.530369  7.348318  8.465451     0.122092   -0.116524    0.202736  
      7.349748  8.767041  8.500583     0.070695   -0.087384    0.217571  
 
  11 f/i=    1.114467 THz     7.002400 2PiTHz   37.174606 cm-1     4.609062 meV
             X         Y         Z           dx          dy          dz
      7.348664  7.831377  8.089873     0.000259   -0.862400   -0.314787  
      8.168994  7.348453  8.460838    -0.025348   -0.163669    0.057852  
      6.530369  7.348318  8.465451    -0.027043   -0.117262    0.000918  
      7.349748  8.767041  8.500583     0.011580   -0.132695   -0.306877  
 
  12 f/i=    2.870427 THz    18.035422 2PiTHz   95.747123 cm-1    11.871125 meV
             X         Y         Z           dx          dy          dz
      7.348664  7.831377  8.089873     0.546842    0.109042   -0.115867  
      8.168994  7.348453  8.460838    -0.204444   -0.187871    0.459196  
      6.530369  7.348318  8.465451    -0.207740    0.306352   -0.443953  
      7.349748  8.767041  8.500583     0.198791    0.060354   -0.102144  
 
 Finite differences POTIM=  1.500000000000000E-002
  LATTYP: Found a simple cubic cell.
 ALAT       =    20.0000000000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_1 .


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

 
 KPOINTS: Kpoints                                 

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)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.050000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.050000000

  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     40.0232: real time     52.8006
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   424288. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       1097. kBytes
   fftplans  :      43557. kBytes
   grid      :     343104. kBytes
   one-center:         24. kBytes
   wavefun   :       6506. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1290.455
                            User time (sec):     1254.767
                          System time (sec):       35.688
                         Elapsed time (sec):     1360.251
  
                   Maximum memory used (kb):     1156372.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1965458
                          Major page faults:          340
                 Voluntary context switches:        70294
